Entering Gaussian System, Link 0=g09 Input=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.com Output=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.log Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/tmp/pbs.1232034.cx1/Gau-21194.inp" -scrdir="/tmp/pbs.1232034.cx1/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21195. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Feb-2018 ****************************************** %chk=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_ cHN1_opt_b3lyp_6311gdp_gd3bj.chk %nprocshared=16 Will use up to 16 processors via shared memory. %mem=40800MB ---------------------------------------------------------------------- # opt=(verytight) scf=conver=9 b3lyp/6-311g(d,p) scrf=(smd,solvent=gen eric) int=ultrafine empiricaldispersion=gd3bj ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32203,71=1,72=-2,74=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=-2,74=-5,75=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.32773 -0.56298 -0.00737 C 0.34931 -2.32376 0.40639 H 1.31067 -2.56252 0.8643 H -0.4493 -2.54107 1.11766 H 0.20717 -2.91814 -0.49742 C -1.34933 -0.13191 -0.56222 H -2.0583 -0.26665 0.25583 H -1.36938 0.91022 -0.88394 H -1.64007 -0.76772 -1.39976 C 1.43255 -0.25682 -1.40595 H 1.71033 0.79625 -1.44609 H 2.33812 -0.84794 -1.29639 H 0.90979 -0.54123 -2.32149 C 0.67817 0.40659 1.48441 H 1.59924 0.00338 1.90256 H -0.13794 0.17899 2.18043 C 0.80797 1.91651 1.24571 H -0.14657 2.33062 0.90275 H 1.55222 2.10203 0.4707 C 1.25575 2.62634 2.5243 H 2.23207 2.25192 2.84008 H 1.34751 3.70095 2.35521 H 0.54744 2.46967 3.34331 N 3.61576 0.06456 0.72668 O 3.61902 2.1681 -0.52797 O 3.07483 -1.87193 2.11877 S 4.51133 1.09875 -0.12246 S 4.10855 -1.36939 1.22727 O 5.82588 1.38481 0.38968 O 5.50532 -1.55051 1.52389 F 4.76929 0.24716 -1.51369 F 3.85303 -2.27813 -0.15289 Add virtual bond connecting atoms N24 and H15 Dist= 4.41D+00. Add virtual bond connecting atoms O25 and H19 Dist= 4.34D+00. Add virtual bond connecting atoms O26 and H3 Dist= 4.29D+00. Add virtual bond connecting atoms O26 and H15 Dist= 4.53D+00. Add virtual bond connecting atoms F32 and H12 Dist= 4.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8089 estimate D2E/DX2 ! ! R2 R(1,6) 1.8183 estimate D2E/DX2 ! ! R3 R(1,10) 1.8084 estimate D2E/DX2 ! ! R4 R(1,14) 1.8134 estimate D2E/DX2 ! ! R5 R(2,3) 1.0913 estimate D2E/DX2 ! ! R6 R(2,4) 1.0913 estimate D2E/DX2 ! ! R7 R(2,5) 1.091 estimate D2E/DX2 ! ! R8 R(3,26) 2.2722 estimate D2E/DX2 ! ! R9 R(6,7) 1.0909 estimate D2E/DX2 ! ! R10 R(6,8) 1.0908 estimate D2E/DX2 ! ! R11 R(6,9) 1.091 estimate D2E/DX2 ! ! R12 R(10,11) 1.0898 estimate D2E/DX2 ! ! R13 R(10,12) 1.087 estimate D2E/DX2 ! ! R14 R(10,13) 1.092 estimate D2E/DX2 ! ! R15 R(12,32) 2.3765 estimate D2E/DX2 ! ! R16 R(14,15) 1.0889 estimate D2E/DX2 ! ! R17 R(14,16) 1.0965 estimate D2E/DX2 ! ! R18 R(14,17) 1.5342 estimate D2E/DX2 ! ! R19 R(15,24) 2.3351 estimate D2E/DX2 ! ! R20 R(15,26) 2.396 estimate D2E/DX2 ! ! R21 R(17,18) 1.0956 estimate D2E/DX2 ! ! R22 R(17,19) 1.0904 estimate D2E/DX2 ! ! R23 R(17,20) 1.5294 estimate D2E/DX2 ! ! R24 R(19,25) 2.2964 estimate D2E/DX2 ! ! R25 R(20,21) 1.0923 estimate D2E/DX2 ! ! R26 R(20,22) 1.0917 estimate D2E/DX2 ! ! R27 R(20,23) 1.0941 estimate D2E/DX2 ! ! R28 R(24,27) 1.6102 estimate D2E/DX2 ! ! R29 R(24,28) 1.5968 estimate D2E/DX2 ! ! R30 R(25,27) 1.4506 estimate D2E/DX2 ! ! R31 R(26,28) 1.4546 estimate D2E/DX2 ! ! R32 R(27,29) 1.4395 estimate D2E/DX2 ! ! R33 R(27,31) 1.6515 estimate D2E/DX2 ! ! R34 R(28,30) 1.4394 estimate D2E/DX2 ! ! R35 R(28,32) 1.6721 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.1539 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.5365 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.268 estimate D2E/DX2 ! ! A4 A(6,1,10) 106.6992 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.6089 estimate D2E/DX2 ! ! A6 A(10,1,14) 115.3178 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6301 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.5231 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.8317 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.1245 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0707 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.6403 estimate D2E/DX2 ! ! A13 A(2,3,26) 148.1188 estimate D2E/DX2 ! ! A14 A(1,6,7) 109.9568 estimate D2E/DX2 ! ! A15 A(1,6,8) 109.4769 estimate D2E/DX2 ! ! A16 A(1,6,9) 109.9917 estimate D2E/DX2 ! ! A17 A(7,6,8) 109.1007 estimate D2E/DX2 ! ! A18 A(7,6,9) 109.3004 estimate D2E/DX2 ! ! A19 A(8,6,9) 108.9928 estimate D2E/DX2 ! ! A20 A(1,10,11) 110.3521 estimate D2E/DX2 ! ! A21 A(1,10,12) 109.8134 estimate D2E/DX2 ! ! A22 A(1,10,13) 108.1712 estimate D2E/DX2 ! ! A23 A(11,10,12) 108.4722 estimate D2E/DX2 ! ! A24 A(11,10,13) 110.0485 estimate D2E/DX2 ! ! A25 A(12,10,13) 109.981 estimate D2E/DX2 ! ! A26 A(10,12,32) 155.0717 estimate D2E/DX2 ! ! A27 A(1,14,15) 106.3431 estimate D2E/DX2 ! ! A28 A(1,14,16) 105.5085 estimate D2E/DX2 ! ! A29 A(1,14,17) 114.4931 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.9955 estimate D2E/DX2 ! ! A31 A(15,14,17) 110.6465 estimate D2E/DX2 ! ! A32 A(16,14,17) 111.4705 estimate D2E/DX2 ! ! A33 A(14,15,24) 121.8274 estimate D2E/DX2 ! ! A34 A(14,15,26) 147.7109 estimate D2E/DX2 ! ! A35 A(24,15,26) 62.2327 estimate D2E/DX2 ! ! A36 A(14,17,18) 110.304 estimate D2E/DX2 ! ! A37 A(14,17,19) 109.6201 estimate D2E/DX2 ! ! A38 A(14,17,20) 110.5777 estimate D2E/DX2 ! ! A39 A(18,17,19) 107.9314 estimate D2E/DX2 ! ! A40 A(18,17,20) 109.9601 estimate D2E/DX2 ! ! A41 A(19,17,20) 108.3846 estimate D2E/DX2 ! ! A42 A(17,19,25) 158.1722 estimate D2E/DX2 ! ! A43 A(17,20,21) 110.138 estimate D2E/DX2 ! ! A44 A(17,20,22) 110.6081 estimate D2E/DX2 ! ! A45 A(17,20,23) 111.7039 estimate D2E/DX2 ! ! A46 A(21,20,22) 107.8821 estimate D2E/DX2 ! ! A47 A(21,20,23) 108.25 estimate D2E/DX2 ! ! A48 A(22,20,23) 108.1386 estimate D2E/DX2 ! ! A49 A(15,24,27) 139.7024 estimate D2E/DX2 ! ! A50 A(15,24,28) 94.8827 estimate D2E/DX2 ! ! A51 A(27,24,28) 124.7834 estimate D2E/DX2 ! ! A52 A(19,25,27) 114.2586 estimate D2E/DX2 ! ! A53 A(3,26,15) 73.1365 estimate D2E/DX2 ! ! A54 A(3,26,28) 108.5658 estimate D2E/DX2 ! ! A55 A(15,26,28) 96.4277 estimate D2E/DX2 ! ! A56 A(24,27,25) 106.1874 estimate D2E/DX2 ! ! A57 A(24,27,29) 116.6116 estimate D2E/DX2 ! ! A58 A(24,27,31) 101.5336 estimate D2E/DX2 ! ! A59 A(25,27,29) 120.9773 estimate D2E/DX2 ! ! A60 A(25,27,31) 103.9293 estimate D2E/DX2 ! ! A61 A(29,27,31) 105.0431 estimate D2E/DX2 ! ! A62 A(24,28,26) 106.4438 estimate D2E/DX2 ! ! A63 A(24,28,30) 118.4959 estimate D2E/DX2 ! ! A64 A(24,28,32) 100.4938 estimate D2E/DX2 ! ! A65 A(26,28,30) 121.3222 estimate D2E/DX2 ! ! A66 A(26,28,32) 102.0939 estimate D2E/DX2 ! ! A67 A(30,28,32) 104.4775 estimate D2E/DX2 ! ! A68 A(12,32,28) 99.6425 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -172.5801 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -53.4784 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 66.9842 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 71.4932 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -169.4051 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -48.9425 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -55.716 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 63.3858 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -176.1516 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 64.0844 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -176.0684 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -56.3325 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -178.1544 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -58.3073 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 61.4287 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -53.847 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 66.0001 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -174.2639 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -159.878 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -40.3497 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 79.6854 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 83.275 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -157.1968 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -37.1617 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -36.1524 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 83.3758 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -156.5891 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 52.5187 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -62.0311 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 175.0241 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 169.7274 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 55.1776 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -67.7672 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -71.3481 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 174.1021 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 51.1573 estimate D2E/DX2 ! ! D37 D(1,2,3,26) 30.4235 estimate D2E/DX2 ! ! D38 D(4,2,3,26) -88.9281 estimate D2E/DX2 ! ! D39 D(5,2,3,26) 150.7111 estimate D2E/DX2 ! ! D40 D(2,3,26,15) -1.387 estimate D2E/DX2 ! ! D41 D(2,3,26,28) -92.6241 estimate D2E/DX2 ! ! D42 D(1,10,12,32) -8.7237 estimate D2E/DX2 ! ! D43 D(11,10,12,32) 111.9474 estimate D2E/DX2 ! ! D44 D(13,10,12,32) -127.6517 estimate D2E/DX2 ! ! D45 D(10,12,32,28) -55.2346 estimate D2E/DX2 ! ! D46 D(1,14,15,24) 62.0797 estimate D2E/DX2 ! ! D47 D(1,14,15,26) -25.386 estimate D2E/DX2 ! ! D48 D(16,14,15,24) 174.9239 estimate D2E/DX2 ! ! D49 D(16,14,15,26) 87.4581 estimate D2E/DX2 ! ! D50 D(17,14,15,24) -62.823 estimate D2E/DX2 ! ! D51 D(17,14,15,26) -150.2888 estimate D2E/DX2 ! ! D52 D(1,14,17,18) 64.482 estimate D2E/DX2 ! ! D53 D(1,14,17,19) -54.2299 estimate D2E/DX2 ! ! D54 D(1,14,17,20) -173.6683 estimate D2E/DX2 ! ! D55 D(15,14,17,18) -175.3789 estimate D2E/DX2 ! ! D56 D(15,14,17,19) 65.9092 estimate D2E/DX2 ! ! D57 D(15,14,17,20) -53.5292 estimate D2E/DX2 ! ! D58 D(16,14,17,18) -55.1824 estimate D2E/DX2 ! ! D59 D(16,14,17,19) -173.8943 estimate D2E/DX2 ! ! D60 D(16,14,17,20) 66.6673 estimate D2E/DX2 ! ! D61 D(14,15,24,27) 47.3798 estimate D2E/DX2 ! ! D62 D(14,15,24,28) -142.2162 estimate D2E/DX2 ! ! D63 D(26,15,24,27) -169.7139 estimate D2E/DX2 ! ! D64 D(26,15,24,28) 0.6901 estimate D2E/DX2 ! ! D65 D(14,15,26,3) -1.8481 estimate D2E/DX2 ! ! D66 D(14,15,26,28) 105.6488 estimate D2E/DX2 ! ! D67 D(24,15,26,3) -108.2565 estimate D2E/DX2 ! ! D68 D(24,15,26,28) -0.7596 estimate D2E/DX2 ! ! D69 D(14,17,19,25) -66.5128 estimate D2E/DX2 ! ! D70 D(18,17,19,25) 173.3181 estimate D2E/DX2 ! ! D71 D(20,17,19,25) 54.2636 estimate D2E/DX2 ! ! D72 D(14,17,20,21) 60.8808 estimate D2E/DX2 ! ! D73 D(14,17,20,22) -179.9555 estimate D2E/DX2 ! ! D74 D(14,17,20,23) -59.448 estimate D2E/DX2 ! ! D75 D(18,17,20,21) -177.0673 estimate D2E/DX2 ! ! D76 D(18,17,20,22) -57.9036 estimate D2E/DX2 ! ! D77 D(18,17,20,23) 62.6039 estimate D2E/DX2 ! ! D78 D(19,17,20,21) -59.3002 estimate D2E/DX2 ! ! D79 D(19,17,20,22) 59.8634 estimate D2E/DX2 ! ! D80 D(19,17,20,23) -179.6291 estimate D2E/DX2 ! ! D81 D(17,19,25,27) 32.575 estimate D2E/DX2 ! ! D82 D(15,24,27,25) -19.9759 estimate D2E/DX2 ! ! D83 D(15,24,27,29) 118.1736 estimate D2E/DX2 ! ! D84 D(15,24,27,31) -128.3407 estimate D2E/DX2 ! ! D85 D(28,24,27,25) 171.6915 estimate D2E/DX2 ! ! D86 D(28,24,27,29) -50.159 estimate D2E/DX2 ! ! D87 D(28,24,27,31) 63.3268 estimate D2E/DX2 ! ! D88 D(15,24,28,26) -1.0488 estimate D2E/DX2 ! ! D89 D(15,24,28,30) -142.032 estimate D2E/DX2 ! ! D90 D(15,24,28,32) 105.0226 estimate D2E/DX2 ! ! D91 D(27,24,28,26) 171.4082 estimate D2E/DX2 ! ! D92 D(27,24,28,30) 30.425 estimate D2E/DX2 ! ! D93 D(27,24,28,32) -82.5204 estimate D2E/DX2 ! ! D94 D(19,25,27,24) 9.7337 estimate D2E/DX2 ! ! D95 D(19,25,27,29) -126.1799 estimate D2E/DX2 ! ! D96 D(19,25,27,31) 116.3823 estimate D2E/DX2 ! ! D97 D(3,26,28,24) 75.3537 estimate D2E/DX2 ! ! D98 D(3,26,28,30) -145.0126 estimate D2E/DX2 ! ! D99 D(3,26,28,32) -29.565 estimate D2E/DX2 ! ! D100 D(15,26,28,24) 1.0249 estimate D2E/DX2 ! ! D101 D(15,26,28,30) 140.6585 estimate D2E/DX2 ! ! D102 D(15,26,28,32) -103.8938 estimate D2E/DX2 ! ! D103 D(24,28,32,12) -18.6443 estimate D2E/DX2 ! ! D104 D(26,28,32,12) 90.8743 estimate D2E/DX2 ! ! D105 D(30,28,32,12) -141.9393 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 192 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.327731 -0.562977 -0.007370 2 6 0 0.349307 -2.323765 0.406387 3 1 0 1.310666 -2.562522 0.864302 4 1 0 -0.449304 -2.541067 1.117661 5 1 0 0.207173 -2.918138 -0.497422 6 6 0 -1.349335 -0.131907 -0.562221 7 1 0 -2.058302 -0.266646 0.255833 8 1 0 -1.369376 0.910220 -0.883943 9 1 0 -1.640069 -0.767718 -1.399758 10 6 0 1.432548 -0.256819 -1.405949 11 1 0 1.710330 0.796248 -1.446089 12 1 0 2.338123 -0.847941 -1.296387 13 1 0 0.909789 -0.541231 -2.321493 14 6 0 0.678170 0.406587 1.484406 15 1 0 1.599241 0.003382 1.902564 16 1 0 -0.137942 0.178989 2.180428 17 6 0 0.807969 1.916510 1.245709 18 1 0 -0.146570 2.330615 0.902748 19 1 0 1.552219 2.102031 0.470696 20 6 0 1.255745 2.626336 2.524296 21 1 0 2.232066 2.251918 2.840075 22 1 0 1.347512 3.700948 2.355205 23 1 0 0.547437 2.469671 3.343309 24 7 0 3.615761 0.064555 0.726680 25 8 0 3.619024 2.168104 -0.527967 26 8 0 3.074831 -1.871930 2.118770 27 16 0 4.511328 1.098745 -0.122456 28 16 0 4.108550 -1.369389 1.227270 29 8 0 5.825880 1.384814 0.389678 30 8 0 5.505323 -1.550509 1.523888 31 9 0 4.769289 0.247158 -1.513695 32 9 0 3.853031 -2.278132 -0.152888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808877 0.000000 3 H 2.392520 1.091285 0.000000 4 H 2.404645 1.091288 1.778242 0.000000 5 H 2.408624 1.091033 1.788422 1.783715 0.000000 6 C 1.818305 2.937316 3.875366 3.071825 3.192178 7 H 2.418727 3.170329 4.122042 2.916267 3.567938 8 H 2.412232 3.882973 4.722174 4.094427 4.158273 9 H 2.419277 3.105005 4.129664 3.301528 2.975033 10 C 1.808418 2.954698 3.238080 3.889443 3.067505 11 H 2.414329 3.875375 4.096215 4.730170 4.117780 12 H 2.405087 3.005476 2.943473 4.057592 3.076525 13 H 2.386300 3.306493 3.794155 4.204076 3.077433 14 C 1.813355 2.953828 3.098417 3.177163 3.899138 15 H 2.363334 3.035868 2.783007 3.359588 4.029028 16 H 2.356655 3.106189 3.368462 2.936856 4.108793 17 C 2.819342 4.346811 4.523262 4.633263 5.174291 18 H 3.070204 4.706965 5.105664 4.885808 5.443805 19 H 2.971563 4.586808 4.687358 5.097354 5.286634 20 C 4.176393 5.459915 5.448196 5.620309 6.400896 21 H 4.433742 5.514027 5.285025 5.755794 6.478314 22 H 4.980238 6.410263 6.438572 6.612323 7.297270 23 H 4.524630 5.625104 5.661357 5.572656 6.625366 24 N 3.426918 4.059111 3.497704 4.844263 4.691839 25 O 4.308414 5.633911 5.444791 6.437055 6.124665 26 O 3.712194 3.250368 2.272198 3.724177 4.020258 27 S 4.503004 5.414395 4.962137 6.276463 5.899296 28 S 4.058230 3.964416 3.063245 4.707322 4.538053 29 O 5.846467 6.614128 6.016136 7.437771 7.132476 30 O 5.488846 5.332095 4.365131 6.050108 5.833224 31 F 4.759493 5.461923 5.050866 6.475488 5.644893 32 F 3.923095 3.548373 2.753030 4.493720 3.717606 6 7 8 9 10 6 C 0.000000 7 H 1.090872 0.000000 8 H 1.090842 1.777279 0.000000 9 H 1.090986 1.779599 1.776180 0.000000 10 C 2.909700 3.866219 3.079813 3.114808 0.000000 11 H 3.317265 4.269528 3.132664 3.697744 1.089828 12 H 3.827408 4.698494 4.123929 3.980343 1.086966 13 H 2.892443 3.940504 3.060695 2.720784 1.091965 14 C 2.930774 3.074234 3.170988 3.882219 3.059958 15 H 3.845461 4.020231 4.171290 4.689675 3.322913 16 H 3.014341 2.755075 3.382528 3.996295 3.939349 17 C 3.481176 3.736514 3.207627 4.494048 3.484932 18 H 3.107538 3.289222 2.589409 4.139051 3.810316 19 H 3.804788 4.323501 3.433828 4.682388 3.016669 20 C 4.890903 4.949563 4.631674 5.941678 4.877568 21 H 5.484950 5.606133 5.351528 6.487512 4.996170 22 H 5.520429 5.634601 5.065740 6.557009 5.460534 23 H 5.061533 4.879530 4.896501 6.145124 5.547308 24 N 5.133424 5.703191 5.306679 5.730459 3.068845 25 O 5.475017 6.226908 5.156852 6.085814 3.381092 26 O 5.457897 5.691795 6.042154 5.985784 4.210620 27 S 6.004604 6.720672 5.932797 6.553996 3.600527 28 S 5.875555 6.339542 6.297739 6.349008 3.915692 29 O 7.395287 8.056399 7.322504 7.973448 5.022012 30 O 7.304151 7.775905 7.688584 7.759967 5.181223 31 F 6.203753 7.071861 6.206404 6.490210 3.376306 32 F 5.642557 6.257554 6.162269 5.831825 3.393318 11 12 13 14 15 11 H 0.000000 12 H 1.766322 0.000000 13 H 1.787749 1.784671 0.000000 14 C 3.131292 3.473053 3.928979 0.000000 15 H 3.443030 3.391752 4.314465 1.088945 0.000000 16 H 4.116885 4.390185 4.678007 1.096488 1.768008 17 C 3.052052 4.055344 4.333104 1.534175 2.172010 18 H 3.364431 4.594901 4.445124 2.172649 3.076280 19 H 2.324679 3.527402 3.898188 2.160116 2.541020 20 C 4.395432 5.276340 5.799555 2.518382 2.717430 21 H 4.556576 5.170173 6.015969 2.767251 2.517004 22 H 4.797786 5.916741 6.329233 3.472625 3.733664 23 H 5.204901 5.978284 6.425481 2.780095 3.043784 24 N 2.981102 2.560822 4.120755 3.052962 2.335123 25 O 2.523499 3.365665 4.230507 3.975074 3.830539 26 O 4.657173 3.640685 5.116063 3.367201 2.396019 27 S 3.112732 3.144920 4.527291 4.213572 3.712247 28 S 4.193840 3.126526 4.848880 3.871397 2.938904 29 O 4.544689 4.471293 5.935322 5.352969 4.696984 30 O 5.360038 4.298687 6.076556 5.208953 4.220835 31 F 3.108585 2.675263 4.021173 5.074572 4.666847 32 F 3.964259 2.376548 4.047511 4.468578 3.809168 16 17 18 19 20 16 H 0.000000 17 C 2.188019 0.000000 18 H 2.502406 1.095559 0.000000 19 H 3.078623 1.090400 1.767711 0.000000 20 C 2.837273 1.529425 2.164106 2.140109 0.000000 21 H 3.217003 2.163921 3.068768 2.469537 1.092295 22 H 3.826397 2.169402 2.493938 2.479882 1.091698 23 H 2.658808 2.184900 2.541126 3.065396 1.094087 24 N 4.027004 3.403355 4.395584 2.911193 3.919671 25 O 5.040513 3.333355 4.031508 2.296383 3.887335 26 O 3.812084 4.500353 5.433003 4.563646 4.869078 27 S 5.269244 4.031809 4.925907 3.180368 4.465160 28 S 4.619381 4.657393 5.648132 4.376984 5.078050 29 O 6.342553 5.118097 6.068603 4.334183 5.194623 30 O 5.938741 5.844890 6.884245 5.484277 6.042000 31 F 6.142647 5.108141 5.860517 4.210451 5.857546 32 F 5.235425 5.368752 6.192877 4.986825 6.161738 21 22 23 24 25 21 H 0.000000 22 H 1.765566 0.000000 23 H 1.771620 1.769891 0.000000 24 N 3.341498 4.584801 4.695311 0.000000 25 O 3.643403 3.977695 4.950997 2.449300 0.000000 26 O 4.270440 5.839221 5.170756 2.445505 4.860374 27 S 3.911705 4.787483 5.440900 1.610162 1.450577 28 S 4.385909 5.882507 5.647790 1.596755 3.979240 29 O 4.435292 5.411428 6.145145 2.596398 2.515120 30 O 5.187004 6.749539 6.637226 2.610444 4.647184 31 F 5.423272 6.213341 6.808384 2.526510 2.446386 32 F 5.666278 6.951083 6.759584 2.513587 4.468160 26 27 28 29 30 26 O 0.000000 27 S 3.988926 0.000000 28 S 1.454612 2.841773 0.000000 29 O 4.600479 1.439501 3.352076 0.000000 30 O 2.522794 3.273686 1.439361 3.163117 0.000000 31 F 4.533930 1.651451 3.250029 2.456313 3.605588 32 F 2.435370 3.440578 1.672106 4.195674 2.463957 31 32 31 F 0.000000 32 F 3.011381 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.344994 -0.487095 -0.431937 2 6 0 -2.323418 -2.247883 -0.018180 3 1 0 -1.362059 -2.486640 0.439735 4 1 0 -3.122029 -2.465185 0.693094 5 1 0 -2.465552 -2.842256 -0.921989 6 6 0 -4.022060 -0.056025 -0.986788 7 1 0 -4.731027 -0.190764 -0.168734 8 1 0 -4.042101 0.986102 -1.308510 9 1 0 -4.312794 -0.691836 -1.824325 10 6 0 -1.240177 -0.180937 -1.830516 11 1 0 -0.962395 0.872130 -1.870656 12 1 0 -0.334602 -0.772059 -1.720954 13 1 0 -1.762936 -0.465349 -2.746060 14 6 0 -1.994555 0.482469 1.059839 15 1 0 -1.073484 0.079264 1.477997 16 1 0 -2.810667 0.254871 1.755861 17 6 0 -1.864756 1.992392 0.821142 18 1 0 -2.819295 2.406497 0.478181 19 1 0 -1.120506 2.177913 0.046129 20 6 0 -1.416980 2.702218 2.099729 21 1 0 -0.440659 2.327800 2.415508 22 1 0 -1.325213 3.776830 1.930638 23 1 0 -2.125288 2.545553 2.918742 24 7 0 0.943036 0.140437 0.302113 25 8 0 0.946299 2.243986 -0.952534 26 8 0 0.402106 -1.796048 1.694203 27 16 0 1.838603 1.174627 -0.547023 28 16 0 1.435825 -1.293507 0.802703 29 8 0 3.153155 1.460696 -0.034889 30 8 0 2.832598 -1.474627 1.099321 31 9 0 2.096564 0.323040 -1.938262 32 9 0 1.180306 -2.202250 -0.577455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4928474 0.3107420 0.2626628 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1881.6825312819 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1881.6078674608 Hartrees. Using the following non-standard input for PCM: eps=12.00 epsinf=2.190 SurfaceTensionAtInterface=44.6 HBondAcidity=0.960 HBondBasicity=0.354 CarbonAromaticity=0.0 ElectronegativeHalogenicity=0.438 --- end of non-standard input. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1881.6320887162 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.79D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 16188987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1227 400. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-13 for 1678 1153. Error on total polarization charges = 0.04238 SCF Done: E(RB3LYP) = -1931.61849207 A.U. after 15 cycles NFock= 15 Conv=0.40D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.20 (included in total energy above) ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.12773 -89.12675 -77.12159 -24.70505 -24.69786 Alpha occ. eigenvalues -- -19.15954 -19.15692 -19.15130 -19.15126 -14.34794 Alpha occ. eigenvalues -- -10.18539 -10.18421 -10.18307 -10.18235 -10.17033 Alpha occ. eigenvalues -- -10.15373 -8.18559 -8.18476 -6.61650 -6.15032 Alpha occ. eigenvalues -- -6.14923 -6.14713 -6.14667 -6.14653 -6.14582 Alpha occ. eigenvalues -- -4.77706 -4.77689 -4.77652 -1.25568 -1.24385 Alpha occ. eigenvalues -- -1.14488 -1.13577 -1.05807 -1.05567 -0.94941 Alpha occ. eigenvalues -- -0.82865 -0.77988 -0.73887 -0.72064 -0.71875 Alpha occ. eigenvalues -- -0.69543 -0.64058 -0.60394 -0.59961 -0.55900 Alpha occ. eigenvalues -- -0.55332 -0.53815 -0.52572 -0.50757 -0.48578 Alpha occ. eigenvalues -- -0.47823 -0.47107 -0.46034 -0.45546 -0.45447 Alpha occ. eigenvalues -- -0.44706 -0.44334 -0.43218 -0.42660 -0.42163 Alpha occ. eigenvalues -- -0.41806 -0.40739 -0.40626 -0.40077 -0.39869 Alpha occ. eigenvalues -- -0.39569 -0.38619 -0.37407 -0.37158 -0.36374 Alpha occ. eigenvalues -- -0.35824 -0.34953 -0.34485 -0.34145 -0.33459 Alpha occ. eigenvalues -- -0.33120 -0.32482 -0.30635 Alpha virt. eigenvalues -- -0.01951 -0.00030 0.03419 0.03774 0.04151 Alpha virt. eigenvalues -- 0.04938 0.05169 0.06356 0.06537 0.07135 Alpha virt. eigenvalues -- 0.08498 0.08912 0.09658 0.09883 0.10887 Alpha virt. eigenvalues -- 0.11371 0.11884 0.12166 0.12444 0.13360 Alpha virt. eigenvalues -- 0.13840 0.14352 0.15428 0.15767 0.16661 Alpha virt. eigenvalues -- 0.17039 0.18061 0.18942 0.19504 0.20717 Alpha virt. eigenvalues -- 0.21400 0.21983 0.22298 0.23235 0.24509 Alpha virt. eigenvalues -- 0.25416 0.25889 0.26315 0.27210 0.28629 Alpha virt. eigenvalues -- 0.30104 0.32929 0.34353 0.34601 0.35104 Alpha virt. eigenvalues -- 0.36732 0.38913 0.41006 0.41845 0.43091 Alpha virt. eigenvalues -- 0.45072 0.46171 0.47123 0.47873 0.49698 Alpha virt. eigenvalues -- 0.51472 0.53694 0.54144 0.54957 0.56050 Alpha virt. eigenvalues -- 0.57001 0.57589 0.58065 0.58478 0.58748 Alpha virt. eigenvalues -- 0.59512 0.59928 0.60209 0.60493 0.61471 Alpha virt. eigenvalues -- 0.61764 0.62115 0.63458 0.63884 0.64953 Alpha virt. eigenvalues -- 0.65463 0.66107 0.67624 0.68142 0.69377 Alpha virt. eigenvalues -- 0.70408 0.71158 0.72759 0.74745 0.76474 Alpha virt. eigenvalues -- 0.78712 0.79811 0.81904 0.82615 0.82753 Alpha virt. eigenvalues -- 0.84217 0.84745 0.86200 0.86858 0.87041 Alpha virt. eigenvalues -- 0.87849 0.89175 0.89882 0.91286 0.91449 Alpha virt. eigenvalues -- 0.91882 0.94003 0.95418 0.96696 0.97999 Alpha virt. eigenvalues -- 0.99542 1.00566 1.02036 1.03205 1.03733 Alpha virt. eigenvalues -- 1.05660 1.06679 1.07592 1.08252 1.09004 Alpha virt. eigenvalues -- 1.10443 1.11417 1.12119 1.13163 1.14517 Alpha virt. eigenvalues -- 1.15903 1.17615 1.18533 1.19810 1.23172 Alpha virt. eigenvalues -- 1.24623 1.26514 1.27798 1.29265 1.32057 Alpha virt. eigenvalues -- 1.35464 1.38429 1.39509 1.40659 1.43386 Alpha virt. eigenvalues -- 1.44614 1.45927 1.46412 1.47307 1.49551 Alpha virt. eigenvalues -- 1.51481 1.52528 1.53142 1.53436 1.53949 Alpha virt. eigenvalues -- 1.54667 1.55275 1.55974 1.57269 1.58626 Alpha virt. eigenvalues -- 1.58987 1.60808 1.61388 1.62472 1.64178 Alpha virt. eigenvalues -- 1.64935 1.66680 1.67531 1.68736 1.69984 Alpha virt. eigenvalues -- 1.70288 1.70760 1.71709 1.73457 1.74127 Alpha virt. eigenvalues -- 1.75135 1.76525 1.78103 1.79364 1.80059 Alpha virt. eigenvalues -- 1.81165 1.84061 1.86220 1.87357 1.88742 Alpha virt. eigenvalues -- 1.91922 1.93480 1.94560 1.95589 1.97434 Alpha virt. eigenvalues -- 2.00135 2.01367 2.03712 2.07609 2.08290 Alpha virt. eigenvalues -- 2.11446 2.12512 2.13511 2.13894 2.15491 Alpha virt. eigenvalues -- 2.16616 2.18512 2.19807 2.22588 2.23393 Alpha virt. eigenvalues -- 2.24375 2.29670 2.30733 2.33456 2.35320 Alpha virt. eigenvalues -- 2.37319 2.38775 2.41610 2.42963 2.44610 Alpha virt. eigenvalues -- 2.45789 2.46877 2.47330 2.47825 2.48226 Alpha virt. eigenvalues -- 2.48397 2.50877 2.51044 2.53903 2.54429 Alpha virt. eigenvalues -- 2.55821 2.56659 2.58720 2.59144 2.60669 Alpha virt. eigenvalues -- 2.61513 2.62646 2.64078 2.66363 2.67730 Alpha virt. eigenvalues -- 2.71771 2.72829 2.75493 2.77299 2.77639 Alpha virt. eigenvalues -- 2.77725 2.77823 2.78452 2.80067 2.81398 Alpha virt. eigenvalues -- 2.81632 2.83598 2.83850 2.84686 2.85629 Alpha virt. eigenvalues -- 2.91699 2.93857 2.94909 2.96149 2.96616 Alpha virt. eigenvalues -- 2.96796 2.98461 3.04278 3.07547 3.08676 Alpha virt. eigenvalues -- 3.10512 3.26770 3.31560 3.32361 3.37116 Alpha virt. eigenvalues -- 3.37726 3.39568 3.47486 3.48805 3.69543 Alpha virt. eigenvalues -- 3.71057 3.72306 3.73103 3.74210 3.74961 Alpha virt. eigenvalues -- 3.75424 3.75850 3.76633 3.77104 3.78395 Alpha virt. eigenvalues -- 3.78698 3.79379 3.80667 3.81204 3.82168 Alpha virt. eigenvalues -- 3.82528 3.84782 3.88437 4.00864 4.04520 Alpha virt. eigenvalues -- 4.07156 4.12550 4.16146 4.25101 4.76808 Alpha virt. eigenvalues -- 4.79584 4.80142 4.84536 4.86080 4.87773 Alpha virt. eigenvalues -- 4.90729 4.93388 4.98004 5.00327 5.17335 Alpha virt. eigenvalues -- 5.18203 6.07685 6.10257 6.12001 6.12160 Alpha virt. eigenvalues -- 6.13645 6.18090 7.13098 7.80182 7.90278 Alpha virt. eigenvalues -- 13.99421 14.00364 14.04029 17.12783 17.14245 Alpha virt. eigenvalues -- 17.21312 17.29811 17.37746 17.44117 23.83708 Alpha virt. eigenvalues -- 23.87426 23.88903 23.89130 23.90294 23.94342 Alpha virt. eigenvalues -- 35.31401 49.75538 49.77054 49.79098 49.80610 Alpha virt. eigenvalues -- 66.69443 66.69940 163.26420 188.82305 188.94011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.275015 0.353690 -0.022821 -0.021616 -0.026621 0.334975 2 C 0.353690 5.161071 0.381985 0.386630 0.388212 -0.050344 3 H -0.022821 0.381985 0.461415 -0.010580 -0.009607 0.003479 4 H -0.021616 0.386630 -0.010580 0.474743 -0.011219 -0.002499 5 H -0.026621 0.388212 -0.009607 -0.011219 0.478263 -0.001810 6 C 0.334975 -0.050344 0.003479 -0.002499 -0.001810 5.163700 7 H -0.031140 -0.002506 -0.000013 0.000650 -0.000138 0.390732 8 H -0.032362 0.003350 -0.000141 0.000062 -0.000102 0.390507 9 H -0.031213 -0.002973 0.000015 -0.000050 0.000566 0.392499 10 C 0.327455 -0.046512 -0.001730 0.003404 -0.001975 -0.054927 11 H -0.027432 0.002891 0.000068 -0.000132 -0.000014 -0.000536 12 H -0.030162 -0.003514 0.000723 0.000184 -0.000220 0.003114 13 H -0.027387 -0.001074 -0.000199 -0.000134 0.000103 -0.005081 14 C 0.327705 -0.046779 -0.002551 -0.001615 0.003429 -0.053976 15 H -0.041694 -0.001462 0.001153 -0.000258 0.000105 0.003651 16 H -0.030389 -0.001850 0.000049 0.000320 -0.000055 -0.004900 17 C -0.056122 0.002869 0.000018 -0.000007 -0.000147 -0.001032 18 H -0.008407 -0.000028 -0.000007 0.000001 -0.000001 0.001889 19 H -0.009597 0.000026 0.000028 -0.000002 -0.000002 -0.000719 20 C 0.009426 -0.000127 -0.000015 -0.000002 0.000007 -0.000199 21 H -0.000162 -0.000003 -0.000005 0.000001 0.000000 -0.000001 22 H -0.000860 0.000005 0.000001 0.000000 0.000000 0.000015 23 H -0.000076 0.000000 0.000000 0.000002 0.000000 -0.000010 24 N 0.001316 -0.000465 -0.001401 -0.000046 -0.000082 -0.000003 25 O -0.002533 0.000002 -0.000005 0.000000 0.000000 0.000002 26 O 0.011005 -0.011218 0.013974 0.000228 0.000115 0.000007 27 S -0.000542 0.000052 -0.000069 -0.000001 -0.000002 -0.000031 28 S 0.000521 -0.000053 -0.005446 0.000246 0.000151 -0.000011 29 O -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000582 -0.000006 -0.000254 0.000001 0.000001 0.000000 31 F -0.002145 0.000002 0.000016 0.000000 -0.000001 0.000000 32 F 0.006829 -0.000644 0.003160 0.000025 -0.000012 0.000002 7 8 9 10 11 12 1 P -0.031140 -0.032362 -0.031213 0.327455 -0.027432 -0.030162 2 C -0.002506 0.003350 -0.002973 -0.046512 0.002891 -0.003514 3 H -0.000013 -0.000141 0.000015 -0.001730 0.000068 0.000723 4 H 0.000650 0.000062 -0.000050 0.003404 -0.000132 0.000184 5 H -0.000138 -0.000102 0.000566 -0.001975 -0.000014 -0.000220 6 C 0.390732 0.390507 0.392499 -0.054927 -0.000536 0.003114 7 H 0.480733 -0.010282 -0.009949 0.003427 -0.000086 -0.000170 8 H -0.010282 0.477970 -0.010793 -0.001517 0.000401 -0.000010 9 H -0.009949 -0.010793 0.480230 -0.002523 -0.000228 -0.000131 10 C 0.003427 -0.001517 -0.002523 5.199546 0.388278 0.379804 11 H -0.000086 0.000401 -0.000228 0.388278 0.461926 -0.010369 12 H -0.000170 -0.000010 -0.000131 0.379804 -0.010369 0.487343 13 H 0.000231 0.000010 0.000984 0.391757 -0.010319 -0.012817 14 C -0.002389 -0.002327 0.003293 -0.041163 -0.002904 -0.001040 15 H -0.000124 -0.000180 -0.000196 -0.001960 -0.000114 0.000501 16 H 0.000743 -0.000097 -0.000013 0.002981 0.000116 -0.000090 17 C 0.000190 0.001936 -0.000057 -0.001035 0.000947 0.000361 18 H 0.000414 0.001096 0.000082 -0.000239 -0.000083 -0.000023 19 H -0.000034 -0.000202 -0.000057 0.001564 0.001469 -0.000135 20 C -0.000019 -0.000048 0.000015 -0.000148 -0.000070 -0.000008 21 H 0.000001 0.000002 0.000001 0.000036 0.000009 0.000019 22 H 0.000002 0.000006 -0.000001 0.000009 0.000020 -0.000001 23 H -0.000003 0.000005 -0.000002 -0.000006 -0.000011 0.000001 24 N 0.000003 0.000015 -0.000002 -0.013822 -0.003040 0.002870 25 O 0.000000 -0.000016 -0.000001 -0.002250 0.012975 -0.001695 26 O 0.000007 0.000002 0.000003 -0.000479 -0.000018 -0.001101 27 S -0.000004 -0.000019 -0.000007 -0.005302 -0.001088 -0.004763 28 S 0.000012 0.000014 0.000005 -0.001255 0.000009 -0.007174 29 O 0.000000 0.000000 0.000000 -0.000020 0.000045 -0.000023 30 O 0.000000 0.000000 0.000000 -0.000010 0.000004 -0.000143 31 F 0.000000 0.000000 0.000000 0.000412 0.000130 0.009120 32 F 0.000000 0.000001 0.000002 -0.007018 -0.000003 0.017396 13 14 15 16 17 18 1 P -0.027387 0.327705 -0.041694 -0.030389 -0.056122 -0.008407 2 C -0.001074 -0.046779 -0.001462 -0.001850 0.002869 -0.000028 3 H -0.000199 -0.002551 0.001153 0.000049 0.000018 -0.000007 4 H -0.000134 -0.001615 -0.000258 0.000320 -0.000007 0.000001 5 H 0.000103 0.003429 0.000105 -0.000055 -0.000147 -0.000001 6 C -0.005081 -0.053976 0.003651 -0.004900 -0.001032 0.001889 7 H 0.000231 -0.002389 -0.000124 0.000743 0.000190 0.000414 8 H 0.000010 -0.002327 -0.000180 -0.000097 0.001936 0.001096 9 H 0.000984 0.003293 -0.000196 -0.000013 -0.000057 0.000082 10 C 0.391757 -0.041163 -0.001960 0.002981 -0.001035 -0.000239 11 H -0.010319 -0.002904 -0.000114 0.000116 0.000947 -0.000083 12 H -0.012817 -0.001040 0.000501 -0.000090 0.000361 -0.000023 13 H 0.475213 0.002793 -0.000227 -0.000103 -0.000126 -0.000086 14 C 0.002793 5.333284 0.394311 0.393504 0.310338 -0.040803 15 H -0.000227 0.394311 0.489095 -0.014490 -0.028849 0.006194 16 H -0.000103 0.393504 -0.014490 0.488916 -0.025682 -0.004769 17 C -0.000126 0.310338 -0.028849 -0.025682 4.952726 0.411700 18 H -0.000086 -0.040803 0.006194 -0.004769 0.411700 0.573096 19 H 0.000055 -0.042742 -0.002267 0.006781 0.410823 -0.031661 20 C 0.000017 -0.053710 -0.008439 -0.005084 0.361536 -0.035262 21 H -0.000002 -0.008085 0.003738 -0.000557 -0.035145 0.008197 22 H -0.000002 0.008118 0.000362 0.000047 -0.031292 -0.004522 23 H 0.000000 -0.006198 -0.000728 0.004230 -0.036709 -0.006515 24 N 0.000621 -0.027016 -0.005880 0.000498 0.006397 0.000275 25 O 0.000040 0.000144 -0.000433 -0.000020 -0.007441 0.000205 26 O -0.000011 -0.007064 0.017131 0.000056 0.000020 -0.000010 27 S 0.000394 0.001200 -0.000421 -0.000067 -0.001146 0.000085 28 S 0.000115 -0.001620 -0.014583 0.000319 0.000587 -0.000007 29 O 0.000001 -0.000002 -0.000084 0.000000 -0.000006 0.000000 30 O 0.000001 -0.000013 -0.000666 0.000001 0.000001 0.000000 31 F -0.000183 0.000009 0.000064 0.000000 -0.000007 0.000000 32 F -0.000018 -0.000151 -0.001009 0.000001 0.000007 0.000000 19 20 21 22 23 24 1 P -0.009597 0.009426 -0.000162 -0.000860 -0.000076 0.001316 2 C 0.000026 -0.000127 -0.000003 0.000005 0.000000 -0.000465 3 H 0.000028 -0.000015 -0.000005 0.000001 0.000000 -0.001401 4 H -0.000002 -0.000002 0.000001 0.000000 0.000002 -0.000046 5 H -0.000002 0.000007 0.000000 0.000000 0.000000 -0.000082 6 C -0.000719 -0.000199 -0.000001 0.000015 -0.000010 -0.000003 7 H -0.000034 -0.000019 0.000001 0.000002 -0.000003 0.000003 8 H -0.000202 -0.000048 0.000002 0.000006 0.000005 0.000015 9 H -0.000057 0.000015 0.000001 -0.000001 -0.000002 -0.000002 10 C 0.001564 -0.000148 0.000036 0.000009 -0.000006 -0.013822 11 H 0.001469 -0.000070 0.000009 0.000020 -0.000011 -0.003040 12 H -0.000135 -0.000008 0.000019 -0.000001 0.000001 0.002870 13 H 0.000055 0.000017 -0.000002 -0.000002 0.000000 0.000621 14 C -0.042742 -0.053710 -0.008085 0.008118 -0.006198 -0.027016 15 H -0.002267 -0.008439 0.003738 0.000362 -0.000728 -0.005880 16 H 0.006781 -0.005084 -0.000557 0.000047 0.004230 0.000498 17 C 0.410823 0.361536 -0.035145 -0.031292 -0.036709 0.006397 18 H -0.031661 -0.035262 0.008197 -0.004522 -0.006515 0.000275 19 H 0.555004 -0.037570 -0.007718 -0.005673 0.008576 -0.000675 20 C -0.037570 4.865029 0.406359 0.405612 0.406187 -0.000795 21 H -0.007718 0.406359 0.569040 -0.027156 -0.030519 0.004016 22 H -0.005673 0.405612 -0.027156 0.563578 -0.028480 -0.000016 23 H 0.008576 0.406187 -0.030519 -0.028480 0.577430 -0.000011 24 N -0.000675 -0.000795 0.004016 -0.000016 -0.000011 7.546877 25 O 0.014476 0.000991 0.000300 0.000145 0.000001 -0.056498 26 O -0.000069 0.000026 -0.000196 0.000000 0.000001 -0.060509 27 S -0.010172 0.001020 -0.000542 0.000201 -0.000049 0.268514 28 S -0.000168 0.000381 -0.000061 0.000000 0.000008 0.279295 29 O -0.000348 0.000001 -0.000145 0.000001 0.000000 -0.055607 30 O -0.000002 0.000001 -0.000013 0.000000 0.000000 -0.053700 31 F -0.000294 0.000000 -0.000006 0.000000 0.000000 -0.042147 32 F -0.000006 0.000000 0.000002 0.000000 0.000000 -0.041357 25 26 27 28 29 30 1 P -0.002533 0.011005 -0.000542 0.000521 -0.000010 0.000582 2 C 0.000002 -0.011218 0.000052 -0.000053 0.000000 -0.000006 3 H -0.000005 0.013974 -0.000069 -0.005446 0.000000 -0.000254 4 H 0.000000 0.000228 -0.000001 0.000246 0.000000 0.000001 5 H 0.000000 0.000115 -0.000002 0.000151 0.000000 0.000001 6 C 0.000002 0.000007 -0.000031 -0.000011 0.000000 0.000000 7 H 0.000000 0.000007 -0.000004 0.000012 0.000000 0.000000 8 H -0.000016 0.000002 -0.000019 0.000014 0.000000 0.000000 9 H -0.000001 0.000003 -0.000007 0.000005 0.000000 0.000000 10 C -0.002250 -0.000479 -0.005302 -0.001255 -0.000020 -0.000010 11 H 0.012975 -0.000018 -0.001088 0.000009 0.000045 0.000004 12 H -0.001695 -0.001101 -0.004763 -0.007174 -0.000023 -0.000143 13 H 0.000040 -0.000011 0.000394 0.000115 0.000001 0.000001 14 C 0.000144 -0.007064 0.001200 -0.001620 -0.000002 -0.000013 15 H -0.000433 0.017131 -0.000421 -0.014583 -0.000084 -0.000666 16 H -0.000020 0.000056 -0.000067 0.000319 0.000000 0.000001 17 C -0.007441 0.000020 -0.001146 0.000587 -0.000006 0.000001 18 H 0.000205 -0.000010 0.000085 -0.000007 0.000000 0.000000 19 H 0.014476 -0.000069 -0.010172 -0.000168 -0.000348 -0.000002 20 C 0.000991 0.000026 0.001020 0.000381 0.000001 0.000001 21 H 0.000300 -0.000196 -0.000542 -0.000061 -0.000145 -0.000013 22 H 0.000145 0.000000 0.000201 0.000000 0.000001 0.000000 23 H 0.000001 0.000001 -0.000049 0.000008 0.000000 0.000000 24 N -0.056498 -0.060509 0.268514 0.279295 -0.055607 -0.053700 25 O 8.187009 -0.000011 0.444478 -0.001413 -0.043899 -0.000018 26 O -0.000011 8.208574 -0.001460 0.429324 -0.000015 -0.041541 27 S 0.444478 -0.001460 13.424115 -0.010217 0.480317 0.002900 28 S -0.001413 0.429324 -0.010217 13.471646 -0.001003 0.468710 29 O -0.043899 -0.000015 0.480317 -0.001003 8.130971 0.000808 30 O -0.000018 -0.041541 0.002900 0.468710 0.000808 8.124671 31 F -0.035046 -0.000011 0.149294 0.003808 -0.034159 -0.000273 32 F -0.000009 -0.037407 -0.001118 0.138807 -0.000021 -0.033512 31 32 1 P -0.002145 0.006829 2 C 0.000002 -0.000644 3 H 0.000016 0.003160 4 H 0.000000 0.000025 5 H -0.000001 -0.000012 6 C 0.000000 0.000002 7 H 0.000000 0.000000 8 H 0.000000 0.000001 9 H 0.000000 0.000002 10 C 0.000412 -0.007018 11 H 0.000130 -0.000003 12 H 0.009120 0.017396 13 H -0.000183 -0.000018 14 C 0.000009 -0.000151 15 H 0.000064 -0.001009 16 H 0.000000 0.000001 17 C -0.000007 0.000007 18 H 0.000000 0.000000 19 H -0.000294 -0.000006 20 C 0.000000 0.000000 21 H -0.000006 0.000002 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 N -0.042147 -0.041357 25 O -0.035046 -0.000009 26 O -0.000011 -0.037407 27 S 0.149294 -0.001118 28 S 0.003808 0.138807 29 O -0.034159 -0.000021 30 O -0.000273 -0.033512 31 F 9.291770 0.000253 32 F 0.000253 9.309804 Mulliken charges: 1 1 P 0.754771 2 C -0.511227 3 H 0.188761 4 H 0.181663 5 H 0.181058 6 C -0.508495 7 H 0.179712 8 H 0.182721 9 H 0.180500 10 C -0.514784 11 H 0.187157 12 H 0.172154 13 H 0.185434 14 C -0.435980 15 H 0.207757 16 H 0.189603 17 C -0.235652 18 H 0.129188 19 H 0.151310 20 C -0.315110 21 H 0.118594 22 H 0.119883 23 H 0.112875 24 N -0.747625 25 O -0.509479 26 O -0.519353 27 S 1.264450 28 S 1.249055 29 O -0.476803 30 O -0.467529 31 F -0.340606 32 F -0.354002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.754771 2 C 0.040255 6 C 0.034438 10 C 0.029961 14 C -0.038620 17 C 0.044847 20 C 0.036242 24 N -0.747625 25 O -0.509479 26 O -0.519353 27 S 1.264450 28 S 1.249055 29 O -0.476803 30 O -0.467529 31 F -0.340606 32 F -0.354002 Electronic spatial extent (au): = 4689.7463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.1221 Y= -1.3309 Z= -2.4579 Tot= 17.3488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.6258 YY= -126.3756 ZZ= -118.6724 XY= 4.2888 XZ= 3.7786 YZ= 8.0251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5988 YY= -8.1510 ZZ= -0.4478 XY= 4.2888 XZ= 3.7786 YZ= 8.0251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -142.9112 YYY= -25.5062 ZZZ= -26.9694 XYY= -27.0674 XXY= -22.1668 XXZ= -25.1956 XZZ= -14.7797 YZZ= -0.2893 YYZ= -7.8297 XYZ= 2.4321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.1559 YYYY= -1754.5963 ZZZZ= -1018.2085 XXXY= 30.6603 XXXZ= -15.5706 YYYX= 13.0807 YYYZ= 14.3551 ZZZX= 11.6603 ZZZY= 7.5348 XXYY= -827.7837 XXZZ= -667.7280 YYZZ= -477.1676 XXYZ= 14.0589 YYXZ= -1.7541 ZZXY= 19.5185 N-N= 1.881632088716D+03 E-N=-8.333200561067D+03 KE= 1.927560759625D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.012668635 -0.001078139 -0.003668326 2 6 0.002482964 0.002456886 0.000396120 3 1 -0.001942567 -0.001716732 -0.000570103 4 1 -0.000244749 0.000530818 0.000027836 5 1 -0.000017089 0.000492686 -0.000537070 6 6 0.002490474 0.000085674 0.001029556 7 1 0.000415169 -0.000292977 0.000665106 8 1 0.000505653 0.000357977 -0.000499576 9 1 0.000689309 -0.000578533 -0.000127697 10 6 0.002833204 0.000504363 0.002394805 11 1 -0.002523467 0.000071179 -0.001286138 12 1 -0.001702640 -0.001190825 -0.001654124 13 1 0.000028647 -0.000221670 0.000561348 14 6 0.001360577 0.000383462 -0.000730409 15 1 -0.001656558 0.001000226 0.001735140 16 1 0.000658860 -0.000112066 -0.000924801 17 6 -0.000148072 -0.000488459 0.002075465 18 1 0.000788857 -0.000862888 -0.000138136 19 1 -0.001426198 0.000579020 -0.000232537 20 6 -0.000858639 -0.001003108 -0.001802006 21 1 0.001011363 -0.000083652 0.001082535 22 1 -0.000031073 0.001177006 0.000166927 23 1 -0.000016271 -0.000038435 0.000238546 24 7 0.009414308 0.001172791 0.000143771 25 8 0.007455643 -0.001012406 0.001238504 26 8 0.008606517 0.000728528 -0.000590091 27 16 -0.020289874 -0.005966503 -0.000766933 28 16 -0.020205849 0.002394236 -0.004803525 29 8 0.007921006 -0.000017869 0.001582459 30 8 0.008312619 0.000015718 0.000346967 31 9 0.003466389 0.001679080 0.000527486 32 9 0.005290124 0.001034614 0.004118901 ------------------------------------------------------------------- Cartesian Forces: Max 0.020289874 RMS 0.004038341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008136466 RMS 0.001635780 Search for a local minimum. Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00377 0.00384 0.00405 0.00461 0.00922 Eigenvalues --- 0.00937 0.01320 0.01787 0.02020 0.02264 Eigenvalues --- 0.02845 0.03020 0.03197 0.03308 0.03775 Eigenvalues --- 0.04027 0.04137 0.04554 0.04600 0.04977 Eigenvalues --- 0.05164 0.05405 0.05477 0.05648 0.05751 Eigenvalues --- 0.05920 0.06074 0.06139 0.06167 0.06521 Eigenvalues --- 0.06795 0.06865 0.07210 0.08171 0.08314 Eigenvalues --- 0.09422 0.09662 0.10023 0.10882 0.10996 Eigenvalues --- 0.11249 0.11706 0.13006 0.13098 0.13397 Eigenvalues --- 0.14008 0.14577 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16818 Eigenvalues --- 0.17418 0.18288 0.19815 0.20281 0.21625 Eigenvalues --- 0.23496 0.24366 0.24726 0.24777 0.28459 Eigenvalues --- 0.29477 0.30053 0.32411 0.33219 0.34073 Eigenvalues --- 0.34178 0.34345 0.34549 0.34560 0.34587 Eigenvalues --- 0.34617 0.34664 0.34694 0.34699 0.34712 Eigenvalues --- 0.34716 0.34833 0.37979 0.42430 0.46442 Eigenvalues --- 0.47751 0.82219 0.92390 1.00784 1.00851 RFO step: Lambda=-4.33800061D-03 EMin= 3.76710309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06789871 RMS(Int)= 0.00129047 Iteration 2 RMS(Cart)= 0.00168827 RMS(Int)= 0.00020448 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00020448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41828 -0.00202 0.00000 -0.00711 -0.00710 3.41118 R2 3.43610 -0.00421 0.00000 -0.01673 -0.01673 3.41937 R3 3.41742 -0.00062 0.00000 -0.00208 -0.00204 3.41538 R4 3.42674 0.00226 0.00000 0.01019 0.01033 3.43708 R5 2.06223 0.00056 0.00000 0.00140 0.00132 2.06355 R6 2.06224 0.00009 0.00000 0.00027 0.00027 2.06250 R7 2.06175 0.00018 0.00000 0.00050 0.00050 2.06226 R8 4.29383 0.00207 0.00000 0.05931 0.05922 4.35305 R9 2.06145 0.00027 0.00000 0.00077 0.00077 2.06222 R10 2.06139 0.00048 0.00000 0.00136 0.00136 2.06275 R11 2.06166 0.00025 0.00000 0.00071 0.00071 2.06237 R12 2.05948 -0.00053 0.00000 -0.00150 -0.00150 2.05798 R13 2.05407 0.00148 0.00000 0.00519 0.00549 2.05955 R14 2.06352 -0.00043 0.00000 -0.00121 -0.00121 2.06230 R15 4.49103 0.00251 0.00000 0.09863 0.09892 4.58994 R16 2.05781 0.00083 0.00000 0.00436 0.00425 2.06205 R17 2.07206 -0.00105 0.00000 -0.00306 -0.00306 2.06901 R18 2.89917 -0.00023 0.00000 0.00170 0.00164 2.90081 R19 4.41274 -0.00039 0.00000 0.02962 0.02948 4.44223 R20 4.52782 0.00124 0.00000 0.05091 0.05072 4.57854 R21 2.07031 -0.00097 0.00000 -0.00281 -0.00281 2.06750 R22 2.06056 0.00220 0.00000 0.00382 0.00378 2.06434 R23 2.89019 -0.00020 0.00000 -0.00068 -0.00068 2.88951 R24 4.33954 0.00333 0.00000 0.07189 0.07182 4.41135 R25 2.06414 0.00125 0.00000 0.00357 0.00357 2.06771 R26 2.06301 0.00113 0.00000 0.00323 0.00323 2.06624 R27 2.06752 0.00019 0.00000 0.00055 0.00055 2.06808 R28 3.04276 -0.00808 0.00000 -0.01580 -0.01573 3.02704 R29 3.01743 -0.00617 0.00000 -0.01344 -0.01346 3.00397 R30 2.74119 -0.00418 0.00000 -0.00549 -0.00551 2.73568 R31 2.74882 -0.00402 0.00000 -0.00483 -0.00466 2.74415 R32 2.72026 0.00779 0.00000 0.00770 0.00770 2.72796 R33 3.12079 -0.00076 0.00000 -0.00178 -0.00178 3.11901 R34 2.72000 0.00814 0.00000 0.00803 0.00803 2.72803 R35 3.15982 -0.00313 0.00000 -0.00861 -0.00869 3.15113 A1 1.88764 0.00072 0.00000 0.00826 0.00830 1.89595 A2 1.91177 -0.00051 0.00000 -0.01193 -0.01221 1.89957 A3 1.90709 -0.00073 0.00000 -0.00674 -0.00676 1.90032 A4 1.86225 0.00003 0.00000 0.00405 0.00430 1.86656 A5 1.87813 0.00113 0.00000 0.01121 0.01116 1.88929 A6 2.01267 -0.00049 0.00000 -0.00316 -0.00333 2.00934 A7 1.89595 0.00150 0.00000 0.01734 0.01706 1.91301 A8 1.91154 -0.00055 0.00000 -0.00614 -0.00607 1.90547 A9 1.91692 -0.00121 0.00000 -0.01004 -0.01004 1.90689 A10 1.90458 0.00014 0.00000 -0.00003 0.00016 1.90474 A11 1.92110 -0.00041 0.00000 -0.00175 -0.00170 1.91939 A12 1.91358 0.00054 0.00000 0.00076 0.00067 1.91426 A13 2.58516 -0.00044 0.00000 -0.00184 -0.00190 2.58326 A14 1.91911 -0.00083 0.00000 -0.00463 -0.00464 1.91446 A15 1.91073 -0.00020 0.00000 -0.00073 -0.00074 1.91000 A16 1.91972 -0.00109 0.00000 -0.00750 -0.00752 1.91220 A17 1.90417 0.00075 0.00000 0.00632 0.00632 1.91049 A18 1.90765 0.00086 0.00000 0.00428 0.00425 1.91191 A19 1.90228 0.00053 0.00000 0.00245 0.00244 1.90472 A20 1.92601 -0.00061 0.00000 -0.00358 -0.00372 1.92228 A21 1.91661 0.00083 0.00000 0.01643 0.01591 1.93251 A22 1.88794 -0.00071 0.00000 -0.01140 -0.01122 1.87672 A23 1.89320 0.00016 0.00000 0.01166 0.01175 1.90495 A24 1.92071 -0.00033 0.00000 -0.01005 -0.01018 1.91053 A25 1.91953 0.00067 0.00000 -0.00309 -0.00287 1.91666 A26 2.70651 -0.00034 0.00000 0.00802 0.00742 2.71393 A27 1.85604 0.00066 0.00000 0.02412 0.02364 1.87968 A28 1.84147 -0.00181 0.00000 -0.02245 -0.02232 1.81915 A29 1.99828 0.00216 0.00000 0.01843 0.01856 2.01684 A30 1.88488 0.00039 0.00000 -0.00811 -0.00782 1.87706 A31 1.93115 -0.00218 0.00000 -0.00559 -0.00614 1.92500 A32 1.94553 0.00076 0.00000 -0.00700 -0.00696 1.93857 A33 2.12629 0.00157 0.00000 0.01006 0.01002 2.13631 A34 2.57804 0.00032 0.00000 0.00247 0.00212 2.58017 A35 1.08617 -0.00140 0.00000 -0.00825 -0.00821 1.07795 A36 1.92517 -0.00034 0.00000 -0.00813 -0.00804 1.91713 A37 1.91323 0.00073 0.00000 0.02096 0.02068 1.93391 A38 1.92995 0.00001 0.00000 -0.00099 -0.00096 1.92899 A39 1.88376 0.00028 0.00000 -0.00087 -0.00086 1.88290 A40 1.91916 0.00017 0.00000 -0.00261 -0.00271 1.91645 A41 1.89167 -0.00084 0.00000 -0.00820 -0.00805 1.88361 A42 2.76063 -0.00229 0.00000 -0.00473 -0.00491 2.75572 A43 1.92227 0.00109 0.00000 0.00738 0.00737 1.92964 A44 1.93048 0.00026 0.00000 0.00183 0.00182 1.93229 A45 1.94960 -0.00017 0.00000 -0.00205 -0.00204 1.94756 A46 1.88290 -0.00045 0.00000 -0.00072 -0.00074 1.88216 A47 1.88932 -0.00055 0.00000 -0.00382 -0.00382 1.88550 A48 1.88738 -0.00023 0.00000 -0.00287 -0.00287 1.88450 A49 2.43827 0.00077 0.00000 0.00947 0.00935 2.44761 A50 1.65602 0.00034 0.00000 0.00194 0.00174 1.65775 A51 2.17788 -0.00111 0.00000 -0.01441 -0.01426 2.16362 A52 1.99419 -0.00084 0.00000 -0.01644 -0.01696 1.97723 A53 1.27647 -0.00055 0.00000 -0.01432 -0.01416 1.26231 A54 1.89483 0.00041 0.00000 0.02124 0.02087 1.91570 A55 1.68298 -0.00090 0.00000 -0.00905 -0.00927 1.67372 A56 1.85332 0.00194 0.00000 0.00980 0.00949 1.86281 A57 2.03526 -0.00215 0.00000 -0.01271 -0.01257 2.02268 A58 1.77210 0.00439 0.00000 0.02651 0.02642 1.79852 A59 2.11145 -0.00030 0.00000 -0.00202 -0.00197 2.10948 A60 1.81391 0.00054 0.00000 0.00722 0.00703 1.82094 A61 1.83335 -0.00347 0.00000 -0.02239 -0.02232 1.81103 A62 1.85779 0.00192 0.00000 0.01467 0.01453 1.87232 A63 2.06814 -0.00276 0.00000 -0.02314 -0.02306 2.04509 A64 1.75395 0.00171 0.00000 0.01872 0.01794 1.77189 A65 2.11747 0.00024 0.00000 -0.00406 -0.00409 2.11338 A66 1.78187 0.00070 0.00000 0.01507 0.01481 1.79668 A67 1.82348 -0.00119 0.00000 -0.01209 -0.01158 1.81189 A68 1.73909 0.00062 0.00000 0.02267 0.02155 1.76064 D1 -3.01209 -0.00096 0.00000 -0.00537 -0.00549 -3.01758 D2 -0.93337 -0.00022 0.00000 0.00130 0.00128 -0.93209 D3 1.16909 -0.00065 0.00000 -0.00787 -0.00778 1.16131 D4 1.24779 -0.00111 0.00000 -0.00836 -0.00858 1.23921 D5 -2.95668 -0.00038 0.00000 -0.00168 -0.00181 -2.95848 D6 -0.85421 -0.00081 0.00000 -0.01085 -0.01087 -0.86508 D7 -0.97243 0.00039 0.00000 0.00891 0.00875 -0.96368 D8 1.10629 0.00113 0.00000 0.01559 0.01552 1.12181 D9 -3.07443 0.00069 0.00000 0.00642 0.00646 -3.06797 D10 1.11848 0.00007 0.00000 0.00902 0.00912 1.12760 D11 -3.07297 0.00037 0.00000 0.01348 0.01357 -3.05941 D12 -0.98319 0.00023 0.00000 0.01142 0.01151 -0.97168 D13 -3.10938 -0.00014 0.00000 0.00143 0.00137 -3.10801 D14 -1.01765 0.00015 0.00000 0.00589 0.00582 -1.01184 D15 1.07213 0.00001 0.00000 0.00383 0.00376 1.07589 D16 -0.93981 -0.00005 0.00000 0.00653 0.00650 -0.93330 D17 1.15192 0.00024 0.00000 0.01098 0.01095 1.16287 D18 -3.04148 0.00010 0.00000 0.00892 0.00889 -3.03259 D19 -2.79040 -0.00091 0.00000 -0.04590 -0.04581 -2.83620 D20 -0.70424 -0.00057 0.00000 -0.02337 -0.02338 -0.72761 D21 1.39077 0.00031 0.00000 -0.02437 -0.02443 1.36634 D22 1.45342 -0.00150 0.00000 -0.05172 -0.05163 1.40180 D23 -2.74360 -0.00116 0.00000 -0.02919 -0.02920 -2.77280 D24 -0.64859 -0.00029 0.00000 -0.03019 -0.03025 -0.67885 D25 -0.63098 -0.00266 0.00000 -0.06684 -0.06678 -0.69776 D26 1.45518 -0.00231 0.00000 -0.04431 -0.04436 1.41083 D27 -2.73300 -0.00144 0.00000 -0.04531 -0.04541 -2.77841 D28 0.91662 -0.00139 0.00000 -0.03598 -0.03609 0.88053 D29 -1.08265 -0.00130 0.00000 -0.02732 -0.02723 -1.10988 D30 3.05475 -0.00230 0.00000 -0.01379 -0.01367 3.04107 D31 2.96230 -0.00030 0.00000 -0.02355 -0.02366 2.93865 D32 0.96303 -0.00022 0.00000 -0.01489 -0.01480 0.94824 D33 -1.18276 -0.00122 0.00000 -0.00136 -0.00124 -1.18400 D34 -1.24526 0.00024 0.00000 -0.01236 -0.01224 -1.25750 D35 3.03866 0.00033 0.00000 -0.00370 -0.00338 3.03528 D36 0.89286 -0.00067 0.00000 0.00983 0.01018 0.90304 D37 0.53099 0.00061 0.00000 0.02234 0.02246 0.55345 D38 -1.55209 0.00032 0.00000 0.01958 0.01960 -1.53249 D39 2.63040 -0.00018 0.00000 0.01975 0.01972 2.65013 D40 -0.02421 0.00005 0.00000 -0.01405 -0.01408 -0.03828 D41 -1.61660 0.00133 0.00000 0.00687 0.00742 -1.60917 D42 -0.15226 -0.00013 0.00000 -0.01681 -0.01669 -0.16895 D43 1.95385 -0.00028 0.00000 -0.00410 -0.00396 1.94989 D44 -2.22794 -0.00018 0.00000 -0.01103 -0.01089 -2.23883 D45 -0.96402 0.00202 0.00000 0.07707 0.07756 -0.88647 D46 1.08350 0.00148 0.00000 0.05476 0.05496 1.13846 D47 -0.44307 0.00159 0.00000 0.05383 0.05421 -0.38886 D48 3.05300 -0.00011 0.00000 0.03684 0.03689 3.08989 D49 1.52643 0.00001 0.00000 0.03591 0.03614 1.56257 D50 -1.09647 -0.00027 0.00000 0.01944 0.01963 -1.07684 D51 -2.62303 -0.00016 0.00000 0.01851 0.01887 -2.60416 D52 1.12542 -0.00068 0.00000 -0.07394 -0.07378 1.05164 D53 -0.94649 -0.00127 0.00000 -0.08086 -0.08056 -1.02705 D54 -3.03108 -0.00070 0.00000 -0.08336 -0.08316 -3.11424 D55 -3.06094 0.00006 0.00000 -0.03377 -0.03400 -3.09494 D56 1.15033 -0.00053 0.00000 -0.04068 -0.04078 1.10956 D57 -0.93426 0.00005 0.00000 -0.04319 -0.04338 -0.97764 D58 -0.96312 -0.00041 0.00000 -0.05244 -0.05241 -1.01552 D59 -3.03503 -0.00100 0.00000 -0.05935 -0.05918 -3.09421 D60 1.16356 -0.00043 0.00000 -0.06186 -0.06178 1.10178 D61 0.82693 0.00136 0.00000 0.04304 0.04348 0.87041 D62 -2.48214 0.00123 0.00000 0.01850 0.01890 -2.46324 D63 -2.96207 0.00118 0.00000 0.04269 0.04270 -2.91937 D64 0.01205 0.00105 0.00000 0.01814 0.01812 0.03016 D65 -0.03226 -0.00099 0.00000 -0.03802 -0.03787 -0.07012 D66 1.84392 -0.00032 0.00000 -0.01359 -0.01347 1.83045 D67 -1.88943 -0.00182 0.00000 -0.04434 -0.04421 -1.93365 D68 -0.01326 -0.00115 0.00000 -0.01991 -0.01981 -0.03307 D69 -1.16087 0.00040 0.00000 -0.01071 -0.01053 -1.17140 D70 3.02497 0.00022 0.00000 -0.01253 -0.01238 3.01259 D71 0.94708 0.00033 0.00000 -0.00438 -0.00427 0.94281 D72 1.06257 0.00013 0.00000 0.01173 0.01160 1.07417 D73 -3.14082 0.00043 0.00000 0.01667 0.01656 -3.12426 D74 -1.03756 0.00020 0.00000 0.01291 0.01279 -1.02478 D75 -3.09041 -0.00019 0.00000 -0.00090 -0.00091 -3.09131 D76 -1.01061 0.00011 0.00000 0.00405 0.00405 -1.00656 D77 1.09264 -0.00011 0.00000 0.00028 0.00028 1.09292 D78 -1.03498 -0.00024 0.00000 -0.00823 -0.00811 -1.04310 D79 1.04481 0.00006 0.00000 -0.00329 -0.00316 1.04166 D80 -3.13512 -0.00017 0.00000 -0.00705 -0.00693 3.14114 D81 0.56854 0.00136 0.00000 0.06747 0.06766 0.63620 D82 -0.34865 0.00139 0.00000 -0.00940 -0.00914 -0.35778 D83 2.06252 0.00089 0.00000 -0.01453 -0.01441 2.04811 D84 -2.23997 -0.00144 0.00000 -0.03020 -0.03022 -2.27018 D85 2.99658 0.00139 0.00000 0.01848 0.01857 3.01516 D86 -0.87544 0.00088 0.00000 0.01335 0.01330 -0.86214 D87 1.10526 -0.00145 0.00000 -0.00232 -0.00251 1.10275 D88 -0.01831 -0.00162 0.00000 -0.02781 -0.02814 -0.04644 D89 -2.47893 -0.00122 0.00000 -0.01290 -0.01326 -2.49219 D90 1.83299 0.00028 0.00000 -0.00072 -0.00103 1.83196 D91 2.99164 -0.00150 0.00000 -0.04423 -0.04423 2.94740 D92 0.53102 -0.00110 0.00000 -0.02932 -0.02936 0.50166 D93 -1.44025 0.00040 0.00000 -0.01714 -0.01713 -1.45738 D94 0.16988 -0.00244 0.00000 -0.03400 -0.03402 0.13587 D95 -2.20225 -0.00103 0.00000 -0.02346 -0.02337 -2.22563 D96 2.03125 0.00325 0.00000 0.00120 0.00126 2.03251 D97 1.31517 0.00072 0.00000 0.00957 0.00943 1.32460 D98 -2.53095 -0.00110 0.00000 -0.01464 -0.01477 -2.54572 D99 -0.51601 -0.00196 0.00000 -0.02061 -0.02035 -0.53635 D100 0.01789 0.00158 0.00000 0.02707 0.02724 0.04513 D101 2.45495 -0.00025 0.00000 0.00285 0.00304 2.45800 D102 -1.81329 -0.00111 0.00000 -0.00311 -0.00253 -1.81582 D103 -0.32540 -0.00262 0.00000 -0.06547 -0.06565 -0.39106 D104 1.58606 0.00010 0.00000 -0.04035 -0.04037 1.54569 D105 -2.47731 0.00016 0.00000 -0.04324 -0.04327 -2.52058 Item Value Threshold Converged? Maximum Force 0.008136 0.000002 NO RMS Force 0.001636 0.000001 NO Maximum Displacement 0.314260 0.000006 NO RMS Displacement 0.067886 0.000004 NO Predicted change in Energy=-2.478590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.278476 -0.572662 -0.020630 2 6 0 0.318671 -2.323335 0.417528 3 1 0 1.291383 -2.571252 0.847407 4 1 0 -0.460374 -2.526422 1.154455 5 1 0 0.143051 -2.922482 -0.477521 6 6 0 -1.403379 -0.143130 -0.531497 7 1 0 -2.084623 -0.256692 0.313427 8 1 0 -1.424338 0.891395 -0.879099 9 1 0 -1.717331 -0.800070 -1.344473 10 6 0 1.348525 -0.304709 -1.452298 11 1 0 1.588461 0.753219 -1.548298 12 1 0 2.273065 -0.873480 -1.354620 13 1 0 0.802385 -0.635520 -2.337329 14 6 0 0.695819 0.411994 1.450557 15 1 0 1.615347 0.003742 1.873048 16 1 0 -0.114350 0.199121 2.155577 17 6 0 0.841735 1.922148 1.217118 18 1 0 -0.099285 2.332023 0.838329 19 1 0 1.618830 2.127090 0.477213 20 6 0 1.229826 2.630260 2.515580 21 1 0 2.195400 2.265325 2.878519 22 1 0 1.317463 3.708513 2.356753 23 1 0 0.487428 2.464023 3.302267 24 7 0 3.669109 0.081946 0.732059 25 8 0 3.767215 2.235550 -0.429450 26 8 0 3.114150 -1.888673 2.079429 27 16 0 4.608527 1.122796 -0.042550 28 16 0 4.138099 -1.365423 1.192603 29 8 0 5.912431 1.346083 0.535275 30 8 0 5.540327 -1.541432 1.487210 31 9 0 4.935589 0.345263 -1.461228 32 9 0 3.910518 -2.249068 -0.203089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805119 0.000000 3 H 2.402880 1.091984 0.000000 4 H 2.396644 1.091429 1.779029 0.000000 5 H 2.397654 1.091298 1.788146 1.784470 0.000000 6 C 1.809452 2.935881 3.880580 3.067861 3.181062 7 H 2.407420 3.171384 4.127923 2.914994 3.562944 8 H 2.404165 3.879924 4.727144 4.092193 4.142901 9 H 2.405726 3.093588 4.122352 3.287076 2.952500 10 C 1.807340 2.937975 3.229416 3.873408 3.042383 11 H 2.409936 3.865491 4.108500 4.717907 4.092255 12 H 2.418348 3.010355 2.948738 4.061941 3.082964 13 H 2.376032 3.266792 3.758820 4.166848 3.020563 14 C 1.818822 2.948121 3.101330 3.171554 3.891243 15 H 2.388615 3.035654 2.790607 3.350631 4.031826 16 H 2.342186 3.093721 3.370810 2.924135 4.091927 17 C 2.841366 4.351674 4.530951 4.635644 5.179807 18 H 3.052492 4.692986 5.096680 4.882090 5.422177 19 H 3.055005 4.636837 4.724266 5.141685 5.346739 20 C 4.194775 5.456201 5.462813 5.594713 6.400990 21 H 4.487074 5.534835 5.323077 5.743377 6.510644 22 H 5.005987 6.414154 6.458658 6.593986 7.306330 23 H 4.506302 5.591869 5.659212 5.515068 6.589373 24 N 3.534324 4.136392 3.564596 4.902513 4.787771 25 O 4.497165 5.778690 5.555669 6.561833 6.304139 26 O 3.766057 3.281090 2.303535 3.746936 4.053910 27 S 4.650204 5.521806 5.043952 6.359510 6.041022 28 S 4.122753 4.013273 3.110783 4.742924 4.601538 29 O 5.977631 6.690937 6.066055 7.482802 7.247907 30 O 5.558703 5.387140 4.418529 6.090103 5.907458 31 F 4.960505 5.653942 5.207311 6.648668 5.883388 32 F 4.004418 3.645826 2.840284 4.585254 3.837005 6 7 8 9 10 6 C 0.000000 7 H 1.091278 0.000000 8 H 1.091562 1.782189 0.000000 9 H 1.091360 1.782918 1.778616 0.000000 10 C 2.906365 3.860907 3.073759 3.107488 0.000000 11 H 3.284574 4.239986 3.089317 3.658211 1.089035 12 H 3.837601 4.706618 4.124523 3.991084 1.089869 13 H 2.892900 3.937618 3.068583 2.713265 1.091322 14 C 2.939955 3.077510 3.186250 3.886462 3.060434 15 H 3.862139 4.023683 4.195465 4.701627 3.350263 16 H 2.999850 2.735555 3.377066 3.977221 3.925635 17 C 3.516186 3.758667 3.254484 4.530016 3.513049 18 H 3.115038 3.304320 2.603984 4.146408 3.780936 19 H 3.912178 4.407358 3.553505 4.797580 3.116043 20 C 4.889799 4.916253 4.646728 5.945831 4.936820 21 H 5.511812 5.590963 5.395358 6.522252 5.106687 22 H 5.529930 5.610011 5.091598 6.575437 5.533154 23 H 5.007010 4.790710 4.859201 6.091590 5.568955 24 N 5.232338 5.778872 5.403170 5.839835 3.210300 25 O 5.692413 6.403682 5.381558 6.335022 3.653655 26 O 5.501993 5.727947 6.089298 6.020911 4.254347 27 S 6.163168 6.843096 6.094983 6.738612 3.827894 28 S 5.930809 6.381575 6.350266 6.406437 3.987773 29 O 7.541673 8.159105 7.485679 8.145717 5.244502 30 O 7.365153 7.821010 7.747556 7.825704 5.267010 31 F 6.425374 7.266025 6.409821 6.751797 3.645486 32 F 5.725411 6.338618 6.227375 5.922419 3.450343 11 12 13 14 15 11 H 0.000000 12 H 1.775484 0.000000 13 H 1.780191 1.784724 0.000000 14 C 3.147439 3.465424 3.931504 0.000000 15 H 3.502578 3.408805 4.335532 1.091192 0.000000 16 H 4.114035 4.378551 4.660819 1.094871 1.763476 17 C 3.093788 4.059320 4.379190 1.535041 2.170024 18 H 3.322212 4.551079 4.438932 2.166454 3.071075 19 H 2.447681 3.575899 4.027436 2.177361 2.541058 20 C 4.490769 5.323813 5.865044 2.517963 2.731313 21 H 4.717155 5.270446 6.128659 2.778966 2.542084 22 H 4.904756 5.973452 6.416411 3.474862 3.748071 23 H 5.259953 6.001169 6.442935 2.771837 3.060695 24 N 3.159072 2.686263 4.260752 3.076625 2.350725 25 O 2.862883 3.571343 4.546786 4.036490 3.861736 26 O 4.740014 3.678415 5.140273 3.396598 2.422857 27 S 3.394800 3.340812 4.779582 4.247809 3.725711 28 S 4.301376 3.195106 4.911228 3.882659 2.949897 29 O 4.836268 4.662955 6.187987 5.378039 4.696429 30 O 5.486072 4.381457 6.155962 5.223646 4.235788 31 F 3.373022 2.930142 4.337379 5.143791 4.717842 32 F 4.026819 2.428893 4.101099 4.488885 3.827964 16 17 18 19 20 16 H 0.000000 17 C 2.182574 0.000000 18 H 2.506918 1.094074 0.000000 19 H 3.088346 1.092399 1.767575 0.000000 20 C 2.801222 1.529065 2.160706 2.135285 0.000000 21 H 3.182262 2.170353 3.071222 2.473421 1.094183 22 H 3.795575 2.171678 2.491488 2.474751 1.093405 23 H 2.608987 2.183348 2.536267 3.061784 1.094379 24 N 4.044094 3.408177 4.390323 2.907096 3.952842 25 O 5.088807 3.371623 4.070184 2.334387 3.907345 26 O 3.845503 4.519935 5.448006 4.574870 4.915452 27 S 5.290605 4.051474 4.939805 3.196412 4.498010 28 S 4.632325 4.655613 5.634894 4.365334 5.116034 29 O 6.345312 5.148662 6.099562 4.364442 5.243807 30 O 5.954125 5.843467 6.872403 5.464091 6.086130 31 F 6.213253 5.140013 5.880912 4.234779 5.896515 32 F 5.268444 5.369680 6.176526 4.986523 6.195572 21 22 23 24 25 21 H 0.000000 22 H 1.767994 0.000000 23 H 1.770935 1.769664 0.000000 24 N 3.397978 4.617560 4.733218 0.000000 25 O 3.662533 3.991721 4.973421 2.448824 0.000000 26 O 4.328781 5.885022 5.228859 2.450862 4.871364 27 S 3.957423 4.824281 5.474499 1.601840 1.447660 28 S 4.449576 5.920815 5.695852 1.589631 3.966814 29 O 4.489111 5.478375 6.191663 2.582491 2.514716 30 O 5.255062 6.793424 6.698499 2.589800 4.591634 31 F 5.479843 6.243337 6.853186 2.546333 2.450071 32 F 5.728673 6.983516 6.798404 2.523174 4.492614 26 27 28 29 30 26 O 0.000000 27 S 3.975538 0.000000 28 S 1.452144 2.817470 0.000000 29 O 4.547355 1.443574 3.306448 0.000000 30 O 2.521435 3.210378 1.443613 3.063068 0.000000 31 F 4.565562 1.650507 3.256571 2.437598 3.552269 32 F 2.444172 3.447094 1.667506 4.180664 2.452373 31 32 31 F 0.000000 32 F 3.060104 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.440457 -0.460843 -0.415764 2 6 0 -2.438524 -2.196197 0.081223 3 1 0 -1.468128 -2.453211 0.510993 4 1 0 -3.215352 -2.355174 0.831212 5 1 0 -2.636914 -2.820718 -0.791443 6 6 0 -4.116121 -0.007742 -0.926614 7 1 0 -4.792009 -0.076023 -0.072565 8 1 0 -4.115297 1.014670 -1.308949 9 1 0 -4.453429 -0.683852 -1.714120 10 6 0 -1.377629 -0.267618 -1.864743 11 1 0 -1.113087 0.780278 -1.998641 12 1 0 -0.466243 -0.855235 -1.755667 13 1 0 -1.939833 -0.614627 -2.733360 14 6 0 -1.985734 0.562371 1.017545 15 1 0 -1.072449 0.146214 1.445827 16 1 0 -2.794208 0.393302 1.736243 17 6 0 -1.805525 2.059765 0.731736 18 1 0 -2.739848 2.479543 0.347257 19 1 0 -1.030631 2.220543 -0.021275 20 6 0 -1.388342 2.801564 2.002064 21 1 0 -0.428534 2.425551 2.368969 22 1 0 -1.276141 3.871376 1.805981 23 1 0 -2.127179 2.680186 2.800220 24 7 0 0.971881 0.135577 0.285435 25 8 0 1.111206 2.245724 -0.949316 26 8 0 0.382013 -1.774288 1.703601 27 16 0 1.928933 1.126392 -0.532019 28 16 0 1.410006 -1.306479 0.790854 29 8 0 3.243184 1.337055 0.026794 30 8 0 2.810253 -1.506726 1.079345 31 9 0 2.223863 0.293668 -1.926207 32 9 0 1.148129 -2.230869 -0.572048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4965769 0.3008334 0.2535605 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1869.8098696969 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1869.7367006958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1869.7609583440 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.009643 -0.000079 0.012392 Ang= 1.80 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 16609827. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 2352 714. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 2352. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-07 for 1140 1121. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 42. Iteration 2 A*A^-1 deviation from orthogonality is 3.42D-15 for 2348 847. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 810. Iteration 2 A^-1*A deviation from orthogonality is 3.89D-16 for 2353 2200. Error on total polarization charges = 0.04252 SCF Done: E(RB3LYP) = -1931.62073829 A.U. after 12 cycles NFock= 12 Conv=0.64D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.22 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.002648813 0.000104131 -0.000331186 2 6 0.000413816 0.000611063 0.000535706 3 1 -0.001858544 -0.000273662 -0.000747534 4 1 -0.000130377 -0.000413271 0.000092931 5 1 -0.000196933 -0.000151139 -0.000062247 6 6 0.000927178 0.000420974 0.000792971 7 1 -0.000048522 0.000156144 -0.000077884 8 1 -0.000005491 0.000008775 -0.000097218 9 1 0.000170389 -0.000245521 0.000127626 10 6 0.003338340 0.001070708 0.002417864 11 1 -0.000719694 0.001207174 -0.000705231 12 1 -0.002233123 0.000257168 -0.000194746 13 1 0.000518502 -0.000434587 -0.000486686 14 6 0.002509700 0.000900845 -0.001172960 15 1 -0.002702221 -0.000186414 -0.000664843 16 1 -0.000301400 0.000485599 0.000527681 17 6 -0.000128002 -0.000208861 0.001298448 18 1 -0.000097349 0.000220281 -0.000547352 19 1 -0.002220974 -0.002484591 -0.000640951 20 6 -0.000397903 -0.000502682 -0.000249221 21 1 0.000064469 0.000084326 0.000196393 22 1 0.000104466 0.000032800 0.000034988 23 1 -0.000025740 0.000090488 0.000259695 24 7 0.002591096 -0.000198617 -0.003198556 25 8 0.003992240 -0.000184651 -0.000382880 26 8 0.005209913 0.000166750 -0.001578086 27 16 -0.008476260 -0.001268233 -0.000410663 28 16 -0.007719377 -0.000551438 -0.001106297 29 8 0.003737137 0.000904585 0.001261655 30 8 0.004488724 -0.001410062 0.000768127 31 9 -0.000637637 -0.000036408 0.000584458 32 9 0.002482392 0.001828323 0.003755997 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476260 RMS 0.001861338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685752 RMS 0.000861685 Search for a local minimum. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-03 DEPred=-2.48D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.0998D+00 Trust test= 9.06D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00389 0.00399 0.00472 0.00919 Eigenvalues --- 0.01033 0.01338 0.01782 0.01887 0.02170 Eigenvalues --- 0.02631 0.03027 0.03148 0.03288 0.03724 Eigenvalues --- 0.04069 0.04116 0.04601 0.04716 0.04908 Eigenvalues --- 0.05017 0.05427 0.05480 0.05597 0.05680 Eigenvalues --- 0.05969 0.06130 0.06170 0.06262 0.06530 Eigenvalues --- 0.06870 0.06933 0.07203 0.08209 0.08306 Eigenvalues --- 0.09460 0.09833 0.10002 0.10960 0.11099 Eigenvalues --- 0.11403 0.11740 0.12908 0.13089 0.13239 Eigenvalues --- 0.14027 0.14991 0.15938 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16882 Eigenvalues --- 0.17752 0.18381 0.19941 0.20420 0.22040 Eigenvalues --- 0.23544 0.24475 0.24805 0.25174 0.28593 Eigenvalues --- 0.29476 0.30071 0.32441 0.33156 0.34092 Eigenvalues --- 0.34193 0.34341 0.34511 0.34576 0.34598 Eigenvalues --- 0.34619 0.34669 0.34695 0.34699 0.34712 Eigenvalues --- 0.34714 0.34954 0.37894 0.42410 0.45895 Eigenvalues --- 0.46932 0.81683 0.92166 0.98442 1.00819 RFO step: Lambda=-1.15084018D-03 EMin= 3.76815845D-03 Quartic linear search produced a step of 0.08032. Iteration 1 RMS(Cart)= 0.01659147 RMS(Int)= 0.00015330 Iteration 2 RMS(Cart)= 0.00015325 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41118 0.00031 -0.00057 0.00081 0.00023 3.41141 R2 3.41937 -0.00109 -0.00134 -0.00791 -0.00925 3.41012 R3 3.41538 0.00024 -0.00016 0.00206 0.00189 3.41727 R4 3.43708 -0.00244 0.00083 -0.00637 -0.00557 3.43150 R5 2.06355 -0.00013 0.00011 0.00028 0.00042 2.06397 R6 2.06250 0.00023 0.00002 0.00077 0.00079 2.06330 R7 2.06226 0.00017 0.00004 0.00061 0.00065 2.06291 R8 4.35305 0.00166 0.00476 0.07346 0.07828 4.43133 R9 2.06222 -0.00006 0.00006 -0.00003 0.00003 2.06225 R10 2.06275 0.00005 0.00011 0.00041 0.00052 2.06327 R11 2.06237 0.00001 0.00006 0.00016 0.00021 2.06259 R12 2.05798 0.00108 -0.00012 0.00301 0.00289 2.06087 R13 2.05955 -0.00097 0.00044 -0.00235 -0.00196 2.05760 R14 2.06230 0.00026 -0.00010 0.00059 0.00049 2.06279 R15 4.58994 0.00104 0.00794 0.04732 0.05521 4.64515 R16 2.06205 -0.00107 0.00034 -0.00122 -0.00090 2.06116 R17 2.06901 0.00047 -0.00025 0.00088 0.00064 2.06964 R18 2.90081 -0.00196 0.00013 -0.00764 -0.00757 2.89324 R19 4.44223 0.00019 0.00237 0.03634 0.03873 4.48096 R20 4.57854 0.00116 0.00407 0.04217 0.04623 4.62476 R21 2.06750 0.00036 -0.00023 0.00058 0.00035 2.06785 R22 2.06434 0.00001 0.00030 -0.00022 0.00008 2.06442 R23 2.88951 0.00000 -0.00005 -0.00014 -0.00020 2.88931 R24 4.41135 0.00172 0.00577 0.06396 0.06974 4.48110 R25 2.06771 0.00009 0.00029 0.00096 0.00125 2.06895 R26 2.06624 0.00004 0.00026 0.00073 0.00099 2.06723 R27 2.06808 0.00019 0.00004 0.00069 0.00074 2.06881 R28 3.02704 -0.00345 -0.00126 -0.00974 -0.01098 3.01606 R29 3.00397 -0.00050 -0.00108 -0.00313 -0.00417 2.99980 R30 2.73568 -0.00218 -0.00044 -0.00359 -0.00398 2.73171 R31 2.74415 -0.00278 -0.00037 -0.00445 -0.00482 2.73933 R32 2.72796 0.00403 0.00062 0.00575 0.00637 2.73433 R33 3.11901 -0.00062 -0.00014 -0.00189 -0.00204 3.11697 R34 2.72803 0.00469 0.00065 0.00651 0.00716 2.73519 R35 3.15113 -0.00459 -0.00070 -0.01547 -0.01621 3.13492 A1 1.89595 -0.00022 0.00067 0.00657 0.00724 1.90319 A2 1.89957 0.00047 -0.00098 0.00414 0.00312 1.90268 A3 1.90032 0.00031 -0.00054 0.00092 0.00025 1.90058 A4 1.86656 0.00081 0.00035 0.00556 0.00582 1.87238 A5 1.88929 0.00014 0.00090 0.00128 0.00222 1.89151 A6 2.00934 -0.00148 -0.00027 -0.01722 -0.01746 1.99188 A7 1.91301 -0.00034 0.00137 0.00448 0.00581 1.91882 A8 1.90547 0.00021 -0.00049 0.00206 0.00159 1.90705 A9 1.90689 0.00028 -0.00081 -0.00252 -0.00333 1.90356 A10 1.90474 0.00034 0.00001 0.00014 0.00011 1.90485 A11 1.91939 -0.00025 -0.00014 -0.00162 -0.00170 1.91769 A12 1.91426 -0.00024 0.00005 -0.00250 -0.00245 1.91180 A13 2.58326 0.00019 -0.00015 -0.00231 -0.00251 2.58074 A14 1.91446 0.00027 -0.00037 0.00104 0.00066 1.91512 A15 1.91000 0.00007 -0.00006 0.00045 0.00039 1.91039 A16 1.91220 -0.00045 -0.00060 -0.00474 -0.00535 1.90685 A17 1.91049 -0.00009 0.00051 0.00119 0.00169 1.91218 A18 1.91191 0.00006 0.00034 0.00090 0.00124 1.91314 A19 1.90472 0.00015 0.00020 0.00117 0.00136 1.90608 A20 1.92228 0.00009 -0.00030 0.00103 0.00058 1.92286 A21 1.93251 -0.00039 0.00128 0.00902 0.01026 1.94277 A22 1.87672 0.00046 -0.00090 -0.00284 -0.00371 1.87301 A23 1.90495 0.00079 0.00094 0.01171 0.01258 1.91753 A24 1.91053 -0.00035 -0.00082 -0.00699 -0.00779 1.90274 A25 1.91666 -0.00063 -0.00023 -0.01249 -0.01270 1.90397 A26 2.71393 0.00096 0.00060 0.00760 0.00820 2.72213 A27 1.87968 -0.00013 0.00190 0.00402 0.00591 1.88558 A28 1.81915 0.00071 -0.00179 0.00386 0.00200 1.82115 A29 2.01684 -0.00113 0.00149 -0.00985 -0.00834 2.00850 A30 1.87706 0.00004 -0.00063 0.00224 0.00166 1.87871 A31 1.92500 0.00076 -0.00049 0.00378 0.00319 1.92819 A32 1.93857 -0.00020 -0.00056 -0.00325 -0.00376 1.93481 A33 2.13631 0.00026 0.00080 0.00118 0.00203 2.13834 A34 2.58017 0.00076 0.00017 0.00736 0.00745 2.58761 A35 1.07795 -0.00074 -0.00066 -0.00894 -0.00954 1.06841 A36 1.91713 0.00019 -0.00065 0.00032 -0.00033 1.91680 A37 1.93391 -0.00063 0.00166 -0.01006 -0.00853 1.92538 A38 1.92899 -0.00002 -0.00008 0.00200 0.00198 1.93097 A39 1.88290 -0.00021 -0.00007 -0.00479 -0.00483 1.87807 A40 1.91645 -0.00003 -0.00022 0.00306 0.00281 1.91926 A41 1.88361 0.00070 -0.00065 0.00950 0.00888 1.89249 A42 2.75572 -0.00022 -0.00039 -0.00271 -0.00340 2.75232 A43 1.92964 0.00023 0.00059 0.00288 0.00347 1.93311 A44 1.93229 -0.00001 0.00015 0.00008 0.00022 1.93251 A45 1.94756 0.00024 -0.00016 0.00140 0.00123 1.94879 A46 1.88216 -0.00015 -0.00006 -0.00157 -0.00163 1.88052 A47 1.88550 -0.00021 -0.00031 -0.00180 -0.00211 1.88339 A48 1.88450 -0.00011 -0.00023 -0.00121 -0.00144 1.88307 A49 2.44761 -0.00062 0.00075 0.00013 0.00082 2.44843 A50 1.65775 0.00015 0.00014 0.00242 0.00253 1.66028 A51 2.16362 0.00043 -0.00115 -0.00290 -0.00397 2.15965 A52 1.97723 -0.00109 -0.00136 -0.01410 -0.01551 1.96171 A53 1.26231 -0.00081 -0.00114 -0.01420 -0.01522 1.24709 A54 1.91570 -0.00019 0.00168 0.00629 0.00787 1.92357 A55 1.67372 0.00036 -0.00074 0.00015 -0.00060 1.67311 A56 1.86281 0.00166 0.00076 0.01125 0.01199 1.87479 A57 2.02268 0.00015 -0.00101 -0.00117 -0.00215 2.02053 A58 1.79852 -0.00127 0.00212 -0.00220 -0.00014 1.79838 A59 2.10948 -0.00101 -0.00016 -0.00446 -0.00467 2.10481 A60 1.82094 -0.00020 0.00056 -0.00031 0.00025 1.82119 A61 1.81103 0.00038 -0.00179 -0.00410 -0.00590 1.80513 A62 1.87232 0.00026 0.00117 0.00700 0.00807 1.88039 A63 2.04509 0.00090 -0.00185 0.00358 0.00174 2.04683 A64 1.77189 -0.00116 0.00144 -0.00867 -0.00726 1.76462 A65 2.11338 -0.00047 -0.00033 -0.00090 -0.00123 2.11215 A66 1.79668 0.00092 0.00119 0.00388 0.00507 1.80176 A67 1.81189 -0.00070 -0.00093 -0.00813 -0.00907 1.80282 A68 1.76064 -0.00095 0.00173 -0.01444 -0.01282 1.74783 D1 -3.01758 -0.00024 -0.00044 -0.00602 -0.00642 -3.02401 D2 -0.93209 0.00010 0.00010 -0.00191 -0.00180 -0.93390 D3 1.16131 0.00010 -0.00063 -0.00522 -0.00584 1.15547 D4 1.23921 -0.00134 -0.00069 -0.01844 -0.01909 1.22012 D5 -2.95848 -0.00100 -0.00015 -0.01434 -0.01447 -2.97295 D6 -0.86508 -0.00100 -0.00087 -0.01765 -0.01850 -0.88358 D7 -0.96368 -0.00001 0.00070 -0.00027 0.00049 -0.96319 D8 1.12181 0.00032 0.00125 0.00384 0.00511 1.12692 D9 -3.06797 0.00033 0.00052 0.00052 0.00108 -3.06689 D10 1.12760 -0.00014 0.00073 0.00689 0.00759 1.13520 D11 -3.05941 -0.00005 0.00109 0.00926 0.01032 -3.04908 D12 -0.97168 -0.00010 0.00092 0.00809 0.00898 -0.96270 D13 -3.10801 0.00073 0.00011 0.01814 0.01826 -3.08975 D14 -1.01184 0.00082 0.00047 0.02051 0.02099 -0.99085 D15 1.07589 0.00078 0.00030 0.01933 0.01965 1.09554 D16 -0.93330 -0.00047 0.00052 0.00145 0.00199 -0.93131 D17 1.16287 -0.00038 0.00088 0.00382 0.00472 1.16759 D18 -3.03259 -0.00043 0.00071 0.00264 0.00338 -3.02921 D19 -2.83620 -0.00019 -0.00368 -0.01543 -0.01909 -2.85529 D20 -0.72761 0.00061 -0.00188 0.00581 0.00399 -0.72362 D21 1.36634 -0.00010 -0.00196 -0.00590 -0.00783 1.35851 D22 1.40180 -0.00061 -0.00415 -0.02831 -0.03247 1.36933 D23 -2.77280 0.00018 -0.00235 -0.00707 -0.00939 -2.78219 D24 -0.67885 -0.00052 -0.00243 -0.01877 -0.02121 -0.70006 D25 -0.69776 -0.00046 -0.00536 -0.02315 -0.02853 -0.72629 D26 1.41083 0.00034 -0.00356 -0.00191 -0.00545 1.40538 D27 -2.77841 -0.00037 -0.00365 -0.01361 -0.01727 -2.79568 D28 0.88053 0.00021 -0.00290 0.00226 -0.00060 0.87993 D29 -1.10988 -0.00011 -0.00219 -0.00374 -0.00592 -1.11580 D30 3.04107 0.00031 -0.00110 0.00346 0.00234 3.04341 D31 2.93865 0.00020 -0.00190 0.01133 0.00945 2.94810 D32 0.94824 -0.00012 -0.00119 0.00533 0.00414 0.95237 D33 -1.18400 0.00030 -0.00010 0.01253 0.01239 -1.17161 D34 -1.25750 0.00040 -0.00098 0.00826 0.00727 -1.25022 D35 3.03528 0.00008 -0.00027 0.00225 0.00196 3.03723 D36 0.90304 0.00050 0.00082 0.00946 0.01021 0.91325 D37 0.55345 -0.00038 0.00180 -0.01416 -0.01233 0.54112 D38 -1.53249 -0.00063 0.00157 -0.01945 -0.01784 -1.55033 D39 2.65013 -0.00041 0.00158 -0.01547 -0.01386 2.63627 D40 -0.03828 0.00002 -0.00113 0.01497 0.01379 -0.02450 D41 -1.60917 -0.00015 0.00060 0.02192 0.02260 -1.58657 D42 -0.16895 -0.00033 -0.00134 -0.01286 -0.01423 -0.18319 D43 1.94989 0.00005 -0.00032 0.00186 0.00167 1.95157 D44 -2.23883 -0.00027 -0.00087 -0.00708 -0.00794 -2.24677 D45 -0.88647 -0.00061 0.00623 0.00580 0.01215 -0.87432 D46 1.13846 -0.00084 0.00441 -0.00416 0.00034 1.13879 D47 -0.38886 -0.00023 0.00435 0.00737 0.01179 -0.37707 D48 3.08989 -0.00006 0.00296 0.00322 0.00621 3.09610 D49 1.56257 0.00055 0.00290 0.01475 0.01767 1.58024 D50 -1.07684 0.00016 0.00158 0.00290 0.00455 -1.07229 D51 -2.60416 0.00078 0.00152 0.01443 0.01601 -2.58816 D52 1.05164 -0.00013 -0.00593 -0.00659 -0.01251 1.03913 D53 -1.02705 0.00040 -0.00647 0.00542 -0.00107 -1.02812 D54 -3.11424 -0.00005 -0.00668 -0.00125 -0.00791 -3.12216 D55 -3.09494 -0.00053 -0.00273 -0.00550 -0.00829 -3.10323 D56 1.10956 0.00000 -0.00328 0.00650 0.00315 1.11270 D57 -0.97764 -0.00045 -0.00348 -0.00017 -0.00369 -0.98133 D58 -1.01552 -0.00012 -0.00421 -0.00234 -0.00657 -1.02209 D59 -3.09421 0.00041 -0.00475 0.00967 0.00487 -3.08935 D60 1.10178 -0.00004 -0.00496 0.00300 -0.00198 1.09980 D61 0.87041 -0.00088 0.00349 -0.00971 -0.00617 0.86424 D62 -2.46324 -0.00105 0.00152 -0.01231 -0.01075 -2.47399 D63 -2.91937 -0.00025 0.00343 -0.00411 -0.00066 -2.92003 D64 0.03016 -0.00041 0.00146 -0.00670 -0.00524 0.02493 D65 -0.07012 0.00004 -0.00304 -0.01101 -0.01407 -0.08420 D66 1.83045 -0.00026 -0.00108 -0.00445 -0.00553 1.82492 D67 -1.93365 0.00073 -0.00355 0.00078 -0.00280 -1.93644 D68 -0.03307 0.00042 -0.00159 0.00734 0.00574 -0.02733 D69 -1.17140 -0.00035 -0.00085 -0.04246 -0.04327 -1.21467 D70 3.01259 -0.00008 -0.00099 -0.03386 -0.03488 2.97770 D71 0.94281 -0.00031 -0.00034 -0.04004 -0.04039 0.90242 D72 1.07417 -0.00018 0.00093 -0.00813 -0.00725 1.06693 D73 -3.12426 -0.00023 0.00133 -0.00818 -0.00690 -3.13116 D74 -1.02478 -0.00022 0.00103 -0.00873 -0.00775 -1.03252 D75 -3.09131 0.00003 -0.00007 -0.00442 -0.00451 -3.09582 D76 -1.00656 -0.00002 0.00033 -0.00448 -0.00416 -1.01072 D77 1.09292 -0.00001 0.00002 -0.00502 -0.00501 1.08792 D78 -1.04310 0.00017 -0.00065 -0.00302 -0.00362 -1.04671 D79 1.04166 0.00011 -0.00025 -0.00308 -0.00327 1.03839 D80 3.14114 0.00012 -0.00056 -0.00362 -0.00412 3.13702 D81 0.63620 0.00017 0.00543 0.04316 0.04857 0.68477 D82 -0.35778 -0.00022 -0.00073 0.00446 0.00380 -0.35398 D83 2.04811 0.00018 -0.00116 0.00855 0.00744 2.05555 D84 -2.27018 -0.00008 -0.00243 0.00172 -0.00069 -2.27087 D85 3.01516 0.00004 0.00149 0.00710 0.00865 3.02380 D86 -0.86214 0.00044 0.00107 0.01118 0.01229 -0.84985 D87 1.10275 0.00018 -0.00020 0.00436 0.00416 1.10691 D88 -0.04644 0.00059 -0.00226 0.00994 0.00771 -0.03873 D89 -2.49219 0.00004 -0.00107 -0.00079 -0.00186 -2.49405 D90 1.83196 0.00123 -0.00008 0.01299 0.01290 1.84486 D91 2.94740 0.00031 -0.00355 0.00827 0.00477 2.95217 D92 0.50166 -0.00024 -0.00236 -0.00246 -0.00481 0.49685 D93 -1.45738 0.00095 -0.00138 0.01131 0.00996 -1.44742 D94 0.13587 0.00049 -0.00273 -0.00571 -0.00838 0.12749 D95 -2.22563 -0.00062 -0.00188 -0.01225 -0.01406 -2.23969 D96 2.03251 -0.00038 0.00010 -0.00410 -0.00395 2.02857 D97 1.32460 -0.00132 0.00076 -0.02475 -0.02400 1.30059 D98 -2.54572 -0.00006 -0.00119 -0.01116 -0.01234 -2.55806 D99 -0.53635 -0.00050 -0.00163 -0.01908 -0.02073 -0.55709 D100 0.04513 -0.00058 0.00219 -0.00972 -0.00756 0.03757 D101 2.45800 0.00068 0.00024 0.00388 0.00410 2.46210 D102 -1.81582 0.00024 -0.00020 -0.00405 -0.00429 -1.82011 D103 -0.39106 0.00006 -0.00527 -0.00648 -0.01162 -0.40268 D104 1.54569 0.00025 -0.00324 -0.00060 -0.00381 1.54187 D105 -2.52058 -0.00017 -0.00348 -0.00360 -0.00707 -2.52765 Item Value Threshold Converged? Maximum Force 0.004686 0.000002 NO RMS Force 0.000862 0.000001 NO Maximum Displacement 0.088776 0.000006 NO RMS Displacement 0.016567 0.000004 NO Predicted change in Energy=-5.983354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.263509 -0.572947 -0.015541 2 6 0 0.303060 -2.325549 0.415404 3 1 0 1.275865 -2.582842 0.840103 4 1 0 -0.475451 -2.533004 1.152301 5 1 0 0.122114 -2.917960 -0.483480 6 6 0 -1.409354 -0.129972 -0.527137 7 1 0 -2.092951 -0.236078 0.316879 8 1 0 -1.420432 0.903620 -0.878805 9 1 0 -1.723938 -0.788780 -1.338508 10 6 0 1.351141 -0.289849 -1.432228 11 1 0 1.572160 0.773595 -1.530065 12 1 0 2.278099 -0.853309 -1.338316 13 1 0 0.817883 -0.625813 -2.323469 14 6 0 0.690080 0.403870 1.454583 15 1 0 1.610365 -0.003311 1.875228 16 1 0 -0.119060 0.195823 2.162742 17 6 0 0.830985 1.909448 1.214892 18 1 0 -0.110194 2.313622 0.829882 19 1 0 1.604172 2.103892 0.468030 20 6 0 1.217031 2.627237 2.508517 21 1 0 2.180881 2.264939 2.880560 22 1 0 1.307776 3.704490 2.341251 23 1 0 0.472046 2.470611 3.295273 24 7 0 3.682360 0.076895 0.724971 25 8 0 3.787962 2.229112 -0.447621 26 8 0 3.145471 -1.898380 2.079025 27 16 0 4.616064 1.112323 -0.051815 28 16 0 4.161973 -1.361103 1.196202 29 8 0 5.924924 1.333624 0.523996 30 8 0 5.569295 -1.527401 1.490747 31 9 0 4.946815 0.327855 -1.464555 32 9 0 3.957497 -2.238518 -0.196774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805240 0.000000 3 H 2.407627 1.092208 0.000000 4 H 2.398279 1.091850 1.779624 0.000000 5 H 2.395421 1.091643 1.787545 1.783551 0.000000 6 C 1.804557 2.939609 3.885397 3.076889 3.181222 7 H 2.403515 3.180639 4.138839 2.930889 3.569254 8 H 2.400236 3.882388 4.730759 4.102288 4.140073 9 H 2.397241 3.089755 4.118716 3.287121 2.944892 10 C 1.808339 2.942157 3.229082 3.879172 3.052474 11 H 2.412370 3.873004 4.119607 4.724553 4.101896 12 H 2.426296 3.023872 2.956563 4.075118 3.105124 13 H 2.374165 3.264287 3.748053 4.170260 3.020529 14 C 1.815874 2.946083 3.105025 3.174125 3.887573 15 H 2.390296 3.038572 2.799527 3.357469 4.034051 16 H 2.341428 3.096561 3.378782 2.931638 4.093445 17 C 2.828124 4.342014 4.529796 4.630991 5.166317 18 H 3.030953 4.675947 5.088873 4.871053 5.398920 19 H 3.032604 4.616883 4.712929 5.127755 5.321735 20 C 4.185840 5.454040 5.471014 5.597492 6.395318 21 H 4.485233 5.538572 5.336993 5.750065 6.512889 22 H 4.994140 6.409345 6.464132 6.595441 7.296694 23 H 4.502024 5.596905 5.675506 5.525056 6.590760 24 N 3.557977 4.157791 3.588686 4.927634 4.806751 25 O 4.523273 5.799507 5.578868 6.588945 6.319183 26 O 3.801275 3.321056 2.344961 3.791127 4.092269 27 S 4.667568 5.535274 5.060305 6.376663 6.051867 28 S 4.157829 4.053518 3.154215 4.783407 4.643877 29 O 5.998145 6.708703 6.087066 7.504025 7.263854 30 O 5.597433 5.433841 4.468873 6.137160 5.958440 31 F 4.984420 5.669149 5.221060 6.665840 5.897081 32 F 4.056171 3.706379 2.895655 4.643033 3.905637 6 7 8 9 10 6 C 0.000000 7 H 1.091295 0.000000 8 H 1.091836 1.783494 0.000000 9 H 1.091473 1.783804 1.779792 0.000000 10 C 2.909481 3.863163 3.067941 3.116701 0.000000 11 H 3.272877 4.226544 3.065396 3.652666 1.090566 12 H 3.844286 4.714522 4.120326 4.002557 1.088833 13 H 2.904006 3.949213 3.071852 2.730853 1.091580 14 C 2.935953 3.073949 3.185704 3.879594 3.041697 15 H 3.860842 4.024572 4.194395 4.697088 3.329950 16 H 3.001074 2.736785 3.383128 3.975402 3.914227 17 C 3.494713 3.736189 3.234832 4.508649 3.480620 18 H 3.082283 3.270392 2.573799 4.114727 3.745758 19 H 3.880959 4.378016 3.521768 4.765233 3.066757 20 C 4.869835 4.894673 4.626123 5.926050 4.904778 21 H 5.498889 5.576126 5.381029 6.509481 5.080900 22 H 5.505774 5.584899 5.065250 6.551442 5.495067 23 H 4.991344 4.772442 4.843538 6.076010 5.544566 24 N 5.247486 5.798164 5.412399 5.851101 3.197279 25 O 5.708213 6.422364 5.391680 6.346841 3.640427 26 O 5.537669 5.771436 6.119431 6.051602 4.258626 27 S 6.170485 6.853101 6.096454 6.742803 3.812000 28 S 5.960307 6.415837 6.371646 6.433992 3.994622 29 O 7.552392 8.172709 7.490462 8.153441 5.232778 30 O 7.397716 7.858466 7.770516 7.857575 5.279028 31 F 6.441214 7.283531 6.420004 6.764739 3.648489 32 F 5.775655 6.393866 6.265806 5.973608 3.480913 11 12 13 14 15 11 H 0.000000 12 H 1.783799 0.000000 13 H 1.776729 1.776095 0.000000 14 C 3.134149 3.450013 3.917941 0.000000 15 H 3.493003 3.390462 4.317939 1.090717 0.000000 16 H 4.102545 4.370865 4.656076 1.095208 1.764434 17 C 3.061747 4.030613 4.352898 1.531036 2.168439 18 H 3.281973 4.520452 4.409675 2.162832 3.069406 19 H 2.400645 3.530171 3.982714 2.167701 2.533881 20 C 4.457831 5.295111 5.838643 2.516310 2.734146 21 H 4.695558 5.247080 6.107056 2.778395 2.545809 22 H 4.862832 5.937531 6.383662 3.473013 3.749204 23 H 5.232017 5.981674 6.424773 2.776166 3.071252 24 N 3.165996 2.663529 4.241700 3.097255 2.371220 25 O 2.863563 3.546033 4.526674 4.067771 3.888608 26 O 4.758182 3.677327 5.139947 3.423336 2.447319 27 S 3.400781 3.314344 4.754757 4.264328 3.740637 28 S 4.323957 3.198534 4.910365 3.903324 2.969070 29 O 4.845551 4.642222 6.166792 5.397595 4.714726 30 O 5.513346 4.392035 6.159304 5.247653 4.259554 31 F 3.404596 2.921152 4.323806 5.162067 4.732411 32 F 4.066981 2.458109 4.120780 4.514998 3.846865 16 17 18 19 20 16 H 0.000000 17 C 2.176584 0.000000 18 H 2.502333 1.094261 0.000000 19 H 3.079336 1.092443 1.764646 0.000000 20 C 2.795796 1.528960 2.162798 2.141812 0.000000 21 H 3.175883 2.173256 3.075170 2.485726 1.094844 22 H 3.791896 2.172139 2.495874 2.481678 1.093931 23 H 2.608964 2.184428 2.538070 3.067491 1.094769 24 N 4.065971 3.424707 4.404250 2.914378 3.970281 25 O 5.119871 3.407323 4.103020 2.371294 3.937886 26 O 3.879414 4.539067 5.468151 4.581385 4.938072 27 S 5.307130 4.070231 4.955605 3.213244 4.517045 28 S 4.656765 4.668227 5.647053 4.367925 5.128520 29 O 6.364733 5.172730 6.121815 4.389230 5.270296 30 O 5.981510 5.860001 6.888164 5.473065 6.102383 31 F 6.231998 5.159548 5.897546 4.249994 5.914706 32 F 5.302042 5.382705 6.190486 4.983636 6.205186 21 22 23 24 25 21 H 0.000000 22 H 1.767900 0.000000 23 H 1.770425 1.769480 0.000000 24 N 3.418851 4.627144 4.758408 0.000000 25 O 3.696050 4.013212 5.006284 2.453195 0.000000 26 O 4.348116 5.902375 5.264460 2.454266 4.881898 27 S 3.982143 4.836410 5.497348 1.596030 1.445556 28 S 4.462059 5.926028 5.718714 1.587427 3.966319 29 O 4.520907 5.499225 6.221463 2.578537 2.512478 30 O 5.272075 6.801219 6.724758 2.592432 4.587136 31 F 5.502973 6.255272 6.875385 2.540837 2.447830 32 F 5.736504 6.984407 6.820459 2.507280 4.477878 26 27 28 29 30 26 O 0.000000 27 S 3.970826 0.000000 28 S 1.449593 2.807416 0.000000 29 O 4.537546 1.446945 3.289591 0.000000 30 O 2.521630 3.202545 1.447400 3.040814 0.000000 31 F 4.556086 1.649430 3.247796 2.433640 3.544470 32 F 2.440152 3.418020 1.658931 4.141314 2.439530 31 32 31 F 0.000000 32 F 3.028579 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.458885 -0.473940 -0.417779 2 6 0 -2.445612 -2.214990 0.059149 3 1 0 -1.474218 -2.477450 0.483914 4 1 0 -3.222153 -2.389720 0.806537 5 1 0 -2.642950 -2.827741 -0.822485 6 6 0 -4.127734 -0.016314 -0.929584 7 1 0 -4.806904 -0.088529 -0.078444 8 1 0 -4.124020 1.007687 -1.308417 9 1 0 -4.459168 -0.690857 -1.721075 10 6 0 -1.376914 -0.246766 -1.848800 11 1 0 -1.138808 0.809829 -1.976260 12 1 0 -0.458879 -0.823187 -1.746280 13 1 0 -1.922149 -0.597023 -2.727200 14 6 0 -2.005395 0.533924 1.023039 15 1 0 -1.089054 0.122433 1.448076 16 1 0 -2.812776 0.358364 1.741923 17 6 0 -1.841002 2.030055 0.742613 18 1 0 -2.778026 2.439834 0.353418 19 1 0 -1.070074 2.191607 -0.014357 20 6 0 -1.433647 2.775052 2.014132 21 1 0 -0.473346 2.406403 2.389101 22 1 0 -1.326063 3.845828 1.817786 23 1 0 -2.175455 2.651873 2.809787 24 7 0 0.975638 0.137153 0.282092 25 8 0 1.108841 2.255609 -0.947772 26 8 0 0.415496 -1.792353 1.691585 27 16 0 1.920939 1.135767 -0.528148 28 16 0 1.434463 -1.295845 0.787979 29 8 0 3.237448 1.349953 0.032723 30 8 0 2.840889 -1.478151 1.077286 31 9 0 2.228284 0.308832 -1.921826 32 9 0 1.205255 -2.206087 -0.579856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989774 0.2981076 0.2520181 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1868.6624827324 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1868.5894942307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1868.6137497377 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.81D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002873 0.000328 -0.004060 Ang= -0.57 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 16779675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2360. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 2343 941. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2360. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-12 for 1174 1128. Error on total polarization charges = 0.04259 SCF Done: E(RB3LYP) = -1931.62155427 A.U. after 11 cycles NFock= 11 Conv=0.97D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.22 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002009143 -0.000309972 0.000518412 2 6 -0.000337456 0.000211779 -0.000171400 3 1 -0.001645564 0.000468356 -0.000775424 4 1 0.000038531 -0.000171933 -0.000038939 5 1 -0.000090776 -0.000329283 0.000135619 6 6 -0.000133785 0.000155103 -0.000127183 7 1 -0.000071082 0.000132371 -0.000164476 8 1 -0.000074538 -0.000241832 -0.000004421 9 1 -0.000309673 0.000028355 0.000078340 10 6 0.000766598 0.000851153 0.000231620 11 1 -0.000084254 -0.000069056 -0.000135870 12 1 -0.001610737 0.000601703 0.000988393 13 1 0.000104039 -0.000244777 -0.000663790 14 6 0.000474230 -0.000094285 0.000257374 15 1 -0.002252361 -0.000531616 -0.000793026 16 1 0.000075180 0.000132300 0.000701622 17 6 0.000423954 0.000763943 0.000612958 18 1 -0.000065900 0.000502629 -0.000121908 19 1 -0.001467615 -0.001238852 -0.000026063 20 6 0.000043589 0.000240911 -0.000182328 21 1 -0.000259089 0.000029228 -0.000255140 22 1 0.000045214 -0.000250538 0.000061568 23 1 -0.000018118 -0.000026642 -0.000121551 24 7 0.000203415 0.000633686 -0.001210240 25 8 0.001188958 0.000728938 -0.000454269 26 8 0.003055303 0.000209847 -0.000179653 27 16 -0.000218220 0.000036056 0.000494907 28 16 -0.000468925 -0.002405032 -0.001321077 29 8 0.000541758 0.000696587 0.000385599 30 8 0.000135127 0.000186799 0.001093252 31 9 -0.001096216 -0.000339941 -0.000248700 32 9 0.001099270 -0.000355985 0.001435794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055303 RMS 0.000757443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493999 RMS 0.000410981 Search for a local minimum. Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.16D-04 DEPred=-5.98D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0293D-01 Trust test= 1.36D+00 RLast= 2.01D-01 DXMaxT set to 6.03D-01 ITU= 1 1 0 Eigenvalues --- 0.00375 0.00380 0.00396 0.00470 0.00876 Eigenvalues --- 0.01007 0.01215 0.01411 0.01803 0.02078 Eigenvalues --- 0.02455 0.03022 0.03125 0.03285 0.03700 Eigenvalues --- 0.04093 0.04174 0.04581 0.04726 0.04876 Eigenvalues --- 0.05294 0.05450 0.05470 0.05569 0.05601 Eigenvalues --- 0.05925 0.06137 0.06195 0.06243 0.06514 Eigenvalues --- 0.06879 0.06929 0.07243 0.08162 0.08273 Eigenvalues --- 0.09528 0.09856 0.10172 0.11008 0.11166 Eigenvalues --- 0.11505 0.11965 0.12952 0.13072 0.13743 Eigenvalues --- 0.14084 0.15010 0.15981 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.16238 0.16946 Eigenvalues --- 0.17620 0.18526 0.20020 0.20587 0.21764 Eigenvalues --- 0.23576 0.24788 0.24969 0.25093 0.28875 Eigenvalues --- 0.29518 0.30042 0.32429 0.33223 0.34090 Eigenvalues --- 0.34194 0.34348 0.34547 0.34574 0.34614 Eigenvalues --- 0.34666 0.34691 0.34698 0.34709 0.34714 Eigenvalues --- 0.34924 0.35006 0.37408 0.42469 0.46730 Eigenvalues --- 0.48339 0.81348 0.92624 0.99282 1.00935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21546786D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62004 -0.62004 Iteration 1 RMS(Cart)= 0.01884156 RMS(Int)= 0.00029519 Iteration 2 RMS(Cart)= 0.00024082 RMS(Int)= 0.00009728 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41141 -0.00015 0.00014 -0.00228 -0.00221 3.40919 R2 3.41012 0.00063 -0.00574 0.00267 -0.00307 3.40705 R3 3.41727 -0.00023 0.00117 -0.00137 -0.00025 3.41701 R4 3.43150 -0.00060 -0.00345 0.00152 -0.00207 3.42943 R5 2.06397 -0.00043 0.00026 -0.00147 -0.00120 2.06277 R6 2.06330 -0.00002 0.00049 -0.00022 0.00027 2.06357 R7 2.06291 0.00008 0.00040 0.00031 0.00071 2.06362 R8 4.43133 0.00134 0.04854 0.06712 0.11574 4.54707 R9 2.06225 -0.00010 0.00002 -0.00030 -0.00027 2.06197 R10 2.06327 -0.00022 0.00032 -0.00081 -0.00049 2.06278 R11 2.06259 0.00001 0.00013 0.00016 0.00030 2.06288 R12 2.06087 -0.00007 0.00179 -0.00141 0.00039 2.06126 R13 2.05760 -0.00054 -0.00121 -0.00136 -0.00268 2.05491 R14 2.06279 0.00057 0.00030 0.00215 0.00246 2.06525 R15 4.64515 0.00093 0.03423 0.05201 0.08614 4.73129 R16 2.06116 -0.00077 -0.00056 -0.00159 -0.00211 2.05905 R17 2.06964 0.00037 0.00039 0.00086 0.00125 2.07090 R18 2.89324 0.00052 -0.00469 0.00404 -0.00078 2.89246 R19 4.48096 0.00061 0.02401 0.03756 0.06167 4.54263 R20 4.62476 0.00083 0.02866 0.02576 0.05449 4.67925 R21 2.06785 0.00028 0.00022 0.00059 0.00080 2.06866 R22 2.06442 -0.00049 0.00005 -0.00208 -0.00206 2.06236 R23 2.88931 -0.00048 -0.00012 -0.00262 -0.00274 2.88657 R24 4.48110 0.00082 0.04324 0.03619 0.07944 4.56053 R25 2.06895 -0.00032 0.00077 -0.00099 -0.00022 2.06873 R26 2.06723 -0.00025 0.00062 -0.00065 -0.00004 2.06719 R27 2.06881 -0.00008 0.00046 -0.00042 0.00004 2.06885 R28 3.01606 0.00000 -0.00681 0.00002 -0.00670 3.00936 R29 2.99980 0.00149 -0.00258 0.00431 0.00181 3.00161 R30 2.73171 0.00004 -0.00246 0.00004 -0.00230 2.72941 R31 2.73933 -0.00120 -0.00299 -0.00152 -0.00451 2.73482 R32 2.73433 0.00075 0.00395 0.00124 0.00519 2.73952 R33 3.11697 0.00016 -0.00126 0.00070 -0.00056 3.11641 R34 2.73519 0.00033 0.00444 0.00045 0.00489 2.74008 R35 3.13492 -0.00148 -0.01005 -0.00452 -0.01456 3.12037 A1 1.90319 -0.00030 0.00449 -0.00240 0.00208 1.90527 A2 1.90268 0.00014 0.00193 0.00126 0.00329 1.90597 A3 1.90058 0.00026 0.00016 0.00255 0.00250 1.90308 A4 1.87238 0.00027 0.00361 -0.00173 0.00174 1.87411 A5 1.89151 -0.00003 0.00138 -0.00008 0.00142 1.89293 A6 1.99188 -0.00035 -0.01083 0.00015 -0.01066 1.98122 A7 1.91882 -0.00051 0.00360 -0.00398 -0.00044 1.91838 A8 1.90705 0.00012 0.00098 0.00075 0.00174 1.90880 A9 1.90356 0.00053 -0.00206 0.00431 0.00225 1.90581 A10 1.90485 0.00022 0.00007 0.00084 0.00084 1.90569 A11 1.91769 -0.00012 -0.00106 -0.00067 -0.00162 1.91607 A12 1.91180 -0.00024 -0.00152 -0.00124 -0.00277 1.90903 A13 2.58074 0.00043 -0.00156 -0.00013 -0.00176 2.57899 A14 1.91512 0.00020 0.00041 0.00056 0.00097 1.91610 A15 1.91039 0.00002 0.00024 -0.00015 0.00009 1.91047 A16 1.90685 0.00037 -0.00332 0.00352 0.00021 1.90706 A17 1.91218 -0.00015 0.00105 -0.00092 0.00013 1.91231 A18 1.91314 -0.00027 0.00077 -0.00180 -0.00104 1.91211 A19 1.90608 -0.00017 0.00084 -0.00121 -0.00037 1.90572 A20 1.92286 0.00032 0.00036 0.00073 0.00096 1.92382 A21 1.94277 -0.00091 0.00636 -0.00095 0.00540 1.94817 A22 1.87301 0.00053 -0.00230 0.00320 0.00090 1.87391 A23 1.91753 0.00039 0.00780 0.00073 0.00839 1.92592 A24 1.90274 -0.00021 -0.00483 -0.00152 -0.00633 1.89641 A25 1.90397 -0.00012 -0.00787 -0.00221 -0.01003 1.89393 A26 2.72213 0.00143 0.00509 0.01107 0.01621 2.73834 A27 1.88558 -0.00039 0.00366 -0.00181 0.00182 1.88741 A28 1.82115 0.00056 0.00124 0.00703 0.00814 1.82929 A29 2.00850 -0.00043 -0.00517 -0.00175 -0.00681 2.00169 A30 1.87871 -0.00006 0.00103 -0.00354 -0.00240 1.87631 A31 1.92819 0.00052 0.00198 -0.00050 0.00129 1.92947 A32 1.93481 -0.00020 -0.00233 0.00067 -0.00156 1.93325 A33 2.13834 0.00012 0.00126 0.00343 0.00476 2.14310 A34 2.58761 0.00054 0.00462 0.00909 0.01357 2.60118 A35 1.06841 -0.00023 -0.00592 -0.00711 -0.01286 1.05555 A36 1.91680 0.00017 -0.00020 0.00517 0.00500 1.92180 A37 1.92538 -0.00022 -0.00529 -0.00380 -0.00941 1.91597 A38 1.93097 0.00025 0.00123 0.00320 0.00455 1.93552 A39 1.87807 -0.00010 -0.00300 -0.00117 -0.00404 1.87403 A40 1.91926 -0.00020 0.00174 -0.00178 -0.00013 1.91913 A41 1.89249 0.00009 0.00550 -0.00186 0.00371 1.89619 A42 2.75232 0.00001 -0.00211 -0.00375 -0.00656 2.74576 A43 1.93311 -0.00023 0.00215 -0.00185 0.00030 1.93341 A44 1.93251 0.00011 0.00014 0.00156 0.00169 1.93421 A45 1.94879 -0.00010 0.00076 -0.00157 -0.00081 1.94798 A46 1.88052 0.00004 -0.00101 0.00024 -0.00077 1.87975 A47 1.88339 0.00016 -0.00131 0.00102 -0.00030 1.88309 A48 1.88307 0.00004 -0.00089 0.00072 -0.00017 1.88290 A49 2.44843 -0.00050 0.00051 -0.00167 -0.00126 2.44717 A50 1.66028 -0.00005 0.00157 0.00015 0.00168 1.66196 A51 2.15965 0.00053 -0.00246 0.00105 -0.00130 2.15835 A52 1.96171 -0.00035 -0.00962 -0.00461 -0.01435 1.94736 A53 1.24709 -0.00056 -0.00944 -0.01179 -0.02098 1.22611 A54 1.92357 -0.00001 0.00488 0.00590 0.01066 1.93424 A55 1.67311 0.00056 -0.00037 0.00584 0.00546 1.67857 A56 1.87479 0.00062 0.00743 0.00364 0.01109 1.88588 A57 2.02053 0.00047 -0.00133 0.00196 0.00066 2.02119 A58 1.79838 -0.00131 -0.00009 -0.00512 -0.00527 1.79311 A59 2.10481 -0.00070 -0.00290 -0.00341 -0.00641 2.09841 A60 1.82119 -0.00033 0.00016 -0.00393 -0.00371 1.81748 A61 1.80513 0.00101 -0.00366 0.00560 0.00192 1.80706 A62 1.88039 -0.00028 0.00500 0.00104 0.00589 1.88628 A63 2.04683 0.00038 0.00108 -0.00255 -0.00141 2.04542 A64 1.76462 0.00008 -0.00450 0.00649 0.00204 1.76666 A65 2.11215 -0.00044 -0.00076 -0.00695 -0.00769 2.10446 A66 1.80176 0.00006 0.00315 -0.00071 0.00246 1.80422 A67 1.80282 0.00032 -0.00562 0.00631 0.00060 1.80343 A68 1.74783 -0.00096 -0.00795 -0.01143 -0.01939 1.72844 D1 -3.02401 -0.00007 -0.00398 -0.00635 -0.01025 -3.03426 D2 -0.93390 -0.00004 -0.00112 -0.00729 -0.00841 -0.94231 D3 1.15547 0.00006 -0.00362 -0.00577 -0.00939 1.14609 D4 1.22012 -0.00030 -0.01184 -0.00365 -0.01536 1.20476 D5 -2.97295 -0.00027 -0.00897 -0.00458 -0.01353 -2.98648 D6 -0.88358 -0.00018 -0.01147 -0.00307 -0.01450 -0.89809 D7 -0.96319 -0.00013 0.00030 -0.00636 -0.00589 -0.96908 D8 1.12692 -0.00010 0.00317 -0.00729 -0.00406 1.12287 D9 -3.06689 -0.00001 0.00067 -0.00578 -0.00503 -3.07193 D10 1.13520 0.00007 0.00471 0.01037 0.01500 1.15019 D11 -3.04908 0.00003 0.00640 0.00950 0.01581 -3.03327 D12 -0.96270 0.00005 0.00557 0.01006 0.01555 -0.94715 D13 -3.08975 0.00023 0.01132 0.00963 0.02099 -3.06876 D14 -0.99085 0.00018 0.01301 0.00875 0.02181 -0.96904 D15 1.09554 0.00021 0.01218 0.00932 0.02154 1.11708 D16 -0.93131 -0.00005 0.00123 0.00871 0.00999 -0.92132 D17 1.16759 -0.00009 0.00293 0.00784 0.01081 1.17840 D18 -3.02921 -0.00007 0.00209 0.00840 0.01054 -3.01867 D19 -2.85529 -0.00004 -0.01183 -0.00978 -0.02159 -2.87688 D20 -0.72362 0.00005 0.00248 -0.00900 -0.00650 -0.73011 D21 1.35851 -0.00028 -0.00486 -0.01024 -0.01506 1.34346 D22 1.36933 0.00009 -0.02013 -0.00666 -0.02680 1.34253 D23 -2.78219 0.00019 -0.00582 -0.00587 -0.01171 -2.79389 D24 -0.70006 -0.00015 -0.01315 -0.00712 -0.02027 -0.72032 D25 -0.72629 0.00016 -0.01769 -0.00545 -0.02323 -0.74952 D26 1.40538 0.00025 -0.00338 -0.00466 -0.00813 1.39725 D27 -2.79568 -0.00008 -0.01071 -0.00590 -0.01669 -2.81237 D28 0.87993 0.00039 -0.00037 0.00731 0.00706 0.88699 D29 -1.11580 0.00036 -0.00367 0.00878 0.00512 -1.11067 D30 3.04341 0.00046 0.00145 0.00400 0.00536 3.04877 D31 2.94810 0.00015 0.00586 0.00583 0.01179 2.95989 D32 0.95237 0.00012 0.00257 0.00730 0.00985 0.96223 D33 -1.17161 0.00023 0.00768 0.00252 0.01009 -1.16152 D34 -1.25022 0.00025 0.00451 0.00368 0.00825 -1.24198 D35 3.03723 0.00022 0.00121 0.00515 0.00631 3.04354 D36 0.91325 0.00033 0.00633 0.00037 0.00655 0.91980 D37 0.54112 -0.00027 -0.00764 -0.00585 -0.01348 0.52765 D38 -1.55033 -0.00024 -0.01106 -0.00486 -0.01586 -1.56619 D39 2.63627 -0.00001 -0.00859 -0.00345 -0.01199 2.62428 D40 -0.02450 0.00016 0.00855 0.00918 0.01759 -0.00691 D41 -1.58657 -0.00027 0.01401 0.00903 0.02313 -1.56343 D42 -0.18319 -0.00010 -0.00883 -0.00655 -0.01545 -0.19864 D43 1.95157 -0.00004 0.00104 -0.00576 -0.00464 1.94693 D44 -2.24677 -0.00013 -0.00492 -0.00853 -0.01348 -2.26025 D45 -0.87432 -0.00056 0.00753 0.00768 0.01528 -0.85904 D46 1.13879 -0.00015 0.00021 0.00387 0.00424 1.14303 D47 -0.37707 -0.00018 0.00731 0.00751 0.01492 -0.36216 D48 3.09610 0.00029 0.00385 0.00942 0.01335 3.10945 D49 1.58024 0.00026 0.01095 0.01306 0.02403 1.60427 D50 -1.07229 0.00032 0.00282 0.00772 0.01070 -1.06159 D51 -2.58816 0.00029 0.00992 0.01136 0.02138 -2.56677 D52 1.03913 0.00023 -0.00776 0.00476 -0.00301 1.03612 D53 -1.02812 0.00038 -0.00066 0.00534 0.00462 -1.02350 D54 -3.12216 0.00025 -0.00491 0.00806 0.00319 -3.11897 D55 -3.10323 -0.00019 -0.00514 0.00065 -0.00463 -3.10785 D56 1.11270 -0.00004 0.00195 0.00123 0.00301 1.11571 D57 -0.98133 -0.00017 -0.00229 0.00395 0.00157 -0.97976 D58 -1.02209 -0.00006 -0.00407 -0.00366 -0.00779 -1.02988 D59 -3.08935 0.00010 0.00302 -0.00308 -0.00016 -3.08950 D60 1.09980 -0.00003 -0.00123 -0.00036 -0.00159 1.09821 D61 0.86424 -0.00057 -0.00383 -0.00444 -0.00826 0.85598 D62 -2.47399 -0.00061 -0.00666 -0.00729 -0.01396 -2.48795 D63 -2.92003 -0.00001 -0.00041 0.00378 0.00338 -2.91665 D64 0.02493 -0.00005 -0.00325 0.00093 -0.00232 0.02261 D65 -0.08420 0.00003 -0.00873 -0.01081 -0.01958 -0.10378 D66 1.82492 -0.00015 -0.00343 -0.00634 -0.00985 1.81507 D67 -1.93644 0.00022 -0.00173 -0.00555 -0.00726 -1.94370 D68 -0.02733 0.00003 0.00356 -0.00109 0.00247 -0.02485 D69 -1.21467 -0.00025 -0.02683 -0.03785 -0.06463 -1.27930 D70 2.97770 -0.00026 -0.02163 -0.04122 -0.06287 2.91483 D71 0.90242 -0.00002 -0.02504 -0.03743 -0.06248 0.83994 D72 1.06693 -0.00011 -0.00449 -0.00634 -0.01095 1.05597 D73 -3.13116 -0.00014 -0.00428 -0.00623 -0.01063 3.14140 D74 -1.03252 -0.00009 -0.00480 -0.00531 -0.01024 -1.04276 D75 -3.09582 0.00013 -0.00279 0.00107 -0.00174 -3.09756 D76 -1.01072 0.00010 -0.00258 0.00118 -0.00142 -1.01214 D77 1.08792 0.00015 -0.00310 0.00210 -0.00103 1.08689 D78 -1.04671 -0.00005 -0.00224 -0.00243 -0.00453 -1.05125 D79 1.03839 -0.00008 -0.00203 -0.00232 -0.00421 1.03418 D80 3.13702 -0.00003 -0.00255 -0.00140 -0.00382 3.13321 D81 0.68477 0.00004 0.03011 0.03925 0.06925 0.75402 D82 -0.35398 -0.00022 0.00236 0.00155 0.00397 -0.35001 D83 2.05555 -0.00013 0.00461 0.00231 0.00698 2.06253 D84 -2.27087 0.00047 -0.00043 0.00673 0.00634 -2.26453 D85 3.02380 -0.00008 0.00536 0.00516 0.01061 3.03441 D86 -0.84985 0.00000 0.00762 0.00592 0.01362 -0.83623 D87 1.10691 0.00061 0.00258 0.01034 0.01298 1.11989 D88 -0.03873 0.00007 0.00478 -0.00154 0.00332 -0.03541 D89 -2.49405 0.00068 -0.00116 0.01119 0.01011 -2.48394 D90 1.84486 0.00008 0.00800 0.00059 0.00869 1.85355 D91 2.95217 -0.00011 0.00296 -0.00413 -0.00113 2.95104 D92 0.49685 0.00050 -0.00298 0.00861 0.00567 0.50252 D93 -1.44742 -0.00010 0.00617 -0.00199 0.00424 -1.44318 D94 0.12749 0.00052 -0.00520 -0.00421 -0.00930 0.11819 D95 -2.23969 -0.00020 -0.00872 -0.00794 -0.01652 -2.25621 D96 2.02857 -0.00085 -0.00245 -0.01019 -0.01256 2.01600 D97 1.30059 -0.00047 -0.01488 -0.00893 -0.02371 1.27689 D98 -2.55806 -0.00071 -0.00765 -0.01999 -0.02754 -2.58560 D99 -0.55709 -0.00049 -0.01286 -0.01615 -0.02899 -0.58608 D100 0.03757 -0.00007 -0.00469 0.00162 -0.00314 0.03443 D101 2.46210 -0.00031 0.00254 -0.00943 -0.00697 2.45513 D102 -1.82011 -0.00009 -0.00266 -0.00560 -0.00841 -1.82853 D103 -0.40268 0.00013 -0.00721 -0.00829 -0.01526 -0.41794 D104 1.54187 -0.00012 -0.00236 -0.00525 -0.00751 1.53436 D105 -2.52765 -0.00044 -0.00438 -0.01047 -0.01476 -2.54241 Item Value Threshold Converged? Maximum Force 0.001494 0.000002 NO RMS Force 0.000411 0.000001 NO Maximum Displacement 0.113254 0.000006 NO RMS Displacement 0.018846 0.000004 NO Predicted change in Energy=-3.691024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.246896 -0.576477 -0.011768 2 6 0 0.275424 -2.330392 0.409693 3 1 0 1.248223 -2.596708 0.827147 4 1 0 -0.501246 -2.537897 1.148731 5 1 0 0.085766 -2.919049 -0.490316 6 6 0 -1.418811 -0.118863 -0.528074 7 1 0 -2.105033 -0.209959 0.315376 8 1 0 -1.417623 0.911393 -0.888784 9 1 0 -1.740699 -0.780883 -1.334159 10 6 0 1.347180 -0.284383 -1.416639 11 1 0 1.554223 0.781730 -1.518209 12 1 0 2.275588 -0.842442 -1.321269 13 1 0 0.827232 -0.626677 -2.314902 14 6 0 0.678912 0.393163 1.460160 15 1 0 1.599876 -0.014055 1.876373 16 1 0 -0.125080 0.188700 2.176208 17 6 0 0.818742 1.897736 1.216205 18 1 0 -0.121125 2.305463 0.830527 19 1 0 1.586629 2.079810 0.462379 20 6 0 1.213741 2.623611 2.500868 21 1 0 2.175201 2.256734 2.874265 22 1 0 1.313519 3.698686 2.325088 23 1 0 0.469194 2.479770 3.290505 24 7 0 3.703811 0.075927 0.717116 25 8 0 3.812954 2.234452 -0.456163 26 8 0 3.185103 -1.905709 2.076486 27 16 0 4.631769 1.114077 -0.055637 28 16 0 4.195041 -1.356116 1.197640 29 8 0 5.943661 1.337495 0.519364 30 8 0 5.603435 -1.503371 1.509423 31 9 0 4.958216 0.328461 -1.468393 32 9 0 4.017429 -2.238086 -0.186966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804068 0.000000 3 H 2.405778 1.091572 0.000000 4 H 2.398675 1.091994 1.779752 0.000000 5 H 2.396375 1.092018 1.786314 1.782228 0.000000 6 C 1.802931 2.939507 3.884509 3.083071 3.179028 7 H 2.402692 3.189312 4.147627 2.947187 3.576019 8 H 2.398654 3.880931 4.728418 4.109601 4.134156 9 H 2.396045 3.083302 4.111219 3.284522 2.935949 10 C 1.808205 2.944538 3.223540 3.882799 3.064426 11 H 2.413130 3.877814 4.124097 4.728366 4.112019 12 H 2.429222 3.034944 2.957807 4.084884 3.130193 13 H 2.375655 3.260454 3.732389 4.173053 3.022227 14 C 1.814776 2.946869 3.108722 3.175039 3.889336 15 H 2.389969 3.044789 2.809739 3.363622 4.041378 16 H 2.347574 3.102709 3.385916 2.937949 4.100356 17 C 2.820754 4.338516 4.531650 4.628365 5.162450 18 H 3.024976 4.671778 5.089834 4.868664 5.392862 19 H 3.012567 4.601295 4.702914 5.114051 5.305546 20 C 4.181949 5.458534 5.482177 5.604518 6.398484 21 H 4.480472 5.543013 5.348447 5.755807 6.517275 22 H 4.987545 6.410629 6.471482 6.600921 7.295773 23 H 4.505005 5.610194 5.696108 5.541293 6.602187 24 N 3.592654 4.199848 3.631116 4.969998 4.849539 25 O 4.562410 5.839660 5.618260 6.630485 6.360164 26 O 3.841969 3.380057 2.406207 3.853513 4.149846 27 S 4.699682 5.573029 5.098786 6.413678 6.092717 28 S 4.202184 4.115030 3.218706 4.842944 4.709363 29 O 6.033119 6.752358 6.133500 7.546628 7.311126 30 O 5.644968 5.502824 4.541889 6.202216 6.037200 31 F 5.013701 5.703091 5.252634 6.698587 5.936643 32 F 4.124143 3.790399 2.970780 4.721482 4.001713 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.091577 1.783246 0.000000 9 H 1.091630 1.783160 1.779476 0.000000 10 C 2.909922 3.863054 3.058210 3.128628 0.000000 11 H 3.260424 4.211370 3.040536 3.651321 1.090771 12 H 3.847247 4.718949 4.111300 4.016780 1.087413 13 H 2.914676 3.961085 3.072271 2.753163 1.092881 14 C 2.935249 3.069957 3.190856 3.878288 3.030119 15 H 3.860676 4.025101 4.196171 4.696273 3.313738 16 H 3.013549 2.746241 3.403988 3.984093 3.911510 17 C 3.480779 3.715148 3.225706 4.497787 3.460167 18 H 3.067106 3.244784 2.565223 4.102977 3.730010 19 H 3.853288 4.346610 3.495193 4.741543 3.029431 20 C 4.860657 4.880549 4.620120 5.918339 4.880686 21 H 5.489653 5.563532 5.373906 6.501709 5.055170 22 H 5.493618 5.568029 5.055405 6.541015 5.465024 23 H 4.989890 4.765782 4.846271 6.074784 5.528888 24 N 5.275386 5.829734 5.431943 5.880863 3.199444 25 O 5.737127 6.449263 5.412632 6.380140 3.653367 26 O 5.583240 5.827745 6.157433 6.096003 4.267151 27 S 6.192968 6.875698 6.109858 6.770070 3.820542 28 S 6.002018 6.463977 6.402871 6.478727 4.011655 29 O 7.577869 8.198640 7.506860 8.183671 5.244639 30 O 7.441787 7.906905 7.802419 7.908493 5.306927 31 F 6.461483 7.304875 6.428614 6.791474 3.663036 32 F 5.844669 6.469172 6.320724 6.049423 3.529770 11 12 13 14 15 11 H 0.000000 12 H 1.788040 0.000000 13 H 1.773936 1.769632 0.000000 14 C 3.128551 3.436923 3.913204 0.000000 15 H 3.486910 3.371606 4.305702 1.089603 0.000000 16 H 4.101275 4.365640 4.662812 1.095871 1.762522 17 C 3.043586 4.008709 4.340674 1.530623 2.168165 18 H 3.262684 4.503750 4.403470 2.166423 3.071775 19 H 2.368288 3.492223 3.951588 2.159698 2.526623 20 C 4.434121 5.267805 5.822835 2.518732 2.737951 21 H 4.674941 5.217037 6.087572 2.776953 2.546227 22 H 4.830890 5.902824 6.361977 3.475242 3.750706 23 H 5.213862 5.963942 6.418629 2.783536 3.081781 24 N 3.180497 2.652967 4.238100 3.130937 2.403854 25 O 2.887942 3.546714 4.533818 4.109119 3.923548 26 O 4.775346 3.674574 5.145850 3.456250 2.476155 27 S 3.423574 3.313816 4.754893 4.294466 3.767987 28 S 4.349729 3.208280 4.920586 3.935995 2.999448 29 O 4.871113 4.647022 6.169999 5.430879 4.747276 30 O 5.548366 4.418621 6.181114 5.277329 4.287330 31 F 3.434399 2.930725 4.323643 5.185851 4.752181 32 F 4.118116 2.503692 4.159580 4.558749 3.879206 16 17 18 19 20 16 H 0.000000 17 C 2.175594 0.000000 18 H 2.508298 1.094686 0.000000 19 H 3.073020 1.091355 1.761498 0.000000 20 C 2.797612 1.527508 2.161742 2.142476 0.000000 21 H 3.171015 2.172101 3.074467 2.488958 1.094727 22 H 3.796279 2.172061 2.496595 2.482948 1.093911 23 H 2.616069 2.182583 2.535814 3.067071 1.094791 24 N 4.099033 3.448434 4.428750 2.926242 3.984082 25 O 5.159708 3.446085 4.139757 2.413329 3.956183 26 O 3.918393 4.561353 5.497047 4.587463 4.957933 27 S 5.335266 4.095226 4.979426 3.236334 4.527397 28 S 4.691215 4.689061 5.671968 4.376072 5.140504 29 O 6.394879 5.202332 6.149424 4.420182 5.287022 30 O 6.010291 5.877653 6.909320 5.483632 6.106092 31 F 6.256400 5.177348 5.915510 4.261772 5.919783 32 F 5.351099 5.413456 6.229507 4.997465 6.222637 21 22 23 24 25 21 H 0.000000 22 H 1.767291 0.000000 23 H 1.770158 1.769371 0.000000 24 N 3.427223 4.628547 4.781583 0.000000 25 O 3.711399 4.015783 5.027766 2.459212 0.000000 26 O 4.356866 5.913871 5.299285 2.458420 4.893817 27 S 3.990578 4.833098 5.512605 1.592485 1.444340 28 S 4.465816 5.926663 5.742477 1.588382 3.971553 29 O 4.537825 5.502188 6.241298 2.578291 2.509203 30 O 5.268204 6.791913 6.737811 2.594322 4.587012 31 F 5.506549 6.247617 6.886694 2.532539 2.443161 32 F 5.741807 6.990479 6.851345 2.504072 4.485295 26 27 28 29 30 26 O 0.000000 27 S 3.969623 0.000000 28 S 1.447204 2.804156 0.000000 29 O 4.533502 1.449691 3.282266 0.000000 30 O 2.516301 3.200717 1.449989 3.027621 0.000000 31 F 4.549903 1.649133 3.244683 2.437299 3.555180 32 F 2.434432 3.410522 1.651227 4.122384 2.435767 31 32 31 F 0.000000 32 F 3.018990 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.485842 -0.479307 -0.415582 2 6 0 -2.480467 -2.224804 0.040351 3 1 0 -1.508528 -2.497645 0.455587 4 1 0 -3.254311 -2.405828 0.789248 5 1 0 -2.686106 -2.828128 -0.846338 6 6 0 -4.148481 -0.006607 -0.928169 7 1 0 -4.829307 -0.070580 -0.077880 8 1 0 -4.134592 1.016200 -1.309239 9 1 0 -4.486696 -0.679403 -1.718493 10 6 0 -1.392421 -0.231782 -1.834302 11 1 0 -1.170115 0.828840 -1.958568 12 1 0 -0.471820 -0.801948 -1.734953 13 1 0 -1.924568 -0.583747 -2.721618 14 6 0 -2.027603 0.512460 1.033496 15 1 0 -1.109629 0.099526 1.450682 16 1 0 -2.828901 0.334440 1.759557 17 6 0 -1.867006 2.009623 0.758693 18 1 0 -2.803631 2.423956 0.372170 19 1 0 -1.102445 2.165067 -0.004417 20 6 0 -1.450941 2.754574 2.025665 21 1 0 -0.492206 2.380507 2.398936 22 1 0 -1.336335 3.824328 1.827844 23 1 0 -2.191304 2.637700 2.823644 24 7 0 0.986188 0.134537 0.273889 25 8 0 1.118625 2.267596 -0.942763 26 8 0 0.448388 -1.811773 1.676200 27 16 0 1.923573 1.142976 -0.526341 28 16 0 1.459525 -1.295081 0.778966 29 8 0 3.243197 1.357650 0.034115 30 8 0 2.867958 -1.457626 1.082880 31 9 0 2.226933 0.324774 -1.925682 32 9 0 1.257668 -2.201364 -0.586485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4996326 0.2943215 0.2493490 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1864.6707655637 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1864.5982236474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1864.6225250530 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.81D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002852 -0.000670 -0.001874 Ang= -0.40 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 16907628. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 5.39D-15 for 1130 121. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 9.22D-07 for 1816 1809. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 140. Iteration 2 A*A^-1 deviation from orthogonality is 6.72D-15 for 1169 283. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 274. Iteration 2 A^-1*A deviation from orthogonality is 5.53D-16 for 1935 283. Error on total polarization charges = 0.04264 SCF Done: E(RB3LYP) = -1931.62206308 A.U. after 11 cycles NFock= 11 Conv=0.57D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.25 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.003028351 -0.000077499 0.000678643 2 6 -0.000444788 -0.000119870 -0.000407913 3 1 -0.001059490 0.000532909 -0.000525313 4 1 0.000141312 0.000045853 0.000009708 5 1 0.000062358 -0.000114711 0.000191474 6 6 -0.000611218 -0.000002300 -0.000572402 7 1 -0.000089675 0.000108447 -0.000037347 8 1 -0.000122394 -0.000092649 0.000032552 9 1 -0.000270020 0.000117396 0.000084565 10 6 -0.001095159 0.000121951 -0.001945895 11 1 0.000571578 -0.000404333 0.000241407 12 1 -0.000469610 0.000611933 0.001821806 13 1 -0.000131684 0.000010551 0.000027419 14 6 -0.001210775 0.000284232 0.001237826 15 1 -0.001076793 -0.000864687 -0.000781771 16 1 0.000239618 -0.000194929 0.000118213 17 6 0.000532785 0.000856200 -0.000336718 18 1 -0.000046895 -0.000048547 0.000154250 19 1 -0.000576681 -0.000264409 -0.000289196 20 6 0.000202284 0.000232067 0.000418337 21 1 -0.000175557 0.000006473 -0.000210959 22 1 -0.000038880 -0.000277912 -0.000068233 23 1 -0.000008883 -0.000025544 -0.000101369 24 7 -0.001525997 0.000035540 0.000222892 25 8 -0.000916370 0.001300621 0.000125344 26 8 0.000204311 -0.000064668 0.000904882 27 16 0.004931204 0.000746644 0.000579183 28 16 0.004310271 -0.001671039 0.000376646 29 8 -0.001983276 -0.000081697 -0.000702074 30 8 -0.002402618 0.001016258 0.000037435 31 9 -0.000503011 -0.000472589 -0.000627886 32 9 0.000535700 -0.001249693 -0.000655506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931204 RMS 0.001004107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430466 RMS 0.000427404 Search for a local minimum. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.09D-04 DEPred=-3.69D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.0140D+00 7.9373D-01 Trust test= 1.38D+00 RLast= 2.65D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00338 0.00378 0.00388 0.00468 0.00748 Eigenvalues --- 0.00987 0.01060 0.01330 0.01797 0.02063 Eigenvalues --- 0.02404 0.03045 0.03116 0.03279 0.03679 Eigenvalues --- 0.04095 0.04173 0.04568 0.04691 0.04891 Eigenvalues --- 0.05347 0.05451 0.05468 0.05571 0.05674 Eigenvalues --- 0.06015 0.06136 0.06196 0.06232 0.06510 Eigenvalues --- 0.06870 0.06936 0.07245 0.08187 0.08256 Eigenvalues --- 0.09562 0.09903 0.10182 0.11014 0.11218 Eigenvalues --- 0.11534 0.11953 0.13023 0.13172 0.13791 Eigenvalues --- 0.14194 0.14864 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16013 0.16167 0.16220 0.16972 Eigenvalues --- 0.17486 0.18563 0.19581 0.20654 0.22147 Eigenvalues --- 0.23602 0.24799 0.24870 0.25382 0.28891 Eigenvalues --- 0.29526 0.30122 0.32426 0.33223 0.34099 Eigenvalues --- 0.34202 0.34349 0.34556 0.34591 0.34622 Eigenvalues --- 0.34668 0.34696 0.34701 0.34707 0.34715 Eigenvalues --- 0.34915 0.34966 0.38878 0.42583 0.46849 Eigenvalues --- 0.50325 0.82755 0.93121 1.00814 1.05473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.76955505D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78936 -1.00911 0.21975 Iteration 1 RMS(Cart)= 0.01883348 RMS(Int)= 0.00028573 Iteration 2 RMS(Cart)= 0.00022682 RMS(Int)= 0.00010177 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40919 -0.00021 -0.00180 -0.00098 -0.00289 3.40630 R2 3.40705 0.00119 -0.00039 0.00273 0.00234 3.40938 R3 3.41701 -0.00026 -0.00061 -0.00031 -0.00100 3.41601 R4 3.42943 -0.00011 -0.00041 -0.00145 -0.00203 3.42740 R5 2.06277 -0.00032 -0.00104 -0.00058 -0.00175 2.06102 R6 2.06357 -0.00009 0.00004 -0.00009 -0.00005 2.06352 R7 2.06362 -0.00012 0.00042 -0.00051 -0.00009 2.06353 R8 4.54707 0.00083 0.07416 0.04008 0.11419 4.66126 R9 2.06197 0.00003 -0.00022 0.00036 0.00014 2.06211 R10 2.06278 -0.00010 -0.00050 0.00023 -0.00027 2.06251 R11 2.06288 -0.00006 0.00019 -0.00027 -0.00008 2.06280 R12 2.06126 -0.00031 -0.00033 -0.00008 -0.00042 2.06084 R13 2.05491 0.00018 -0.00169 0.00118 -0.00055 2.05436 R14 2.06525 0.00004 0.00183 -0.00095 0.00088 2.06613 R15 4.73129 0.00056 0.05586 0.02976 0.08561 4.81690 R16 2.05905 -0.00004 -0.00146 0.00048 -0.00089 2.05816 R17 2.07090 -0.00006 0.00085 -0.00087 -0.00002 2.07088 R18 2.89246 0.00070 0.00105 -0.00095 -0.00004 2.89242 R19 4.54263 0.00069 0.04017 0.02054 0.06079 4.60342 R20 4.67925 0.00036 0.03286 0.01125 0.04426 4.72351 R21 2.06866 -0.00003 0.00056 -0.00063 -0.00007 2.06859 R22 2.06236 -0.00020 -0.00164 0.00027 -0.00143 2.06093 R23 2.88657 0.00000 -0.00212 0.00130 -0.00082 2.88575 R24 4.56053 0.00010 0.04738 0.01441 0.06175 4.62228 R25 2.06873 -0.00022 -0.00045 0.00009 -0.00036 2.06838 R26 2.06719 -0.00026 -0.00025 -0.00036 -0.00061 2.06659 R27 2.06885 -0.00008 -0.00013 0.00011 -0.00002 2.06883 R28 3.00936 0.00205 -0.00288 0.00301 0.00025 3.00961 R29 3.00161 0.00141 0.00234 0.00159 0.00400 3.00560 R30 2.72941 0.00151 -0.00094 0.00143 0.00060 2.73001 R31 2.73482 0.00082 -0.00250 0.00128 -0.00121 2.73361 R32 2.73952 -0.00209 0.00270 -0.00178 0.00092 2.74044 R33 3.11641 0.00068 0.00000 0.00161 0.00161 3.11802 R34 2.74008 -0.00243 0.00229 -0.00167 0.00062 2.74070 R35 3.12037 0.00075 -0.00793 0.00011 -0.00771 3.11266 A1 1.90527 -0.00009 0.00005 0.00003 0.00002 1.90529 A2 1.90597 -0.00011 0.00191 -0.00116 0.00094 1.90691 A3 1.90308 0.00004 0.00192 -0.00144 0.00036 1.90344 A4 1.87411 0.00002 0.00009 0.00042 0.00047 1.87458 A5 1.89293 -0.00017 0.00063 -0.00131 -0.00049 1.89243 A6 1.98122 0.00030 -0.00458 0.00339 -0.00128 1.97993 A7 1.91838 -0.00023 -0.00162 -0.00128 -0.00298 1.91540 A8 1.90880 -0.00002 0.00103 -0.00022 0.00081 1.90961 A9 1.90581 0.00031 0.00251 0.00101 0.00354 1.90935 A10 1.90569 0.00003 0.00064 -0.00032 0.00029 1.90598 A11 1.91607 -0.00005 -0.00091 -0.00033 -0.00115 1.91491 A12 1.90903 -0.00005 -0.00165 0.00115 -0.00051 1.90852 A13 2.57899 0.00030 -0.00084 -0.00079 -0.00168 2.57731 A14 1.91610 0.00006 0.00062 -0.00030 0.00033 1.91642 A15 1.91047 0.00008 -0.00002 0.00086 0.00084 1.91132 A16 1.90706 0.00041 0.00134 0.00084 0.00218 1.90924 A17 1.91231 -0.00015 -0.00027 -0.00121 -0.00148 1.91083 A18 1.91211 -0.00022 -0.00109 -0.00037 -0.00146 1.91065 A19 1.90572 -0.00018 -0.00059 0.00019 -0.00040 1.90532 A20 1.92382 0.00046 0.00063 0.00165 0.00234 1.92616 A21 1.94817 -0.00091 0.00201 -0.00164 0.00035 1.94851 A22 1.87391 0.00013 0.00153 -0.00106 0.00044 1.87435 A23 1.92592 -0.00013 0.00386 -0.00481 -0.00104 1.92488 A24 1.89641 0.00005 -0.00328 0.00262 -0.00066 1.89575 A25 1.89393 0.00043 -0.00513 0.00352 -0.00149 1.89245 A26 2.73834 0.00164 0.01099 0.01101 0.02195 2.76029 A27 1.88741 -0.00037 0.00014 -0.00262 -0.00259 1.88482 A28 1.82929 0.00025 0.00599 0.00078 0.00671 1.83600 A29 2.00169 -0.00011 -0.00354 -0.00207 -0.00548 1.99622 A30 1.87631 -0.00005 -0.00226 0.00125 -0.00084 1.87548 A31 1.92947 0.00031 0.00031 -0.00108 -0.00101 1.92846 A32 1.93325 -0.00003 -0.00041 0.00393 0.00363 1.93687 A33 2.14310 -0.00003 0.00331 0.00084 0.00422 2.14732 A34 2.60118 0.00042 0.00907 0.00838 0.01733 2.61851 A35 1.05555 0.00005 -0.00806 -0.00375 -0.01164 1.04391 A36 1.92180 -0.00011 0.00402 -0.00367 0.00043 1.92223 A37 1.91597 0.00017 -0.00555 -0.00132 -0.00723 1.90874 A38 1.93552 -0.00004 0.00316 -0.00125 0.00202 1.93755 A39 1.87403 -0.00007 -0.00213 0.00183 -0.00015 1.87388 A40 1.91913 0.00006 -0.00072 0.00211 0.00128 1.92040 A41 1.89619 -0.00002 0.00097 0.00248 0.00356 1.89975 A42 2.74576 0.00001 -0.00443 -0.00419 -0.00922 2.73654 A43 1.93341 -0.00018 -0.00053 0.00059 0.00006 1.93347 A44 1.93421 -0.00013 0.00129 -0.00218 -0.00090 1.93331 A45 1.94798 -0.00003 -0.00091 0.00105 0.00014 1.94812 A46 1.87975 0.00012 -0.00025 0.00001 -0.00024 1.87951 A47 1.88309 0.00013 0.00023 0.00031 0.00054 1.88364 A48 1.88290 0.00010 0.00018 0.00024 0.00042 1.88331 A49 2.44717 -0.00010 -0.00118 0.00029 -0.00099 2.44618 A50 1.66196 0.00016 0.00077 0.00067 0.00139 1.66335 A51 2.15835 -0.00007 -0.00015 -0.00179 -0.00183 2.15653 A52 1.94736 0.00034 -0.00792 0.00130 -0.00686 1.94050 A53 1.22611 -0.00039 -0.01322 -0.00851 -0.02148 1.20463 A54 1.93424 0.00003 0.00669 0.00226 0.00890 1.94313 A55 1.67857 0.00046 0.00444 0.00419 0.00859 1.68716 A56 1.88588 -0.00046 0.00612 -0.00125 0.00487 1.89076 A57 2.02119 0.00036 0.00099 -0.00053 0.00048 2.02167 A58 1.79311 -0.00051 -0.00413 0.00055 -0.00357 1.78954 A59 2.09841 -0.00006 -0.00403 -0.00084 -0.00491 2.09350 A60 1.81748 0.00011 -0.00298 0.00264 -0.00028 1.81720 A61 1.80706 0.00053 0.00282 0.00029 0.00310 1.81016 A62 1.88628 -0.00066 0.00288 -0.00086 0.00193 1.88821 A63 2.04542 -0.00013 -0.00149 -0.00310 -0.00454 2.04088 A64 1.76666 0.00037 0.00321 -0.00152 0.00172 1.76839 A65 2.10446 0.00035 -0.00580 0.00386 -0.00196 2.10249 A66 1.80422 -0.00011 0.00083 0.00128 0.00215 1.80637 A67 1.80343 0.00032 0.00247 0.00010 0.00254 1.80597 A68 1.72844 -0.00084 -0.01249 -0.00950 -0.02198 1.70646 D1 -3.03426 0.00006 -0.00668 -0.00306 -0.00968 -3.04394 D2 -0.94231 -0.00005 -0.00624 -0.00438 -0.01065 -0.95295 D3 1.14609 0.00007 -0.00613 -0.00249 -0.00863 1.13746 D4 1.20476 0.00016 -0.00793 -0.00292 -0.01080 1.19396 D5 -2.98648 0.00005 -0.00750 -0.00424 -0.01176 -2.99824 D6 -0.89809 0.00016 -0.00738 -0.00236 -0.00975 -0.90783 D7 -0.96908 -0.00017 -0.00476 -0.00545 -0.01005 -0.97914 D8 1.12287 -0.00028 -0.00433 -0.00676 -0.01102 1.11185 D9 -3.07193 -0.00016 -0.00421 -0.00488 -0.00900 -3.08093 D10 1.15019 0.00010 0.01017 0.00480 0.01489 1.16508 D11 -3.03327 0.00000 0.01021 0.00365 0.01379 -3.01948 D12 -0.94715 0.00008 0.01030 0.00491 0.01513 -0.93202 D13 -3.06876 -0.00008 0.01256 0.00367 0.01629 -3.05247 D14 -0.96904 -0.00018 0.01260 0.00253 0.01519 -0.95385 D15 1.11708 -0.00010 0.01269 0.00379 0.01653 1.13361 D16 -0.92132 0.00020 0.00745 0.00726 0.01473 -0.90660 D17 1.17840 0.00010 0.00749 0.00612 0.01363 1.19203 D18 -3.01867 0.00017 0.00758 0.00737 0.01497 -3.00370 D19 -2.87688 0.00024 -0.01285 -0.00001 -0.01286 -2.88974 D20 -0.73011 -0.00024 -0.00601 -0.00614 -0.01228 -0.74240 D21 1.34346 -0.00015 -0.01016 -0.00344 -0.01362 1.32983 D22 1.34253 0.00040 -0.01402 0.00035 -0.01367 1.32886 D23 -2.79389 -0.00008 -0.00718 -0.00579 -0.01309 -2.80698 D24 -0.72032 0.00001 -0.01134 -0.00309 -0.01443 -0.73475 D25 -0.74952 0.00041 -0.01207 -0.00038 -0.01259 -0.76211 D26 1.39725 -0.00007 -0.00522 -0.00652 -0.01201 1.38524 D27 -2.81237 0.00002 -0.00938 -0.00382 -0.01335 -2.82572 D28 0.88699 0.00026 0.00571 0.00665 0.01251 0.89950 D29 -1.11067 0.00036 0.00534 0.00600 0.01139 -1.09928 D30 3.04877 0.00030 0.00372 0.00176 0.00540 3.05417 D31 2.95989 0.00008 0.00723 0.00512 0.01246 2.97236 D32 0.96223 0.00018 0.00687 0.00447 0.01134 0.97357 D33 -1.16152 0.00011 0.00524 0.00023 0.00535 -1.15617 D34 -1.24198 0.00018 0.00491 0.00688 0.01191 -1.23006 D35 3.04354 0.00028 0.00455 0.00623 0.01079 3.05433 D36 0.91980 0.00021 0.00292 0.00199 0.00480 0.92460 D37 0.52765 -0.00012 -0.00793 -0.00203 -0.00998 0.51766 D38 -1.56619 0.00002 -0.00860 -0.00077 -0.00934 -1.57554 D39 2.62428 0.00009 -0.00642 -0.00179 -0.00820 2.61608 D40 -0.00691 0.00015 0.01085 0.00471 0.01542 0.00852 D41 -1.56343 -0.00021 0.01329 0.00407 0.01742 -1.54601 D42 -0.19864 0.00007 -0.00907 -0.00237 -0.01150 -0.21014 D43 1.94693 -0.00007 -0.00403 -0.00483 -0.00899 1.93794 D44 -2.26025 0.00017 -0.00890 -0.00231 -0.01131 -2.27156 D45 -0.85904 -0.00011 0.00939 0.00566 0.01500 -0.84404 D46 1.14303 0.00010 0.00327 -0.00297 0.00043 1.14346 D47 -0.36216 -0.00017 0.00918 -0.00127 0.00801 -0.35415 D48 3.10945 0.00019 0.00917 -0.00271 0.00654 3.11600 D49 1.60427 -0.00008 0.01509 -0.00101 0.01412 1.61839 D50 -1.06159 0.00030 0.00745 0.00224 0.00985 -1.05174 D51 -2.56677 0.00003 0.01336 0.00394 0.01742 -2.54935 D52 1.03612 0.00030 0.00037 0.00922 0.00960 1.04572 D53 -1.02350 0.00034 0.00388 0.00999 0.01389 -1.00962 D54 -3.11897 0.00028 0.00425 0.00856 0.01287 -3.10611 D55 -3.10785 -0.00003 -0.00183 0.00338 0.00139 -3.10647 D56 1.11571 0.00001 0.00168 0.00415 0.00567 1.12138 D57 -0.97976 -0.00005 0.00205 0.00271 0.00465 -0.97511 D58 -1.02988 0.00008 -0.00471 0.00676 0.00201 -1.02787 D59 -3.08950 0.00012 -0.00119 0.00753 0.00630 -3.08321 D60 1.09821 0.00006 -0.00082 0.00609 0.00528 1.10349 D61 0.85598 -0.00038 -0.00516 -0.00666 -0.01183 0.84415 D62 -2.48795 -0.00049 -0.00866 -0.01217 -0.02085 -2.50879 D63 -2.91665 0.00014 0.00282 0.00208 0.00491 -2.91174 D64 0.02261 0.00003 -0.00068 -0.00343 -0.00411 0.01850 D65 -0.10378 0.00004 -0.01236 -0.00267 -0.01506 -0.11884 D66 1.81507 -0.00008 -0.00656 -0.00158 -0.00826 1.80681 D67 -1.94370 0.00009 -0.00512 0.00266 -0.00233 -1.94604 D68 -0.02485 -0.00004 0.00069 0.00376 0.00446 -0.02039 D69 -1.27930 -0.00010 -0.04151 -0.01824 -0.05970 -1.33900 D70 2.91483 -0.00003 -0.04196 -0.01416 -0.05607 2.85877 D71 0.83994 -0.00005 -0.04044 -0.01903 -0.05944 0.78050 D72 1.05597 0.00012 -0.00705 0.00254 -0.00466 1.05131 D73 3.14140 0.00007 -0.00687 0.00152 -0.00550 3.13590 D74 -1.04276 0.00009 -0.00638 0.00104 -0.00549 -1.04825 D75 -3.09756 0.00001 -0.00038 -0.00150 -0.00189 -3.09945 D76 -1.01214 -0.00004 -0.00020 -0.00252 -0.00273 -1.01487 D77 1.08689 -0.00002 0.00029 -0.00300 -0.00272 1.08417 D78 -1.05125 -0.00005 -0.00278 0.00335 0.00073 -1.05051 D79 1.03418 -0.00010 -0.00260 0.00233 -0.00011 1.03407 D80 3.13321 -0.00008 -0.00211 0.00185 -0.00009 3.13311 D81 0.75402 0.00006 0.04399 0.01995 0.06385 0.81787 D82 -0.35001 0.00012 0.00230 0.00903 0.01137 -0.33865 D83 2.06253 -0.00011 0.00388 0.00586 0.00975 2.07228 D84 -2.26453 0.00037 0.00516 0.00631 0.01148 -2.25306 D85 3.03441 0.00023 0.00647 0.01537 0.02191 3.05632 D86 -0.83623 0.00000 0.00805 0.01219 0.02029 -0.81594 D87 1.11989 0.00048 0.00933 0.01265 0.02202 1.14191 D88 -0.03541 -0.00003 0.00092 0.00538 0.00633 -0.02908 D89 -2.48394 0.00035 0.00839 0.00377 0.01225 -2.47169 D90 1.85355 -0.00021 0.00402 0.00589 0.01002 1.86356 D91 2.95104 -0.00012 -0.00194 0.00143 -0.00054 2.95050 D92 0.50252 0.00026 0.00553 -0.00019 0.00538 0.50790 D93 -1.44318 -0.00030 0.00116 0.00194 0.00315 -1.44003 D94 0.11819 0.00004 -0.00550 -0.00758 -0.01306 0.10513 D95 -2.25621 0.00008 -0.00995 -0.00438 -0.01428 -2.27049 D96 2.01600 -0.00065 -0.00905 -0.00630 -0.01533 2.00067 D97 1.27689 -0.00022 -0.01344 -0.01276 -0.02602 1.25087 D98 -2.58560 -0.00087 -0.01903 -0.01445 -0.03332 -2.61893 D99 -0.58608 -0.00036 -0.01832 -0.01131 -0.02950 -0.61557 D100 0.03443 0.00003 -0.00081 -0.00515 -0.00602 0.02842 D101 2.45513 -0.00062 -0.00640 -0.00684 -0.01332 2.44181 D102 -1.82853 -0.00010 -0.00570 -0.00369 -0.00949 -1.83802 D103 -0.41794 0.00005 -0.00949 -0.00319 -0.01249 -0.43043 D104 1.53436 -0.00057 -0.00509 -0.00423 -0.00916 1.52520 D105 -2.54241 -0.00007 -0.01010 0.00078 -0.00917 -2.55158 Item Value Threshold Converged? Maximum Force 0.002430 0.000002 NO RMS Force 0.000427 0.000001 NO Maximum Displacement 0.116102 0.000006 NO RMS Displacement 0.018851 0.000004 NO Predicted change in Energy=-1.895672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.234562 -0.577511 -0.010797 2 6 0 0.248046 -2.331534 0.404368 3 1 0 1.219919 -2.605061 0.816865 4 1 0 -0.527106 -2.534903 1.146106 5 1 0 0.051136 -2.918635 -0.495043 6 6 0 -1.425840 -0.105860 -0.535802 7 1 0 -2.115135 -0.180316 0.306869 8 1 0 -1.413204 0.920744 -0.906135 9 1 0 -1.755770 -0.771361 -1.335687 10 6 0 1.346037 -0.286597 -1.406394 11 1 0 1.551541 0.779194 -1.512036 12 1 0 2.275219 -0.841036 -1.301265 13 1 0 0.835921 -0.634839 -2.308569 14 6 0 0.663727 0.383969 1.465988 15 1 0 1.585811 -0.024560 1.877168 16 1 0 -0.136724 0.177915 2.185525 17 6 0 0.806435 1.888090 1.221040 18 1 0 -0.134528 2.299039 0.841611 19 1 0 1.567387 2.059726 0.458877 20 6 0 1.216532 2.614692 2.500033 21 1 0 2.178177 2.242303 2.866881 22 1 0 1.322936 3.687968 2.319219 23 1 0 0.476975 2.479107 3.295779 24 7 0 3.720137 0.075017 0.707149 25 8 0 3.826211 2.241368 -0.461809 26 8 0 3.219512 -1.905414 2.080351 27 16 0 4.642936 1.117143 -0.066698 28 16 0 4.227019 -1.348101 1.204630 29 8 0 5.957399 1.342005 0.503068 30 8 0 5.634444 -1.465740 1.534369 31 9 0 4.959571 0.332218 -1.483060 32 9 0 4.078867 -2.242888 -0.170324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802537 0.000000 3 H 2.401439 1.090646 0.000000 4 H 2.397905 1.091968 1.779162 0.000000 5 H 2.397707 1.091971 1.784793 1.781848 0.000000 6 C 1.804168 2.939292 3.882751 3.088169 3.177235 7 H 2.404112 3.197166 4.154764 2.961458 3.582482 8 H 2.400320 3.880011 4.725819 4.115625 4.129663 9 H 2.398819 3.078507 4.104955 3.283137 2.929569 10 C 1.807677 2.943842 3.214663 3.883143 3.071637 11 H 2.414291 3.879218 4.121521 4.729665 4.118182 12 H 2.428792 3.039769 2.951595 4.088011 3.148485 13 H 2.375853 3.253367 3.714507 4.171675 3.020015 14 C 1.813704 2.945129 3.108860 3.168631 3.889486 15 H 2.386638 3.046455 2.813735 3.361650 4.044538 16 H 2.352096 3.101274 3.385065 2.931241 4.099921 17 C 2.814898 4.334048 4.530201 4.620261 5.159459 18 H 3.022808 4.666878 5.087763 4.859407 5.389363 19 H 2.991995 4.585498 4.691388 5.096057 5.290846 20 C 4.178360 5.458473 5.484422 5.602831 6.398932 21 H 4.473257 5.541603 5.349557 5.753375 6.516297 22 H 4.980748 6.407531 6.470695 6.597195 7.292788 23 H 4.509448 5.617378 5.704887 5.547033 6.609636 24 N 3.618075 4.235396 3.666871 5.004342 4.885569 25 O 4.587966 5.870686 5.649392 6.659544 6.393585 26 O 3.878937 3.438039 2.466633 3.912316 4.206885 27 S 4.723212 5.606276 5.133471 6.444972 6.128263 28 S 4.243911 4.176097 3.282218 4.900370 4.774250 29 O 6.058008 6.789797 6.174262 7.582395 7.350730 30 O 5.686405 5.571336 4.615289 6.265664 6.115778 31 F 5.031985 5.732052 5.282258 6.725810 5.969670 32 F 4.192566 3.874702 3.046193 4.799296 4.096913 6 7 8 9 10 6 C 0.000000 7 H 1.091222 0.000000 8 H 1.091432 1.782252 0.000000 9 H 1.091587 1.782265 1.779069 0.000000 10 C 2.910997 3.863454 3.053088 3.140255 0.000000 11 H 3.255941 4.203997 3.029334 3.656997 1.090551 12 H 3.850228 4.722060 4.106636 4.031738 1.087122 13 H 2.922001 3.969363 3.073309 2.771643 1.093349 14 C 2.934857 3.063339 3.198240 3.877903 3.027505 15 H 3.859932 4.023319 4.199341 4.695350 3.302716 16 H 3.024561 2.751688 3.426304 3.990159 3.913596 17 C 3.470646 3.694534 3.222953 4.491595 3.453091 18 H 3.057498 3.218067 2.566968 4.098342 3.732440 19 H 3.826037 4.312988 3.470513 4.720052 3.005572 20 C 4.857965 4.870528 4.624603 5.917151 4.867691 21 H 5.484621 5.554753 5.374029 6.497668 5.034747 22 H 5.486351 5.552793 5.054394 6.536237 5.447742 23 H 4.998377 4.767090 4.863882 6.082858 5.524021 24 N 5.297048 5.854555 5.446937 5.905513 3.199090 25 O 5.753173 6.461812 5.421526 6.403024 3.665257 26 O 5.626895 5.880447 6.194217 6.140751 4.276431 27 S 6.208529 6.891623 6.117194 6.791187 3.825547 28 S 6.043764 6.510961 6.435457 6.525305 4.030421 29 O 7.595248 8.217163 7.515924 8.206115 5.250052 30 O 7.482145 7.950789 7.830754 7.958306 5.331875 31 F 6.470138 7.315600 6.425844 6.807012 3.666938 32 F 5.916271 6.545806 6.380661 6.129148 3.580964 11 12 13 14 15 11 H 0.000000 12 H 1.786975 0.000000 13 H 1.773715 1.768829 0.000000 14 C 3.132579 3.428591 3.913426 0.000000 15 H 3.483375 3.353261 4.295949 1.089130 0.000000 16 H 4.108982 4.360440 4.669421 1.095861 1.761591 17 C 3.042127 3.995932 4.338684 1.530603 2.167062 18 H 3.269925 4.500985 4.412828 2.166691 3.071002 19 H 2.350428 3.466056 3.931219 2.153842 2.521137 20 C 4.424702 5.245259 5.816096 2.520113 2.736782 21 H 4.659215 5.185542 6.071646 2.776593 2.543442 22 H 4.815781 5.875937 6.351399 3.475482 3.747983 23 H 5.211476 5.948937 6.421388 2.787941 3.083880 24 N 3.181738 2.638308 4.232865 3.164322 2.436023 25 O 2.900872 3.551265 4.541467 4.143385 3.952801 26 O 4.784819 3.668776 5.153493 3.485793 2.499575 27 S 3.429276 3.311300 4.752766 4.326751 3.798436 28 S 4.366216 3.216543 4.934658 3.970570 3.029860 29 O 4.877396 4.645400 6.167881 5.465164 4.781886 30 O 5.566903 4.440210 6.203578 5.304161 4.311142 31 F 3.437338 2.935186 4.315223 5.210935 4.775006 32 F 4.161796 2.548993 4.204118 4.608805 3.915168 16 17 18 19 20 16 H 0.000000 17 C 2.178182 0.000000 18 H 2.511031 1.094649 0.000000 19 H 3.070263 1.090596 1.760759 0.000000 20 C 2.805013 1.527074 2.162258 2.144156 0.000000 21 H 3.175644 2.171621 3.074661 2.490960 1.094538 22 H 3.803808 2.170791 2.497329 2.484311 1.093590 23 H 2.627694 2.182289 2.535606 3.068044 1.094778 24 N 4.131774 3.470011 4.452279 2.938543 3.991544 25 O 5.193367 3.475030 4.170094 2.446005 3.965136 26 O 3.951663 4.577338 5.519192 4.591407 4.961796 27 S 5.366544 4.119631 5.004604 3.259400 4.535527 28 S 4.725794 4.708885 5.697061 4.386692 5.142454 29 O 6.428382 5.229352 6.175929 4.448514 5.299379 30 O 6.035891 5.886936 6.923475 5.488764 6.091008 31 F 6.281285 5.194365 5.934840 4.273443 5.923265 32 F 5.401992 5.450659 6.277405 5.021545 6.238578 21 22 23 24 25 21 H 0.000000 22 H 1.766725 0.000000 23 H 1.770344 1.769369 0.000000 24 N 3.426253 4.625879 4.795701 0.000000 25 O 3.714322 4.011627 5.039183 2.463897 0.000000 26 O 4.348168 5.911005 5.312513 2.461385 4.901679 27 S 3.993357 4.829507 5.524167 1.592615 1.444657 28 S 4.455540 5.919291 5.751805 1.590498 3.977682 29 O 4.547600 5.502744 6.255180 2.579196 2.506352 30 O 5.241274 6.765042 6.727843 2.592836 4.582257 31 F 5.505140 6.240473 6.894933 2.529696 2.443832 32 F 5.740573 6.997717 6.876390 2.504263 4.500817 26 27 28 29 30 26 O 0.000000 27 S 3.971373 0.000000 28 S 1.446566 2.804762 0.000000 29 O 4.530957 1.450176 3.274611 0.000000 30 O 2.514618 3.196527 1.450314 3.008540 0.000000 31 F 4.553317 1.649985 3.253273 2.441319 3.576728 32 F 2.432677 3.408625 1.647146 4.102902 2.435109 31 32 31 F 0.000000 32 F 3.021603 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.507167 -0.481863 -0.416023 2 6 0 -2.514726 -2.230813 0.020162 3 1 0 -1.543238 -2.513125 0.427615 4 1 0 -3.286169 -2.414303 0.770896 5 1 0 -2.727699 -2.825775 -0.870379 6 6 0 -4.165285 0.006945 -0.932483 7 1 0 -4.848191 -0.047663 -0.083117 8 1 0 -4.141445 1.028768 -1.315280 9 1 0 -4.511494 -0.663331 -1.721425 10 6 0 -1.403912 -0.223422 -1.824474 11 1 0 -1.184374 0.838013 -1.944731 12 1 0 -0.481736 -0.789668 -1.720599 13 1 0 -1.926713 -0.575165 -2.717988 14 6 0 -2.051679 0.491027 1.045325 15 1 0 -1.131883 0.074426 1.453516 16 1 0 -2.848649 0.304946 1.774108 17 6 0 -1.889979 1.989941 0.781021 18 1 0 -2.828342 2.409609 0.404709 19 1 0 -1.133358 2.141660 0.010369 20 6 0 -1.458582 2.725899 2.047597 21 1 0 -0.499107 2.344341 2.410687 22 1 0 -1.338679 3.795323 1.852933 23 1 0 -2.193012 2.610323 2.851210 24 7 0 0.993359 0.129773 0.264191 25 8 0 1.119690 2.280277 -0.931704 26 8 0 0.476924 -1.826813 1.665434 27 16 0 1.923940 1.149402 -0.530037 28 16 0 1.484499 -1.294332 0.774473 29 8 0 3.246349 1.362421 0.025723 30 8 0 2.892950 -1.427941 1.093574 31 9 0 2.217159 0.343196 -1.939471 32 9 0 1.311810 -2.203303 -0.588260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4995752 0.2907988 0.2472923 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1860.6542471216 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1860.5821064342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1860.6063769634 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.81D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002830 -0.000845 -0.001805 Ang= -0.40 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17107632. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2382 867. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-09 for 2196 1692. Iteration 2 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1022. Iteration 2 A*A^-1 deviation from orthogonality is 2.90D-15 for 1650 87. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 625. Iteration 2 A^-1*A deviation from orthogonality is 5.19D-16 for 2344 1634. Error on total polarization charges = 0.04264 SCF Done: E(RB3LYP) = -1931.62238177 A.U. after 11 cycles NFock= 11 Conv=0.70D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.23 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001541134 0.000367689 0.000396781 2 6 -0.000092291 -0.000049020 -0.000649116 3 1 -0.000295875 0.000108861 -0.000194623 4 1 0.000145292 0.000087780 0.000036385 5 1 0.000087232 -0.000004904 0.000085657 6 6 -0.000436064 -0.000052030 -0.000525792 7 1 0.000009423 0.000031540 0.000030039 8 1 -0.000048341 -0.000027051 0.000030964 9 1 -0.000098368 0.000089724 0.000016118 10 6 -0.001130199 -0.000344520 -0.002598903 11 1 0.000509303 -0.000310821 0.000332790 12 1 -0.000258749 0.000437525 0.001955197 13 1 -0.000166282 0.000118302 0.000300240 14 6 -0.000993464 0.000383801 0.001325664 15 1 -0.000347303 -0.001067951 -0.000621795 16 1 0.000161350 -0.000232289 -0.000206978 17 6 0.000377957 0.000376572 -0.000274987 18 1 -0.000029488 -0.000096924 0.000249435 19 1 -0.000066055 0.000551656 -0.000426829 20 6 0.000175774 0.000255463 0.000298284 21 1 -0.000098287 -0.000051216 -0.000166548 22 1 -0.000048346 -0.000062613 -0.000024737 23 1 -0.000006393 -0.000063958 -0.000139897 24 7 -0.002046694 -0.000166772 0.000604197 25 8 -0.001448392 0.000588737 0.000390502 26 8 -0.000781182 -0.000170481 0.000919593 27 16 0.005310289 0.000898918 0.000864129 28 16 0.004732925 0.000141986 0.001425632 29 8 -0.002167395 -0.000407919 -0.001147893 30 8 -0.002688299 0.000592961 -0.000267096 31 9 -0.000227017 -0.000122108 -0.000433804 32 9 0.000423805 -0.001800939 -0.001582610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310289 RMS 0.001047477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715802 RMS 0.000437545 Search for a local minimum. Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.19D-04 DEPred=-1.90D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.3349D+00 7.4599D-01 Trust test= 1.68D+00 RLast= 2.49D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00377 0.00378 0.00470 0.00622 Eigenvalues --- 0.00969 0.01026 0.01291 0.01807 0.02060 Eigenvalues --- 0.02384 0.03085 0.03127 0.03281 0.03688 Eigenvalues --- 0.04112 0.04136 0.04551 0.04649 0.04903 Eigenvalues --- 0.05356 0.05421 0.05468 0.05574 0.05672 Eigenvalues --- 0.06073 0.06127 0.06177 0.06238 0.06520 Eigenvalues --- 0.06872 0.06937 0.07250 0.08198 0.08261 Eigenvalues --- 0.09578 0.09841 0.10082 0.11002 0.11272 Eigenvalues --- 0.11550 0.11972 0.12976 0.13156 0.13721 Eigenvalues --- 0.14081 0.14718 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16017 0.16130 0.16211 0.16885 Eigenvalues --- 0.17502 0.18575 0.18886 0.20685 0.22839 Eigenvalues --- 0.23633 0.24779 0.24846 0.25289 0.28841 Eigenvalues --- 0.29533 0.30157 0.32397 0.33203 0.34103 Eigenvalues --- 0.34202 0.34349 0.34555 0.34591 0.34621 Eigenvalues --- 0.34667 0.34693 0.34699 0.34709 0.34715 Eigenvalues --- 0.34960 0.34998 0.40424 0.42551 0.46958 Eigenvalues --- 0.49298 0.83139 0.92917 1.00846 1.05311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.15950894D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95644 -0.94300 -0.23663 0.22318 Iteration 1 RMS(Cart)= 0.02264374 RMS(Int)= 0.00032025 Iteration 2 RMS(Cart)= 0.00030217 RMS(Int)= 0.00012160 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40630 -0.00011 -0.00285 0.00015 -0.00286 3.40344 R2 3.40938 0.00067 0.00426 -0.00093 0.00332 3.41271 R3 3.41601 -0.00020 -0.00138 -0.00050 -0.00198 3.41403 R4 3.42740 0.00032 -0.00072 0.00055 -0.00034 3.42706 R5 2.06102 0.00001 -0.00179 0.00065 -0.00141 2.05961 R6 2.06352 -0.00007 -0.00022 0.00008 -0.00015 2.06338 R7 2.06353 -0.00011 -0.00022 -0.00016 -0.00038 2.06315 R8 4.66126 0.00033 0.09330 0.02546 0.11856 4.77982 R9 2.06211 0.00005 0.00012 0.00020 0.00032 2.06243 R10 2.06251 -0.00005 -0.00038 0.00006 -0.00033 2.06218 R11 2.06280 -0.00005 -0.00012 -0.00013 -0.00025 2.06255 R12 2.06084 -0.00026 -0.00104 0.00034 -0.00069 2.06015 R13 2.05436 0.00040 -0.00013 0.00092 0.00084 2.05521 R14 2.06613 -0.00020 0.00077 -0.00095 -0.00018 2.06595 R15 4.81690 0.00049 0.07071 0.04172 0.11254 4.92944 R16 2.05816 0.00029 -0.00068 0.00043 -0.00016 2.05800 R17 2.07088 -0.00021 -0.00014 -0.00071 -0.00086 2.07002 R18 2.89242 0.00083 0.00164 0.00082 0.00234 2.89476 R19 4.60342 0.00032 0.05033 0.00897 0.05932 4.66274 R20 4.72351 0.00013 0.03275 0.00597 0.03891 4.76242 R21 2.06859 -0.00010 -0.00014 -0.00027 -0.00040 2.06818 R22 2.06093 -0.00007 -0.00142 0.00018 -0.00130 2.05963 R23 2.88575 0.00002 -0.00078 0.00014 -0.00063 2.88512 R24 4.62228 -0.00035 0.04456 0.00354 0.04807 4.67035 R25 2.06838 -0.00011 -0.00062 0.00015 -0.00047 2.06791 R26 2.06659 -0.00004 -0.00080 0.00051 -0.00030 2.06629 R27 2.06883 -0.00012 -0.00019 -0.00023 -0.00042 2.06841 R28 3.00961 0.00210 0.00260 0.00161 0.00431 3.01391 R29 3.00560 0.00095 0.00478 0.00094 0.00579 3.01139 R30 2.73001 0.00129 0.00143 0.00044 0.00197 2.73198 R31 2.73361 0.00108 -0.00014 0.00030 0.00025 2.73386 R32 2.74044 -0.00250 -0.00047 -0.00123 -0.00170 2.73873 R33 3.11802 0.00042 0.00199 0.00013 0.00212 3.12014 R34 2.74070 -0.00272 -0.00094 -0.00112 -0.00206 2.73864 R35 3.11266 0.00190 -0.00395 0.00231 -0.00142 3.11124 A1 1.90529 0.00011 -0.00157 0.00194 0.00025 1.90554 A2 1.90691 -0.00040 0.00025 -0.00669 -0.00627 1.90063 A3 1.90344 -0.00003 0.00032 -0.00063 -0.00032 1.90312 A4 1.87458 0.00000 -0.00082 0.00236 0.00161 1.87620 A5 1.89243 -0.00016 -0.00095 0.00111 0.00037 1.89280 A6 1.97993 0.00048 0.00253 0.00207 0.00436 1.98429 A7 1.91540 0.00014 -0.00416 0.00265 -0.00164 1.91375 A8 1.90961 -0.00009 0.00045 -0.00062 -0.00016 1.90945 A9 1.90935 0.00007 0.00416 -0.00011 0.00411 1.91346 A10 1.90598 -0.00017 0.00027 -0.00214 -0.00181 1.90417 A11 1.91491 -0.00002 -0.00075 -0.00021 -0.00092 1.91399 A12 1.90852 0.00006 0.00003 0.00042 0.00042 1.90894 A13 2.57731 -0.00001 -0.00107 -0.00197 -0.00305 2.57426 A14 1.91642 -0.00012 0.00018 -0.00150 -0.00132 1.91510 A15 1.91132 0.00005 0.00072 0.00047 0.00118 1.91250 A16 1.90924 0.00022 0.00328 -0.00052 0.00276 1.91199 A17 1.91083 -0.00003 -0.00180 0.00007 -0.00172 1.90911 A18 1.91065 -0.00005 -0.00169 0.00062 -0.00107 1.90958 A19 1.90532 -0.00008 -0.00069 0.00087 0.00017 1.90549 A20 1.92616 0.00033 0.00213 0.00052 0.00278 1.92894 A21 1.94851 -0.00090 -0.00189 -0.00469 -0.00668 1.94183 A22 1.87435 -0.00001 0.00126 -0.00080 0.00042 1.87477 A23 1.92488 -0.00010 -0.00369 -0.00041 -0.00422 1.92066 A24 1.89575 0.00011 0.00102 0.00225 0.00324 1.89899 A25 1.89245 0.00060 0.00128 0.00337 0.00490 1.89734 A26 2.76029 0.00159 0.01939 0.01146 0.03072 2.79101 A27 1.88482 -0.00028 -0.00377 -0.00103 -0.00495 1.87987 A28 1.83600 0.00006 0.00608 -0.00151 0.00456 1.84056 A29 1.99622 0.00000 -0.00347 -0.00062 -0.00399 1.99222 A30 1.87548 -0.00008 -0.00120 0.00047 -0.00054 1.87493 A31 1.92846 0.00023 -0.00166 0.00125 -0.00070 1.92777 A32 1.93687 0.00004 0.00429 0.00135 0.00573 1.94261 A33 2.14732 -0.00006 0.00364 -0.00042 0.00337 2.15069 A34 2.61851 0.00032 0.01510 0.00904 0.02405 2.64256 A35 1.04391 0.00012 -0.00917 -0.00192 -0.01095 1.03296 A36 1.92223 -0.00015 0.00055 -0.00093 -0.00024 1.92199 A37 1.90874 0.00012 -0.00514 -0.00008 -0.00564 1.90310 A38 1.93755 0.00014 0.00156 0.00132 0.00300 1.94054 A39 1.87388 0.00001 0.00088 0.00155 0.00255 1.87643 A40 1.92040 0.00001 0.00059 0.00020 0.00068 1.92109 A41 1.89975 -0.00014 0.00147 -0.00208 -0.00044 1.89932 A42 2.73654 -0.00017 -0.00815 -0.00624 -0.01471 2.72183 A43 1.93347 -0.00020 -0.00071 -0.00070 -0.00141 1.93206 A44 1.93331 -0.00003 -0.00088 0.00029 -0.00059 1.93272 A45 1.94812 -0.00008 -0.00015 -0.00029 -0.00045 1.94767 A46 1.87951 0.00010 0.00013 0.00012 0.00024 1.87976 A47 1.88364 0.00015 0.00099 0.00035 0.00134 1.88497 A48 1.88331 0.00008 0.00072 0.00028 0.00099 1.88430 A49 2.44618 0.00011 -0.00115 0.00037 -0.00093 2.44525 A50 1.66335 0.00019 0.00079 0.00086 0.00155 1.66489 A51 2.15653 -0.00032 -0.00088 -0.00154 -0.00224 2.15429 A52 1.94050 0.00075 -0.00329 0.00425 0.00068 1.94118 A53 1.20463 -0.00013 -0.01743 -0.00552 -0.02269 1.18193 A54 1.94313 -0.00002 0.00689 -0.00106 0.00589 1.94902 A55 1.68716 0.00025 0.00842 0.00216 0.01046 1.69762 A56 1.89076 -0.00086 0.00214 -0.00133 0.00076 1.89152 A57 2.02167 0.00052 0.00095 0.00353 0.00446 2.02613 A58 1.78954 0.00004 -0.00345 -0.00004 -0.00342 1.78612 A59 2.09350 0.00024 -0.00374 0.00104 -0.00266 2.09084 A60 1.81720 0.00000 -0.00037 -0.00200 -0.00236 1.81483 A61 1.81016 0.00005 0.00431 -0.00217 0.00215 1.81231 A62 1.88821 -0.00056 0.00012 -0.00082 -0.00070 1.88751 A63 2.04088 -0.00004 -0.00475 0.00253 -0.00220 2.03868 A64 1.76839 0.00049 0.00330 -0.00115 0.00211 1.77050 A65 2.10249 0.00030 -0.00171 0.00087 -0.00096 2.10154 A66 1.80637 -0.00028 0.00096 -0.00103 0.00004 1.80642 A67 1.80597 0.00019 0.00446 -0.00141 0.00307 1.80904 A68 1.70646 -0.00074 -0.01842 -0.00951 -0.02785 1.67861 D1 -3.04394 0.00013 -0.00796 -0.00094 -0.00894 -3.05288 D2 -0.95295 -0.00004 -0.00989 -0.00231 -0.01226 -0.96521 D3 1.13746 0.00002 -0.00708 -0.00225 -0.00934 1.12812 D4 1.19396 0.00030 -0.00627 -0.00108 -0.00745 1.18651 D5 -2.99824 0.00012 -0.00820 -0.00246 -0.01077 -3.00901 D6 -0.90783 0.00019 -0.00539 -0.00239 -0.00785 -0.91568 D7 -0.97914 -0.00001 -0.00980 0.00117 -0.00854 -0.98768 D8 1.11185 -0.00019 -0.01173 -0.00021 -0.01186 1.09998 D9 -3.08093 -0.00012 -0.00892 -0.00014 -0.00895 -3.08987 D10 1.16508 0.00015 0.01275 0.00522 0.01793 1.18301 D11 -3.01948 0.00007 0.01110 0.00467 0.01573 -3.00375 D12 -0.93202 0.00015 0.01268 0.00570 0.01834 -0.91368 D13 -3.05247 -0.00026 0.01178 -0.00036 0.01150 -3.04097 D14 -0.95385 -0.00034 0.01014 -0.00090 0.00930 -0.94455 D15 1.13361 -0.00027 0.01171 0.00013 0.01192 1.14552 D16 -0.90660 0.00022 0.01378 0.00422 0.01797 -0.88863 D17 1.19203 0.00014 0.01213 0.00368 0.01577 1.20779 D18 -3.00370 0.00021 0.01370 0.00471 0.01838 -2.98532 D19 -2.88974 0.00028 -0.00833 -0.00118 -0.00958 -2.89932 D20 -0.74240 -0.00024 -0.01273 -0.00462 -0.01767 -0.76007 D21 1.32983 -0.00003 -0.01148 -0.00370 -0.01528 1.31455 D22 1.32886 0.00037 -0.00619 -0.00120 -0.00737 1.32149 D23 -2.80698 -0.00015 -0.01058 -0.00463 -0.01546 -2.82245 D24 -0.73475 0.00006 -0.00934 -0.00372 -0.01307 -0.74783 D25 -0.76211 0.00028 -0.00599 -0.00546 -0.01161 -0.77372 D26 1.38524 -0.00024 -0.01038 -0.00889 -0.01970 1.36554 D27 -2.82572 -0.00003 -0.00914 -0.00798 -0.01731 -2.84303 D28 0.89950 -0.00008 0.01220 -0.00447 0.00789 0.90739 D29 -1.09928 0.00011 0.01228 -0.00382 0.00854 -1.09075 D30 3.05417 0.00001 0.00472 -0.00406 0.00056 3.05473 D31 2.97236 -0.00006 0.00997 -0.00185 0.00821 2.98056 D32 0.97357 0.00013 0.01006 -0.00120 0.00886 0.98243 D33 -1.15617 0.00003 0.00249 -0.00144 0.00088 -1.15529 D34 -1.23006 0.00013 0.00988 0.00317 0.01323 -1.21683 D35 3.05433 0.00031 0.00997 0.00383 0.01388 3.06821 D36 0.92460 0.00022 0.00240 0.00358 0.00590 0.93050 D37 0.51766 -0.00005 -0.00698 0.00468 -0.00235 0.51531 D38 -1.57554 0.00008 -0.00517 0.00514 -0.00004 -1.57558 D39 2.61608 0.00012 -0.00491 0.00607 0.00111 2.61718 D40 0.00852 0.00006 0.01191 -0.00535 0.00647 0.01499 D41 -1.54601 -0.00018 0.01193 -0.00604 0.00593 -1.54008 D42 -0.21014 0.00011 -0.00803 -0.00069 -0.00883 -0.21897 D43 1.93794 -0.00016 -0.00904 -0.00359 -0.01288 1.92506 D44 -2.27156 0.00028 -0.00923 0.00094 -0.00845 -2.28002 D45 -0.84404 0.00006 0.01184 0.00457 0.01627 -0.82777 D46 1.14346 0.00023 0.00040 0.00115 0.00163 1.14510 D47 -0.35415 -0.00007 0.00523 0.00108 0.00638 -0.34777 D48 3.11600 0.00013 0.00505 -0.00086 0.00427 3.12026 D49 1.61839 -0.00017 0.00988 -0.00094 0.00901 1.62740 D50 -1.05174 0.00027 0.00855 0.00181 0.01052 -1.04122 D51 -2.54935 -0.00004 0.01338 0.00174 0.01526 -2.53409 D52 1.04572 0.00026 0.01193 0.00989 0.02189 1.06761 D53 -1.00962 0.00026 0.01358 0.00860 0.02230 -0.98732 D54 -3.10611 0.00027 0.01411 0.01040 0.02461 -3.08149 D55 -3.10647 0.00007 0.00311 0.00905 0.01200 -3.09447 D56 1.12138 0.00007 0.00476 0.00776 0.01240 1.13379 D57 -0.97511 0.00009 0.00530 0.00955 0.01472 -0.96039 D58 -1.02787 0.00015 0.00329 0.01130 0.01456 -1.01331 D59 -3.08321 0.00015 0.00493 0.01001 0.01496 -3.06824 D60 1.10349 0.00016 0.00547 0.01180 0.01728 1.12077 D61 0.84415 -0.00026 -0.01005 -0.01273 -0.02281 0.82134 D62 -2.50879 -0.00040 -0.01773 -0.01484 -0.03261 -2.54141 D63 -2.91174 0.00017 0.00489 -0.00246 0.00246 -2.90928 D64 0.01850 0.00003 -0.00279 -0.00457 -0.00734 0.01115 D65 -0.11884 0.00010 -0.01153 0.00154 -0.01004 -0.12888 D66 1.80681 -0.00002 -0.00680 -0.00028 -0.00726 1.79954 D67 -1.94604 0.00008 -0.00170 0.00685 0.00528 -1.94076 D68 -0.02039 -0.00003 0.00302 0.00503 0.00806 -0.01233 D69 -1.33900 -0.00002 -0.04831 -0.00181 -0.05006 -1.38907 D70 2.85877 0.00008 -0.04669 -0.00155 -0.04811 2.81066 D71 0.78050 0.00013 -0.04868 -0.00152 -0.05012 0.73038 D72 1.05131 0.00009 -0.00299 0.00318 0.00001 1.05132 D73 3.13590 0.00007 -0.00386 0.00306 -0.00098 3.13492 D74 -1.04825 0.00010 -0.00366 0.00341 -0.00043 -1.04868 D75 -3.09945 0.00001 -0.00083 0.00303 0.00219 -3.09726 D76 -1.01487 -0.00001 -0.00170 0.00291 0.00120 -1.01367 D77 1.08417 0.00001 -0.00150 0.00326 0.00176 1.08593 D78 -1.05051 -0.00005 0.00145 0.00379 0.00542 -1.04510 D79 1.03407 -0.00007 0.00057 0.00367 0.00442 1.03850 D80 3.13311 -0.00005 0.00078 0.00402 0.00498 3.13809 D81 0.81787 0.00001 0.05116 -0.00273 0.04834 0.86621 D82 -0.33865 0.00008 0.01008 0.00923 0.01930 -0.31935 D83 2.07228 0.00006 0.00776 0.01302 0.02073 2.09300 D84 -2.25306 0.00037 0.01122 0.01194 0.02313 -2.22992 D85 3.05632 0.00020 0.01917 0.01149 0.03069 3.08701 D86 -0.81594 0.00017 0.01685 0.01528 0.03212 -0.78382 D87 1.14191 0.00048 0.02031 0.01420 0.03452 1.17644 D88 -0.02908 -0.00004 0.00437 0.00719 0.01152 -0.01756 D89 -2.47169 0.00020 0.01227 0.00397 0.01629 -2.45540 D90 1.86356 -0.00032 0.00682 0.00532 0.01222 1.87578 D91 2.95050 -0.00009 -0.00160 0.00582 0.00412 2.95463 D92 0.50790 0.00015 0.00630 0.00260 0.00889 0.51679 D93 -1.44003 -0.00037 0.00085 0.00395 0.00482 -1.43522 D94 0.10513 -0.00005 -0.01074 -0.00296 -0.01384 0.09129 D95 -2.27049 -0.00014 -0.01074 -0.00810 -0.01890 -2.28938 D96 2.00067 -0.00034 -0.01395 -0.00438 -0.01840 1.98227 D97 1.25087 -0.00001 -0.01985 -0.01210 -0.03173 1.21913 D98 -2.61893 -0.00044 -0.02949 -0.00800 -0.03729 -2.65622 D99 -0.61557 -0.00024 -0.02397 -0.01011 -0.03385 -0.64942 D100 0.02842 0.00004 -0.00411 -0.00700 -0.01116 0.01726 D101 2.44181 -0.00039 -0.01375 -0.00289 -0.01672 2.42509 D102 -1.83802 -0.00020 -0.00824 -0.00501 -0.01327 -1.85129 D103 -0.43043 0.00000 -0.00956 -0.00195 -0.01128 -0.44170 D104 1.52520 -0.00052 -0.00801 -0.00355 -0.01130 1.51390 D105 -2.55158 -0.00023 -0.00739 -0.00372 -0.01090 -2.56248 Item Value Threshold Converged? Maximum Force 0.002716 0.000002 NO RMS Force 0.000438 0.000001 NO Maximum Displacement 0.134677 0.000006 NO RMS Displacement 0.022656 0.000004 NO Predicted change in Energy=-1.569760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.221006 -0.575016 -0.013855 2 6 0 0.224459 -2.329867 0.391331 3 1 0 1.195224 -2.609692 0.800222 4 1 0 -0.548436 -2.531803 1.135698 5 1 0 0.022420 -2.914473 -0.508324 6 6 0 -1.435204 -0.092811 -0.548475 7 1 0 -2.126148 -0.151942 0.294278 8 1 0 -1.413598 0.930087 -0.928027 9 1 0 -1.772376 -0.762480 -1.341651 10 6 0 1.343354 -0.292572 -1.401105 11 1 0 1.552552 0.771497 -1.512891 12 1 0 2.272328 -0.843926 -1.275320 13 1 0 0.842933 -0.650181 -2.304928 14 6 0 0.644299 0.375917 1.471209 15 1 0 1.566329 -0.037334 1.877541 16 1 0 -0.154593 0.165111 2.190409 17 6 0 0.793051 1.881328 1.230061 18 1 0 -0.150963 2.299596 0.867187 19 1 0 1.543170 2.045091 0.456496 20 6 0 1.231387 2.603177 2.501959 21 1 0 2.197236 2.223405 2.848916 22 1 0 1.341791 3.675686 2.319945 23 1 0 0.505681 2.470975 3.310616 24 7 0 3.731795 0.073448 0.699993 25 8 0 3.827163 2.245699 -0.466088 26 8 0 3.250003 -1.900103 2.093315 27 16 0 4.648065 1.119879 -0.080470 28 16 0 4.259612 -1.335784 1.224309 29 8 0 5.968497 1.347116 0.471994 30 8 0 5.662216 -1.417311 1.579703 31 9 0 4.944762 0.336559 -1.503329 32 9 0 4.150135 -2.253136 -0.138445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801024 0.000000 3 H 2.398276 1.089899 0.000000 4 H 2.396357 1.091892 1.777347 0.000000 5 H 2.399374 1.091771 1.783439 1.781887 0.000000 6 C 1.805927 2.939751 3.882374 3.093781 3.176170 7 H 2.404802 3.205952 4.162695 2.976727 3.590556 8 H 2.402702 3.879591 4.724704 4.122153 4.125401 9 H 2.402448 3.073642 4.099569 3.281127 2.923491 10 C 1.806627 2.935187 3.199504 3.876647 3.068597 11 H 2.415206 3.874061 4.112252 4.726623 4.115438 12 H 2.423123 3.029770 2.930179 4.076597 3.152385 13 H 2.375176 3.236305 3.688597 4.161048 3.004671 14 C 1.813523 2.943411 3.109277 3.160699 3.889981 15 H 2.382514 3.043869 2.813425 3.353347 4.044000 16 H 2.355344 3.099238 3.384400 2.922477 4.098577 17 C 2.812150 4.331388 4.529433 4.613482 5.159027 18 H 3.029520 4.668972 5.090954 4.855152 5.395239 19 H 2.972256 4.569846 4.680408 5.077803 5.276441 20 C 4.177452 5.459266 5.483724 5.603790 6.400615 21 H 4.464538 5.537496 5.344156 5.752029 6.511427 22 H 4.977072 6.405829 6.468154 6.596084 7.291779 23 H 4.517876 5.625779 5.708829 5.556007 6.619735 24 N 3.640841 4.262933 3.693708 5.029667 4.913977 25 O 4.600578 5.886463 5.666169 6.673538 6.411336 26 O 3.920567 3.497909 2.529372 3.967898 4.267877 27 S 4.740881 5.629532 5.158238 6.466642 6.152694 28 S 4.292104 4.238456 3.345618 4.955364 4.842321 29 O 6.079827 6.820607 6.208719 7.612945 7.380921 30 O 5.731985 5.640407 4.688643 6.325459 6.197471 31 F 5.036207 5.742894 5.295827 6.735517 5.982366 32 F 4.274302 3.962005 3.120853 4.876234 4.196690 6 7 8 9 10 6 C 0.000000 7 H 1.091390 0.000000 8 H 1.091259 1.781163 0.000000 9 H 1.091454 1.781621 1.778929 0.000000 10 C 2.913292 3.864136 3.052783 3.151527 0.000000 11 H 3.256349 4.201361 3.027418 3.665727 1.090185 12 H 3.852047 4.721130 4.105336 4.046068 1.087569 13 H 2.930137 3.977381 3.079778 2.789329 1.093253 14 C 2.936522 3.056008 3.209109 3.879233 3.030799 15 H 3.859771 4.019234 4.205601 4.694250 3.296116 16 H 3.034465 2.753701 3.448903 3.994133 3.918200 17 C 3.467786 3.678533 3.229785 4.492755 3.457124 18 H 3.062186 3.199941 2.587006 4.109046 3.754659 19 H 3.801487 4.279856 3.450017 4.701982 2.992536 20 C 4.866643 4.872123 4.643273 5.926515 4.861256 21 H 5.486505 5.555187 5.382945 6.498783 5.012178 22 H 5.490091 5.548033 5.067525 6.542373 5.439971 23 H 5.023207 4.785866 4.901435 6.106420 5.526228 24 N 5.318288 5.876300 5.464371 5.929839 3.202066 25 O 5.759160 6.462875 5.423081 6.416432 3.672381 26 O 5.674198 5.932589 6.235997 6.190111 4.293068 27 S 6.220595 6.902748 6.123572 6.808518 3.828865 28 S 6.092509 6.560821 6.477039 6.580099 4.060252 29 O 7.611145 8.234199 7.525244 8.225620 5.252525 30 O 7.527072 7.994504 7.865502 8.014753 5.366826 31 F 6.465298 7.312168 6.411864 6.808376 3.657376 32 F 6.002594 6.632797 6.458442 6.224620 3.649128 11 12 13 14 15 11 H 0.000000 12 H 1.784408 0.000000 13 H 1.775401 1.772230 0.000000 14 C 3.144242 3.417881 3.918105 0.000000 15 H 3.485603 3.330099 4.288582 1.089046 0.000000 16 H 4.122679 4.349641 4.676304 1.095408 1.760807 17 C 3.054890 3.986502 4.348238 1.531842 2.167591 18 H 3.301790 4.510477 4.444246 2.167447 3.071017 19 H 2.345339 3.446342 3.921770 2.150291 2.521190 20 C 4.424616 5.218612 5.817336 2.523451 2.733932 21 H 4.642092 5.140378 6.054234 2.779011 2.540188 22 H 4.813457 5.849677 6.352278 3.477833 3.746019 23 H 5.220190 5.927935 6.433482 2.791397 3.077384 24 N 3.183274 2.621732 4.230687 3.196700 2.467415 25 O 2.905672 3.552204 4.546766 4.168912 3.976961 26 O 4.798282 3.663203 5.167285 3.515249 2.520164 27 S 3.428615 3.305801 4.749774 4.357903 3.830150 28 S 4.388744 3.231000 4.959764 4.007663 3.060467 29 O 4.875621 4.638474 6.162134 5.503520 4.824039 30 O 5.589665 4.468922 6.237334 5.329814 4.332359 31 F 3.419994 2.930434 4.294324 5.229092 4.794152 32 F 4.217220 2.608546 4.266227 4.668382 3.956012 16 17 18 19 20 16 H 0.000000 17 C 2.183048 0.000000 18 H 2.511366 1.094435 0.000000 19 H 3.069720 1.089908 1.761683 0.000000 20 C 2.821732 1.526738 2.162298 2.143033 0.000000 21 H 3.193948 2.170125 3.073612 2.486619 1.094289 22 H 3.818388 2.169950 2.496486 2.484318 1.093432 23 H 2.647231 2.181507 2.535922 3.066556 1.094556 24 N 4.163383 3.490790 4.478783 2.955798 3.987311 25 O 5.219216 3.495071 4.195952 2.471443 3.959186 26 O 3.983191 4.591409 5.541428 4.599675 4.951902 27 S 5.397592 4.142273 5.031943 3.284010 4.532416 28 S 4.761433 4.729364 5.726839 4.404419 5.130102 29 O 6.468564 5.257878 6.205738 4.480059 5.304588 30 O 6.059066 5.891691 6.936578 5.496940 6.053687 31 F 6.298930 5.205232 5.953089 4.281451 5.913463 32 F 5.459136 5.498782 6.343351 5.062111 6.250968 21 22 23 24 25 21 H 0.000000 22 H 1.766555 0.000000 23 H 1.770823 1.769700 0.000000 24 N 3.405152 4.616545 4.792838 0.000000 25 O 3.694105 3.997990 5.034530 2.467289 0.000000 26 O 4.322334 5.897632 5.302777 2.463407 4.906255 27 S 3.975630 4.819294 5.521256 1.594895 1.445701 28 S 4.422734 5.901604 5.738997 1.593560 3.983902 29 O 4.543132 5.499416 6.258050 2.583999 2.504548 30 O 5.183802 6.719572 6.686155 2.592832 4.579336 31 F 5.481891 6.224837 6.887325 2.528862 2.443299 32 F 5.725169 7.005812 6.891682 2.508182 4.522298 26 27 28 29 30 26 O 0.000000 27 S 3.974947 0.000000 28 S 1.446699 2.807779 0.000000 29 O 4.534680 1.449274 3.268672 0.000000 30 O 2.513097 3.197187 1.449224 2.993807 0.000000 31 F 4.561876 1.651105 3.272029 2.443595 3.618824 32 F 2.432205 3.410062 1.646395 4.079324 2.436601 31 32 31 F 0.000000 32 F 3.033292 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.528759 -0.481499 -0.417003 2 6 0 -2.542528 -2.236006 -0.010551 3 1 0 -1.570454 -2.527832 0.386677 4 1 0 -3.308765 -2.427703 0.743346 5 1 0 -2.762907 -2.818559 -0.907228 6 6 0 -4.185151 0.021278 -0.931741 7 1 0 -4.866444 -0.028601 -0.080575 8 1 0 -4.155261 1.043590 -1.312309 9 1 0 -4.540416 -0.644558 -1.720233 10 6 0 -1.419956 -0.214109 -1.818060 11 1 0 -1.198714 0.847162 -1.933202 12 1 0 -0.496555 -0.777086 -1.703199 13 1 0 -1.935854 -0.565913 -2.715437 14 6 0 -2.075384 0.464911 1.062060 15 1 0 -1.153756 0.040284 1.457426 16 1 0 -2.868035 0.264658 1.791115 17 6 0 -1.910583 1.968174 0.817966 18 1 0 -2.853598 2.398121 0.466319 19 1 0 -1.167957 2.121971 0.035181 20 6 0 -1.447665 2.685198 2.083870 21 1 0 -0.482526 2.293459 2.419305 22 1 0 -1.325952 3.756115 1.899704 23 1 0 -2.165055 2.562672 2.901423 24 7 0 0.998396 0.122968 0.253457 25 8 0 1.106952 2.293130 -0.915358 26 8 0 0.508762 -1.843487 1.654059 27 16 0 1.918213 1.157257 -0.538926 28 16 0 1.514732 -1.292504 0.772368 29 8 0 3.248059 1.368121 -0.002789 30 8 0 2.920429 -1.391539 1.110683 31 9 0 2.187595 0.369384 -1.964702 32 9 0 1.377043 -2.209228 -0.588248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4986745 0.2873122 0.2456365 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1856.3327114404 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1856.2609786006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1856.2851743208 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003688 -0.001996 -0.002215 Ang= -0.54 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17424300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 2275 876. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 293. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-12 for 1705 1646. Error on total polarization charges = 0.04263 SCF Done: E(RB3LYP) = -1931.62275632 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.18 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000435248 0.000495226 -0.000172064 2 6 -0.001310525 -0.000492411 -0.000212784 3 1 0.000435429 -0.000199697 0.000071070 4 1 0.000010315 -0.000031216 -0.000002224 5 1 0.000046539 0.000124419 -0.000108049 6 6 -0.000140210 -0.000047616 -0.000060889 7 1 0.000056846 -0.000045619 -0.000005686 8 1 0.000058646 0.000043339 -0.000041074 9 1 0.000097824 0.000030649 -0.000083915 10 6 -0.000219780 -0.000269250 -0.002043884 11 1 0.000224697 -0.000058748 0.000156659 12 1 -0.000550309 0.000335975 0.001494491 13 1 -0.000032713 0.000126848 0.000294699 14 6 -0.000131092 0.000777504 0.000762915 15 1 0.000157755 -0.001108747 -0.000497129 16 1 -0.000073292 -0.000094250 -0.000282013 17 6 0.000326080 -0.000413519 0.000018613 18 1 -0.000022156 -0.000171352 0.000128136 19 1 0.000188712 0.001180195 -0.000861933 20 6 0.000097573 0.000097652 0.000211938 21 1 -0.000004281 -0.000073870 -0.000032052 22 1 -0.000082735 0.000018325 -0.000004756 23 1 -0.000009967 -0.000056963 0.000002097 24 7 -0.001129876 -0.000108362 0.000724150 25 8 -0.001351757 -0.000471844 0.001098733 26 8 -0.001025697 -0.000025803 0.000662975 27 16 0.002825856 0.000732566 -0.000106909 28 16 0.003854654 0.001837038 0.001516508 29 8 -0.001186133 -0.000627860 -0.000634504 30 8 -0.001380017 0.000089614 -0.000268156 31 9 0.000068389 0.000051184 -0.000075186 32 9 0.000636476 -0.001643406 -0.001649778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854654 RMS 0.000796819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056181 RMS 0.000352467 Search for a local minimum. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.75D-04 DEPred=-1.57D-04 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.3349D+00 7.9216D-01 Trust test= 2.39D+00 RLast= 2.64D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00362 0.00378 0.00470 0.00530 Eigenvalues --- 0.00946 0.01031 0.01267 0.01874 0.02102 Eigenvalues --- 0.02479 0.03040 0.03080 0.03389 0.03707 Eigenvalues --- 0.04065 0.04198 0.04537 0.04606 0.04970 Eigenvalues --- 0.05335 0.05392 0.05473 0.05587 0.05701 Eigenvalues --- 0.05996 0.06130 0.06173 0.06352 0.06543 Eigenvalues --- 0.06827 0.07000 0.07406 0.08203 0.08462 Eigenvalues --- 0.09718 0.09839 0.10648 0.11115 0.11254 Eigenvalues --- 0.11642 0.12087 0.12787 0.13034 0.13835 Eigenvalues --- 0.13984 0.14667 0.15988 0.15997 0.16000 Eigenvalues --- 0.16008 0.16024 0.16110 0.16396 0.16810 Eigenvalues --- 0.17546 0.18422 0.19016 0.20977 0.22998 Eigenvalues --- 0.24178 0.24837 0.25138 0.26302 0.29082 Eigenvalues --- 0.29596 0.30291 0.32775 0.33203 0.34118 Eigenvalues --- 0.34217 0.34353 0.34548 0.34606 0.34648 Eigenvalues --- 0.34668 0.34698 0.34702 0.34715 0.34744 Eigenvalues --- 0.34963 0.36472 0.40126 0.42591 0.47335 Eigenvalues --- 0.54072 0.82891 0.93950 1.00795 1.03941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.36903806D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.78260 0.00000 0.00000 0.00374 0.21366 Iteration 1 RMS(Cart)= 0.11907829 RMS(Int)= 0.29155351 Iteration 2 RMS(Cart)= 0.01343237 RMS(Int)= 0.28480447 Iteration 3 RMS(Cart)= 0.01165480 RMS(Int)= 0.27893492 Iteration 4 RMS(Cart)= 0.01027190 RMS(Int)= 0.27372799 Iteration 5 RMS(Cart)= 0.00606212 RMS(Int)= 0.27063185 Iteration 6 RMS(Cart)= 0.00570752 RMS(Int)= 0.26770911 Iteration 7 RMS(Cart)= 0.00539184 RMS(Int)= 0.26494080 Iteration 8 RMS(Cart)= 0.00510476 RMS(Int)= 0.26231201 Iteration 9 RMS(Cart)= 0.00484960 RMS(Int)= 0.25980804 Iteration 10 RMS(Cart)= 0.00462097 RMS(Int)= 0.25741660 Iteration 11 RMS(Cart)= 0.00441439 RMS(Int)= 0.25512740 Iteration 12 RMS(Cart)= 0.00422578 RMS(Int)= 0.25293191 Iteration 13 RMS(Cart)= 0.00405070 RMS(Int)= 0.25082314 Iteration 14 RMS(Cart)= 0.00388091 RMS(Int)= 0.24879074 Iteration 15 RMS(Cart)= 0.00364681 RMS(Int)= 0.49701068 Iteration 16 RMS(Cart)= 0.11505561 RMS(Int)= 0.46950258 Iteration 17 RMS(Cart)= 0.06417633 RMS(Int)= 0.44606076 Iteration 18 RMS(Cart)= 0.04149008 RMS(Int)= 0.42252896 Iteration 19 RMS(Cart)= 0.01105810 RMS(Int)= 0.41241623 Iteration 20 RMS(Cart)= 0.00537301 RMS(Int)= 0.40760446 Iteration 21 RMS(Cart)= 0.00393387 RMS(Int)= 0.40400377 Iteration 22 RMS(Cart)= 0.00339207 RMS(Int)= 0.40080625 Iteration 23 RMS(Cart)= 0.00309855 RMS(Int)= 0.39778907 Iteration 24 RMS(Cart)= 0.00290564 RMS(Int)= 0.39485718 Iteration 25 RMS(Cart)= 0.00276432 RMS(Int)= 0.39195178 Iteration 26 RMS(Cart)= 0.00265387 RMS(Int)= 0.38901961 Iteration 27 RMS(Cart)= 0.00256353 RMS(Int)= 0.38598884 Iteration 28 RMS(Cart)= 0.00248720 RMS(Int)= 0.38271478 Iteration 29 RMS(Cart)= 0.00094490 RMS(Int)= 0.38165788 Iteration 30 RMS(Cart)= 0.00094612 RMS(Int)= 0.38054510 Iteration 31 RMS(Cart)= 0.00094723 RMS(Int)= 0.37933645 Iteration 32 RMS(Cart)= 0.00094795 RMS(Int)= 0.37790902 Iteration 33 RMS(Cart)= 0.00094835 RMS(Int)= 0.37535914 Iteration 34 RMS(Cart)= 0.00094872 RMS(Int)= 0.12559242 New curvilinear step failed, DQL= 6.24D+00 SP=-3.68D-01. ITry= 1 IFail=1 DXMaxC= 2.00D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11894955 RMS(Int)= 0.25502149 Iteration 2 RMS(Cart)= 0.00901056 RMS(Int)= 0.25036736 Iteration 3 RMS(Cart)= 0.00814788 RMS(Int)= 0.24614135 Iteration 4 RMS(Cart)= 0.00744004 RMS(Int)= 0.24226703 Iteration 5 RMS(Cart)= 0.00469471 RMS(Int)= 0.23980907 Iteration 6 RMS(Cart)= 0.00448922 RMS(Int)= 0.23745378 Iteration 7 RMS(Cart)= 0.00430434 RMS(Int)= 0.23519146 Iteration 8 RMS(Cart)= 0.00413709 RMS(Int)= 0.23301376 Iteration 9 RMS(Cart)= 0.00398508 RMS(Int)= 0.23091348 Iteration 10 RMS(Cart)= 0.00383510 RMS(Int)= 0.22888865 Iteration 11 RMS(Cart)= 0.00368935 RMS(Int)= 0.22693603 Iteration 12 RMS(Cart)= 0.00355451 RMS(Int)= 0.22505000 Iteration 13 RMS(Cart)= 0.00343043 RMS(Int)= 0.22322551 Iteration 14 RMS(Cart)= 0.00331058 RMS(Int)= 0.22146008 Iteration 15 RMS(Cart)= 0.00319549 RMS(Int)= 0.21975108 Iteration 16 RMS(Cart)= 0.00308853 RMS(Int)= 0.21809472 Iteration 17 RMS(Cart)= 0.00298521 RMS(Int)= 0.21648882 Iteration 18 RMS(Cart)= 0.00288351 RMS(Int)= 0.21493184 Iteration 19 RMS(Cart)= 0.00278324 RMS(Int)= 0.21342185 Iteration 20 RMS(Cart)= 0.00266999 RMS(Int)= 0.48216063 Iteration 21 RMS(Cart)= 0.10041335 RMS(Int)= 0.46076532 New curvilinear step failed, DQL= 6.20D+00 SP=-1.47D-01. ITry= 2 IFail=1 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11686655 RMS(Int)= 0.21936671 Iteration 2 RMS(Cart)= 0.00415875 RMS(Int)= 0.21714612 Iteration 3 RMS(Cart)= 0.00400675 RMS(Int)= 0.21500365 Iteration 4 RMS(Cart)= 0.00386268 RMS(Int)= 0.21293486 Iteration 5 RMS(Cart)= 0.00372086 RMS(Int)= 0.21093801 Iteration 6 RMS(Cart)= 0.00358982 RMS(Int)= 0.20900783 Iteration 7 RMS(Cart)= 0.00346729 RMS(Int)= 0.20713914 Iteration 8 RMS(Cart)= 0.00335451 RMS(Int)= 0.20532729 Iteration 9 RMS(Cart)= 0.00324355 RMS(Int)= 0.20357078 Iteration 10 RMS(Cart)= 0.00313869 RMS(Int)= 0.20186652 Iteration 11 RMS(Cart)= 0.00304151 RMS(Int)= 0.20021085 Iteration 12 RMS(Cart)= 0.00295119 RMS(Int)= 0.19860052 Iteration 13 RMS(Cart)= 0.00286110 RMS(Int)= 0.19703512 Iteration 14 RMS(Cart)= 0.00277063 RMS(Int)= 0.19551415 Iteration 15 RMS(Cart)= 0.00268468 RMS(Int)= 0.19403525 Iteration 16 RMS(Cart)= 0.00260455 RMS(Int)= 0.19259562 Iteration 17 RMS(Cart)= 0.00252969 RMS(Int)= 0.19119273 Iteration 18 RMS(Cart)= 0.00245959 RMS(Int)= 0.18982429 Iteration 19 RMS(Cart)= 0.00239383 RMS(Int)= 0.18848822 Iteration 20 RMS(Cart)= 0.00233201 RMS(Int)= 0.18718264 Iteration 21 RMS(Cart)= 0.00227300 RMS(Int)= 0.18590613 Iteration 22 RMS(Cart)= 0.00221213 RMS(Int)= 0.18465922 Iteration 23 RMS(Cart)= 0.00215478 RMS(Int)= 0.18344026 Iteration 24 RMS(Cart)= 0.00210065 RMS(Int)= 0.18224776 Iteration 25 RMS(Cart)= 0.00204947 RMS(Int)= 0.18108034 Iteration 26 RMS(Cart)= 0.00200098 RMS(Int)= 0.17993677 Iteration 27 RMS(Cart)= 0.00195495 RMS(Int)= 0.17881590 Iteration 28 RMS(Cart)= 0.00190994 RMS(Int)= 0.17771724 Iteration 29 RMS(Cart)= 0.00186566 RMS(Int)= 0.17664045 Iteration 30 RMS(Cart)= 0.00161661 RMS(Int)= 0.17570405 Iteration 31 RMS(Cart)= 0.00158532 RMS(Int)= 0.46813037 Iteration 32 RMS(Cart)= 0.08490702 RMS(Int)= 0.44662885 Iteration 33 RMS(Cart)= 0.00200406 RMS(Int)= 0.44564600 Iteration 34 RMS(Cart)= 0.00197423 RMS(Int)= 0.44469138 Iteration 35 RMS(Cart)= 0.00194644 RMS(Int)= 0.44376245 Iteration 36 RMS(Cart)= 0.00191380 RMS(Int)= 0.44285823 Iteration 37 RMS(Cart)= 0.00188546 RMS(Int)= 0.44193258 Iteration 38 RMS(Cart)= 0.02645174 RMS(Int)= 0.41472064 Iteration 39 RMS(Cart)= 0.00294733 RMS(Int)= 0.41187020 Iteration 40 RMS(Cart)= 0.00284231 RMS(Int)= 0.40891439 Iteration 41 RMS(Cart)= 0.00273686 RMS(Int)= 0.40567113 Iteration 42 RMS(Cart)= 0.00127046 RMS(Int)= 0.40427835 New curvilinear step failed, DQL= 6.26D+00 SP=-1.53D-02. ITry= 3 IFail=1 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11959934 RMS(Int)= 0.18159099 Iteration 2 RMS(Cart)= 0.00454610 RMS(Int)= 0.17904226 Iteration 3 RMS(Cart)= 0.00426982 RMS(Int)= 0.17663959 Iteration 4 RMS(Cart)= 0.00402616 RMS(Int)= 0.17436568 Iteration 5 RMS(Cart)= 0.00380512 RMS(Int)= 0.17220699 Iteration 6 RMS(Cart)= 0.00360807 RMS(Int)= 0.17015134 Iteration 7 RMS(Cart)= 0.00342621 RMS(Int)= 0.16819005 Iteration 8 RMS(Cart)= 0.00325890 RMS(Int)= 0.16631515 Iteration 9 RMS(Cart)= 0.00250843 RMS(Int)= 0.16486380 Iteration 10 RMS(Cart)= 0.00187893 RMS(Int)= 0.16377171 Iteration 11 RMS(Cart)= 0.00183677 RMS(Int)= 0.16270094 Iteration 12 RMS(Cart)= 0.00179672 RMS(Int)= 0.16165044 Iteration 13 RMS(Cart)= 0.00175826 RMS(Int)= 0.16061946 Iteration 14 RMS(Cart)= 0.00172084 RMS(Int)= 0.15960753 Iteration 15 RMS(Cart)= 0.00168176 RMS(Int)= 0.15861531 Iteration 16 RMS(Cart)= 0.00163828 RMS(Int)= 0.15764448 Iteration 17 RMS(Cart)= 0.00159706 RMS(Int)= 0.15669398 Iteration 18 RMS(Cart)= 0.00155793 RMS(Int)= 0.15576280 Iteration 19 RMS(Cart)= 0.00151852 RMS(Int)= 0.15485099 Iteration 20 RMS(Cart)= 0.00147599 RMS(Int)= 0.15395984 Iteration 21 RMS(Cart)= 0.00143494 RMS(Int)= 0.15308866 Iteration 22 RMS(Cart)= 0.00139618 RMS(Int)= 0.15223640 Iteration 23 RMS(Cart)= 0.00135953 RMS(Int)= 0.15140209 Iteration 24 RMS(Cart)= 0.00132409 RMS(Int)= 0.15058521 Iteration 25 RMS(Cart)= 0.00128940 RMS(Int)= 0.14978550 Iteration 26 RMS(Cart)= 0.00125656 RMS(Int)= 0.14900207 Iteration 27 RMS(Cart)= 0.00122542 RMS(Int)= 0.14823415 Iteration 28 RMS(Cart)= 0.00119586 RMS(Int)= 0.14748097 Iteration 29 RMS(Cart)= 0.00116778 RMS(Int)= 0.14674186 Iteration 30 RMS(Cart)= 0.00114031 RMS(Int)= 0.14601655 Iteration 31 RMS(Cart)= 0.00111280 RMS(Int)= 0.14530515 Iteration 32 RMS(Cart)= 0.00108667 RMS(Int)= 0.14460700 Iteration 33 RMS(Cart)= 0.00106107 RMS(Int)= 0.14392184 Iteration 34 RMS(Cart)= 0.00103595 RMS(Int)= 0.14324939 Iteration 35 RMS(Cart)= 0.00101207 RMS(Int)= 0.14258908 Iteration 36 RMS(Cart)= 0.00098934 RMS(Int)= 0.14194036 Iteration 37 RMS(Cart)= 0.00096770 RMS(Int)= 0.14130272 Iteration 38 RMS(Cart)= 0.00094707 RMS(Int)= 0.14067568 Iteration 39 RMS(Cart)= 0.00092738 RMS(Int)= 0.14005879 Iteration 40 RMS(Cart)= 0.00090859 RMS(Int)= 0.13945162 Iteration 41 RMS(Cart)= 0.00089063 RMS(Int)= 0.13885379 Iteration 42 RMS(Cart)= 0.00087346 RMS(Int)= 0.13826491 Iteration 43 RMS(Cart)= 0.00085702 RMS(Int)= 0.13768464 Iteration 44 RMS(Cart)= 0.00084128 RMS(Int)= 0.13711264 Iteration 45 RMS(Cart)= 0.00082620 RMS(Int)= 0.13654859 Iteration 46 RMS(Cart)= 0.00081175 RMS(Int)= 0.13599221 Iteration 47 RMS(Cart)= 0.00096508 RMS(Int)= 0.13532830 Iteration 48 RMS(Cart)= 0.00094335 RMS(Int)= 0.13467635 Iteration 49 RMS(Cart)= 0.00092259 RMS(Int)= 0.13403591 Iteration 50 RMS(Cart)= 0.00090266 RMS(Int)= 0.13340658 Iteration 51 RMS(Cart)= 0.00088340 RMS(Int)= 0.13278804 Iteration 52 RMS(Cart)= 0.00086442 RMS(Int)= 0.13217997 Iteration 53 RMS(Cart)= 0.00084303 RMS(Int)= 0.45350923 Iteration 54 RMS(Cart)= 0.05599955 RMS(Int)= 0.42267201 Iteration 55 RMS(Cart)= 0.02876211 RMS(Int)= 0.39031501 Iteration 56 RMS(Cart)= 0.00222152 RMS(Int)= 0.38751174 Iteration 57 RMS(Cart)= 0.00217645 RMS(Int)= 0.38441050 Iteration 58 RMS(Cart)= 0.00093441 RMS(Int)= 0.38324024 Iteration 59 RMS(Cart)= 0.00093587 RMS(Int)= 0.38195577 Iteration 60 RMS(Cart)= 0.00093749 RMS(Int)= 0.38037965 Iteration 61 RMS(Cart)= 0.00093835 RMS(Int)= 0.37609416 Iteration 62 RMS(Cart)= 0.00093684 RMS(Int)= 0.09923363 Iteration 63 RMS(Cart)= 0.00092798 RMS(Int)= 0.37542575 Iteration 64 RMS(Cart)= 0.00093844 RMS(Int)= 0.35308939 Iteration 65 RMS(Cart)= 0.00094919 RMS(Int)= 0.11488825 Iteration 66 RMS(Cart)= 0.00091869 RMS(Int)= 0.34750972 Iteration 67 RMS(Cart)= 0.00095349 RMS(Int)= 0.11826847 Iteration 68 RMS(Cart)= 0.00091277 RMS(Int)= 0.33697917 New curvilinear step failed, DQL= 6.27D+00 SP=-3.82D-01. ITry= 4 IFail=1 DXMaxC= 1.40D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12301050 RMS(Int)= 0.14382343 Iteration 2 RMS(Cart)= 0.00453668 RMS(Int)= 0.14102453 Iteration 3 RMS(Cart)= 0.00411226 RMS(Int)= 0.13845823 Iteration 4 RMS(Cart)= 0.00372658 RMS(Int)= 0.13609910 Iteration 5 RMS(Cart)= 0.00339355 RMS(Int)= 0.13391939 Iteration 6 RMS(Cart)= 0.00310987 RMS(Int)= 0.13189347 Iteration 7 RMS(Cart)= 0.00286226 RMS(Int)= 0.13000224 Iteration 8 RMS(Cart)= 0.00264829 RMS(Int)= 0.12822848 Iteration 9 RMS(Cart)= 0.00246344 RMS(Int)= 0.12655744 Iteration 10 RMS(Cart)= 0.00230234 RMS(Int)= 0.12497701 Iteration 11 RMS(Cart)= 0.00216085 RMS(Int)= 0.12347715 Iteration 12 RMS(Cart)= 0.00203573 RMS(Int)= 0.12204944 Iteration 13 RMS(Cart)= 0.00192442 RMS(Int)= 0.12068671 Iteration 14 RMS(Cart)= 0.00182484 RMS(Int)= 0.11938285 Iteration 15 RMS(Cart)= 0.00173532 RMS(Int)= 0.11813258 Iteration 16 RMS(Cart)= 0.00165452 RMS(Int)= 0.11693144 Iteration 17 RMS(Cart)= 0.00158193 RMS(Int)= 0.11577749 Iteration 18 RMS(Cart)= 0.00151589 RMS(Int)= 0.11466691 Iteration 19 RMS(Cart)= 0.00145559 RMS(Int)= 0.11359636 Iteration 20 RMS(Cart)= 0.00140034 RMS(Int)= 0.11256285 Iteration 21 RMS(Cart)= 0.00134957 RMS(Int)= 0.11156375 Iteration 22 RMS(Cart)= 0.00130278 RMS(Int)= 0.11059669 Iteration 23 RMS(Cart)= 0.00125964 RMS(Int)= 0.10965987 Iteration 24 RMS(Cart)= 0.00122040 RMS(Int)= 0.10875356 Iteration 25 RMS(Cart)= 0.00118241 RMS(Int)= 0.10787708 Iteration 26 RMS(Cart)= 0.00114598 RMS(Int)= 0.10702944 Iteration 27 RMS(Cart)= 0.00111209 RMS(Int)= 0.10620872 Iteration 28 RMS(Cart)= 0.00108047 RMS(Int)= 0.10541319 Iteration 29 RMS(Cart)= 0.00105091 RMS(Int)= 0.10464128 Iteration 30 RMS(Cart)= 0.00102322 RMS(Int)= 0.10389158 Iteration 31 RMS(Cart)= 0.00099723 RMS(Int)= 0.10316278 Iteration 32 RMS(Cart)= 0.00097086 RMS(Int)= 0.10245482 Iteration 33 RMS(Cart)= 0.00094117 RMS(Int)= 0.10176850 Iteration 34 RMS(Cart)= 0.00091281 RMS(Int)= 0.10110267 Iteration 35 RMS(Cart)= 0.00088488 RMS(Int)= 0.10045723 Iteration 36 RMS(Cart)= 0.00085821 RMS(Int)= 0.09983130 Iteration 37 RMS(Cart)= 0.00083312 RMS(Int)= 0.09922371 Iteration 38 RMS(Cart)= 0.00080949 RMS(Int)= 0.09863340 Iteration 39 RMS(Cart)= 0.00078719 RMS(Int)= 0.09805936 Iteration 40 RMS(Cart)= 0.00076612 RMS(Int)= 0.09750071 Iteration 41 RMS(Cart)= 0.00074618 RMS(Int)= 0.09695661 Iteration 42 RMS(Cart)= 0.00072729 RMS(Int)= 0.09642629 Iteration 43 RMS(Cart)= 0.00070936 RMS(Int)= 0.09590905 Iteration 44 RMS(Cart)= 0.00069234 RMS(Int)= 0.09540422 Iteration 45 RMS(Cart)= 0.00067614 RMS(Int)= 0.09491121 Iteration 46 RMS(Cart)= 0.00066072 RMS(Int)= 0.09442943 Iteration 47 RMS(Cart)= 0.00064602 RMS(Int)= 0.09395836 Iteration 48 RMS(Cart)= 0.00063200 RMS(Int)= 0.09349752 Iteration 49 RMS(Cart)= 0.00061860 RMS(Int)= 0.09304644 Iteration 50 RMS(Cart)= 0.00060580 RMS(Int)= 0.09260469 Iteration 51 RMS(Cart)= 0.00059355 RMS(Int)= 0.09217187 Iteration 52 RMS(Cart)= 0.00058181 RMS(Int)= 0.09174761 Iteration 53 RMS(Cart)= 0.00057057 RMS(Int)= 0.09133155 Iteration 54 RMS(Cart)= 0.00055978 RMS(Int)= 0.09092335 Iteration 55 RMS(Cart)= 0.00054942 RMS(Int)= 0.09052271 Iteration 56 RMS(Cart)= 0.00053947 RMS(Int)= 0.09012933 Iteration 57 RMS(Cart)= 0.00052990 RMS(Int)= 0.08974292 Iteration 58 RMS(Cart)= 0.00052069 RMS(Int)= 0.08936324 Iteration 59 RMS(Cart)= 0.00051184 RMS(Int)= 0.08899002 Iteration 60 RMS(Cart)= 0.00050330 RMS(Int)= 0.08862304 Iteration 61 RMS(Cart)= 0.00049385 RMS(Int)= 0.08826265 Iteration 62 RMS(Cart)= 0.00048413 RMS(Int)= 0.08790890 Iteration 63 RMS(Cart)= 0.00047480 RMS(Int)= 0.08756154 Iteration 64 RMS(Cart)= 0.00046583 RMS(Int)= 0.08722032 Iteration 65 RMS(Cart)= 0.00045720 RMS(Int)= 0.08688501 Iteration 66 RMS(Cart)= 0.00044889 RMS(Int)= 0.08655540 Iteration 67 RMS(Cart)= 0.00044089 RMS(Int)= 0.08623127 Iteration 68 RMS(Cart)= 0.00043318 RMS(Int)= 0.08591245 Iteration 69 RMS(Cart)= 0.00042574 RMS(Int)= 0.08559873 Iteration 70 RMS(Cart)= 0.00041856 RMS(Int)= 0.08528995 Iteration 71 RMS(Cart)= 0.00041163 RMS(Int)= 0.08498594 Iteration 72 RMS(Cart)= 0.00040494 RMS(Int)= 0.08468653 Iteration 73 RMS(Cart)= 0.00039847 RMS(Int)= 0.08439159 Iteration 74 RMS(Cart)= 0.00039222 RMS(Int)= 0.08410096 Iteration 75 RMS(Cart)= 0.00038616 RMS(Int)= 0.08381451 Iteration 76 RMS(Cart)= 0.00038031 RMS(Int)= 0.08353211 Iteration 77 RMS(Cart)= 0.00037464 RMS(Int)= 0.08325363 Iteration 78 RMS(Cart)= 0.00036914 RMS(Int)= 0.08297895 Iteration 79 RMS(Cart)= 0.00036382 RMS(Int)= 0.08270797 Iteration 80 RMS(Cart)= 0.00035865 RMS(Int)= 0.08244056 Iteration 81 RMS(Cart)= 0.00035364 RMS(Int)= 0.08217663 Iteration 82 RMS(Cart)= 0.00034878 RMS(Int)= 0.08191607 Iteration 83 RMS(Cart)= 0.00034407 RMS(Int)= 0.08165880 Iteration 84 RMS(Cart)= 0.00033948 RMS(Int)= 0.08140471 Iteration 85 RMS(Cart)= 0.00033503 RMS(Int)= 0.08115372 Iteration 86 RMS(Cart)= 0.00033071 RMS(Int)= 0.08090575 Iteration 87 RMS(Cart)= 0.00032650 RMS(Int)= 0.08066072 Iteration 88 RMS(Cart)= 0.00032241 RMS(Int)= 0.08041854 Iteration 89 RMS(Cart)= 0.00031843 RMS(Int)= 0.08017915 Iteration 90 RMS(Cart)= 0.00031456 RMS(Int)= 0.07994246 Iteration 91 RMS(Cart)= 0.00031079 RMS(Int)= 0.07970842 Iteration 92 RMS(Cart)= 0.00030712 RMS(Int)= 0.07947694 Iteration 93 RMS(Cart)= 0.00030355 RMS(Int)= 0.07924797 Iteration 94 RMS(Cart)= 0.00030006 RMS(Int)= 0.07902146 Iteration 95 RMS(Cart)= 0.00029666 RMS(Int)= 0.07879732 Iteration 96 RMS(Cart)= 0.00029335 RMS(Int)= 0.07857552 Iteration 97 RMS(Cart)= 0.00029012 RMS(Int)= 0.07835599 Iteration 98 RMS(Cart)= 0.00028697 RMS(Int)= 0.07813869 Iteration 99 RMS(Cart)= 0.00028390 RMS(Int)= 0.07792355 Iteration100 RMS(Cart)= 0.00028090 RMS(Int)= 0.07771053 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12253786 RMS(Int)= 0.10744569 Iteration 2 RMS(Cart)= 0.03200487 RMS(Int)= 0.08386005 Iteration 3 RMS(Cart)= 0.04326504 RMS(Int)= 0.05446157 Iteration 4 RMS(Cart)= 0.02743839 RMS(Int)= 0.03280388 Iteration 5 RMS(Cart)= 0.02568366 RMS(Int)= 0.01374708 Iteration 6 RMS(Cart)= 0.01445317 RMS(Int)= 0.00746423 Iteration 7 RMS(Cart)= 0.00015949 RMS(Int)= 0.00746169 Iteration 8 RMS(Cart)= 0.00000826 RMS(Int)= 0.00746169 Iteration 9 RMS(Cart)= 0.00000010 RMS(Int)= 0.00746169 ITry= 6 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40344 0.00046 0.00168 -0.03792 -0.02359 3.37985 R2 3.41271 -0.00002 0.00141 0.04496 0.02390 3.43660 R3 3.41403 0.00024 0.00030 -0.02617 -0.01832 3.39571 R4 3.42706 0.00046 0.00216 -0.00705 -0.00779 3.41927 R5 2.05961 0.00108 0.00086 -0.00330 -0.01569 2.04392 R6 2.06338 0.00002 -0.00019 -0.00062 -0.00050 2.06288 R7 2.06315 -0.00002 -0.00019 -0.00487 -0.00262 2.06052 R8 4.77982 0.00066 -0.09249 2.47954 1.13605 5.91587 R9 2.06243 0.00000 -0.00005 0.00467 0.00229 2.06472 R10 2.06218 0.00004 0.00013 -0.00492 -0.00233 2.05985 R11 2.06255 -0.00001 -0.00004 -0.00363 -0.00185 2.06070 R12 2.06015 -0.00005 -0.00046 -0.00886 -0.00489 2.05526 R13 2.05521 0.00036 0.00094 0.01114 0.00974 2.06494 R14 2.06595 -0.00026 -0.00079 -0.00236 -0.00197 2.06398 R15 4.92944 0.00069 -0.07360 2.25005 1.05534 5.98478 R16 2.05800 0.00067 0.00088 0.00308 0.00696 2.06496 R17 2.07002 -0.00012 -0.00022 -0.01281 -0.00662 2.06340 R18 2.89476 0.00025 0.00129 0.03221 0.00977 2.90453 R19 4.66274 0.00017 -0.04779 1.14804 0.52712 5.18986 R20 4.76242 -0.00006 -0.03980 0.75875 0.34619 5.10861 R21 2.06818 -0.00009 -0.00015 -0.00664 -0.00347 2.06472 R22 2.05963 0.00014 0.00102 -0.02076 -0.01147 2.04816 R23 2.88512 0.00014 0.00096 -0.01087 -0.00448 2.88064 R24 4.67035 -0.00070 -0.05605 0.89971 0.39389 5.06424 R25 2.06791 0.00002 -0.00004 -0.00691 -0.00349 2.06441 R26 2.06629 0.00003 -0.00001 -0.00513 -0.00257 2.06372 R27 2.06841 -0.00002 -0.00007 -0.00570 -0.00292 2.06549 R28 3.01391 0.00075 0.00281 0.05718 0.03718 3.05110 R29 3.01139 -0.00004 -0.00163 0.09814 0.05545 3.06684 R30 2.73198 0.00032 0.00079 0.02889 0.02371 2.75569 R31 2.73386 0.00145 0.00222 0.00488 0.00946 2.74332 R32 2.73873 -0.00144 -0.00232 -0.02176 -0.01320 2.72553 R33 3.12014 0.00009 -0.00025 0.03546 0.01748 3.13761 R34 2.73864 -0.00140 -0.00228 -0.02708 -0.01582 2.72282 R35 3.11124 0.00206 0.00861 -0.03634 -0.00041 3.11082 A1 1.90554 -0.00007 -0.00206 0.01067 -0.00610 1.89944 A2 1.90063 -0.00007 -0.00022 -0.09297 -0.03650 1.86413 A3 1.90312 -0.00004 -0.00061 -0.00889 -0.00609 1.89703 A4 1.87620 0.00009 -0.00207 0.03746 0.01849 1.89469 A5 1.89280 0.00013 -0.00076 0.02024 0.02155 1.91435 A6 1.98429 -0.00004 0.00538 0.03455 0.00761 1.99191 A7 1.91375 -0.00025 -0.00014 -0.05833 -0.03454 1.87921 A8 1.90945 0.00013 -0.00086 0.01638 0.00751 1.91695 A9 1.91346 -0.00008 -0.00144 0.06551 0.03295 1.94641 A10 1.90417 0.00006 0.00012 -0.01702 -0.00712 1.89705 A11 1.91399 0.00012 0.00117 -0.01460 -0.00381 1.91019 A12 1.90894 0.00003 0.00115 0.00786 0.00419 1.91313 A13 2.57426 0.00009 0.00195 -0.06202 -0.03317 2.54109 A14 1.91510 -0.00008 -0.00014 -0.01884 -0.00952 1.90558 A15 1.91250 -0.00003 -0.00054 0.01863 0.00865 1.92115 A16 1.91199 -0.00006 0.00002 0.03941 0.01963 1.93163 A17 1.90911 0.00007 0.00031 -0.02486 -0.01211 1.89699 A18 1.90958 0.00008 0.00051 -0.01627 -0.00757 1.90201 A19 1.90549 0.00003 -0.00016 0.00189 0.00055 1.90603 A20 1.92894 0.00015 -0.00145 0.04568 0.02099 1.94994 A21 1.94183 -0.00051 -0.00199 -0.09828 -0.05464 1.88719 A22 1.87477 -0.00003 0.00041 0.00885 0.00551 1.88028 A23 1.92066 -0.00013 -0.00337 -0.07113 -0.05078 1.86987 A24 1.89899 0.00006 0.00248 0.04428 0.02434 1.92333 A25 1.89734 0.00048 0.00415 0.07681 0.05654 1.95388 A26 2.79101 0.00141 -0.01673 0.60285 0.27213 3.06315 A27 1.87987 -0.00004 -0.00002 -0.06589 -0.03847 1.84140 A28 1.84056 -0.00019 -0.00465 0.07159 0.02738 1.86795 A29 1.99222 0.00022 0.00532 -0.06884 -0.02236 1.96986 A30 1.87493 0.00006 0.00047 -0.00766 0.00978 1.88471 A31 1.92777 -0.00006 -0.00059 -0.01115 -0.02673 1.90103 A32 1.94261 0.00000 -0.00089 0.08387 0.04869 1.99130 A33 2.15069 0.00011 -0.00312 0.07598 0.04438 2.19506 A34 2.64256 0.00026 -0.01354 0.47165 0.21276 2.85532 A35 1.03296 0.00000 0.00975 -0.21510 -0.08813 0.94483 A36 1.92199 -0.00011 -0.00106 -0.01051 0.00245 1.92444 A37 1.90310 0.00020 0.00667 -0.08680 -0.06087 1.84223 A38 1.94054 -0.00008 -0.00251 0.04767 0.02647 1.96701 A39 1.87643 -0.00005 0.00139 0.03791 0.02965 1.90608 A40 1.92109 0.00010 -0.00100 0.01330 -0.00073 1.92035 A41 1.89932 -0.00006 -0.00338 -0.00297 0.00206 1.90138 A42 2.72183 -0.00063 0.00735 -0.29523 -0.15786 2.56397 A43 1.93206 -0.00010 -0.00051 -0.02207 -0.01159 1.92047 A44 1.93272 -0.00004 -0.00009 -0.01215 -0.00620 1.92651 A45 1.94767 0.00001 -0.00002 -0.00428 -0.00216 1.94551 A46 1.87976 0.00008 0.00052 0.00426 0.00257 1.88232 A47 1.88497 0.00004 0.00011 0.02035 0.01028 1.89525 A48 1.88430 0.00002 0.00004 0.01581 0.00795 1.89225 A49 2.44525 0.00019 0.00052 -0.01784 -0.01869 2.42656 A50 1.66489 0.00044 -0.00154 0.03574 0.00831 1.67321 A51 2.15429 -0.00064 0.00201 -0.04819 -0.00683 2.14746 A52 1.94118 0.00104 0.00778 0.01828 0.00274 1.94392 A53 1.18193 -0.00008 0.01742 -0.45369 -0.19077 0.99116 A54 1.94902 0.00037 -0.00721 0.18000 0.08123 2.03025 A55 1.69762 0.00018 -0.00520 0.20316 0.08784 1.78546 A56 1.89152 -0.00090 -0.00620 0.01567 -0.00239 1.88913 A57 2.02613 0.00000 -0.00076 0.06644 0.03193 2.05806 A58 1.78612 0.00039 0.00269 -0.05892 -0.02361 1.76251 A59 2.09084 0.00062 0.00403 -0.04318 -0.01607 2.07477 A60 1.81483 0.00021 0.00133 -0.03171 -0.01364 1.80120 A61 1.81231 -0.00024 -0.00030 0.03474 0.01683 1.82913 A62 1.88751 -0.00062 -0.00327 -0.01865 -0.01287 1.87464 A63 2.03868 0.00013 0.00140 -0.03030 -0.00945 2.02923 A64 1.77050 0.00032 0.00028 0.03671 0.01668 1.78718 A65 2.10154 0.00038 0.00257 -0.01528 -0.01241 2.08913 A66 1.80642 -0.00025 -0.00210 0.00238 0.00268 1.80910 A67 1.80904 0.00006 0.00059 0.04779 0.02609 1.83512 A68 1.67861 -0.00055 0.01779 -0.52272 -0.23878 1.43983 D1 -3.05288 -0.00006 0.00765 -0.19125 -0.08923 3.14108 D2 -0.96521 -0.00005 0.00719 -0.23754 -0.11398 -1.07919 D3 1.12812 0.00001 0.00720 -0.17776 -0.08282 1.04529 D4 1.18651 -0.00008 0.01139 -0.18955 -0.08776 1.09875 D5 -3.00901 -0.00008 0.01093 -0.23584 -0.11252 -3.12153 D6 -0.91568 -0.00002 0.01093 -0.17606 -0.08136 -0.99704 D7 -0.98768 0.00004 0.00522 -0.16580 -0.07031 -1.05799 D8 1.09998 0.00004 0.00476 -0.21209 -0.09506 1.00492 D9 -3.08987 0.00010 0.00477 -0.15231 -0.06390 3.12941 D10 1.18301 0.00000 -0.01202 0.32070 0.14581 1.32882 D11 -3.00375 0.00002 -0.01206 0.29003 0.13038 -2.87337 D12 -0.91368 -0.00001 -0.01258 0.32789 0.14894 -0.76474 D13 -3.04097 -0.00007 -0.01451 0.23693 0.10937 -2.93160 D14 -0.94455 -0.00006 -0.01455 0.20626 0.09394 -0.85061 D15 1.14552 -0.00008 -0.01506 0.24413 0.11250 1.25802 D16 -0.88863 0.00001 -0.00970 0.31358 0.14416 -0.74447 D17 1.20779 0.00003 -0.00975 0.28291 0.12873 1.33653 D18 -2.98532 0.00000 -0.01026 0.32077 0.14729 -2.83803 D19 -2.89932 0.00010 0.01365 -0.24655 -0.11408 -3.01340 D20 -0.76007 -0.00031 0.00707 -0.37346 -0.19984 -0.95991 D21 1.31455 -0.00003 0.01123 -0.33086 -0.15961 1.15494 D22 1.32149 0.00017 0.01734 -0.22980 -0.09718 1.22431 D23 -2.82245 -0.00024 0.01076 -0.35671 -0.18294 -3.00539 D24 -0.74783 0.00004 0.01492 -0.31411 -0.14271 -0.89054 D25 -0.77372 -0.00003 0.01641 -0.30237 -0.14284 -0.91656 D26 1.36554 -0.00044 0.00983 -0.42928 -0.22861 1.13693 D27 -2.84303 -0.00016 0.01398 -0.38668 -0.18837 -3.03140 D28 0.90739 0.00002 -0.00584 0.16258 0.08854 0.99593 D29 -1.09075 0.00006 -0.00418 0.16680 0.08235 -1.00840 D30 3.05473 0.00006 -0.00296 0.05304 0.01515 3.06988 D31 2.98056 -0.00001 -0.00908 0.18201 0.09014 3.07070 D32 0.98243 0.00003 -0.00742 0.18623 0.08395 1.06638 D33 -1.15529 0.00004 -0.00620 0.07247 0.01675 -1.13854 D34 -1.21683 0.00017 -0.00881 0.26512 0.13445 -1.08238 D35 3.06821 0.00021 -0.00715 0.26934 0.12826 -3.08671 D36 0.93050 0.00021 -0.00593 0.15558 0.06106 0.99157 D37 0.51531 0.00007 0.00824 -0.04856 -0.01732 0.49800 D38 -1.57558 0.00003 0.00930 -0.02297 -0.00211 -1.57769 D39 2.61718 -0.00012 0.00711 -0.01339 -0.00064 2.61655 D40 0.01499 -0.00005 -0.01153 0.13758 0.04847 0.06346 D41 -1.54008 -0.00006 -0.01494 0.16131 0.07259 -1.46749 D42 -0.21897 0.00007 0.01082 -0.22880 -0.10446 -0.32342 D43 1.92506 -0.00018 0.00541 -0.28771 -0.14426 1.78080 D44 -2.28002 0.00011 0.00892 -0.22927 -0.11196 -2.39198 D45 -0.82777 0.00010 -0.01272 0.39938 0.17967 -0.64810 D46 1.14510 0.00047 -0.00144 0.10014 0.05368 1.19877 D47 -0.34777 0.00012 -0.00889 0.18475 0.08580 -0.26197 D48 3.12026 0.00026 -0.00658 0.14752 0.07124 -3.09169 D49 1.62740 -0.00009 -0.01403 0.23213 0.10336 1.73076 D50 -1.04122 0.00026 -0.00773 0.23862 0.12076 -0.92046 D51 -2.53409 -0.00008 -0.01517 0.32322 0.15289 -2.38120 D52 1.06761 0.00007 -0.00352 0.33853 0.16899 1.23660 D53 -0.98732 0.00008 -0.00864 0.35033 0.16744 -0.81988 D54 -3.08149 0.00007 -0.00715 0.38048 0.18828 -2.89321 D55 -3.09447 0.00013 -0.00013 0.19493 0.08683 -3.00764 D56 1.13379 0.00014 -0.00526 0.20672 0.08527 1.21906 D57 -0.96039 0.00013 -0.00376 0.23687 0.10611 -0.85428 D58 -1.01331 0.00017 -0.00050 0.23218 0.11265 -0.90066 D59 -3.06824 0.00018 -0.00563 0.24397 0.11110 -2.95715 D60 1.12077 0.00017 -0.00414 0.27412 0.13194 1.25270 D61 0.82134 -0.00014 0.01065 -0.45878 -0.21883 0.60251 D62 -2.54141 -0.00031 0.01695 -0.63862 -0.30106 -2.84246 D63 -2.90928 0.00017 -0.00219 0.03809 0.01655 -2.89274 D64 0.01115 0.00000 0.00411 -0.14175 -0.06569 -0.05453 D65 -0.12888 -0.00013 0.01272 -0.25959 -0.12197 -0.25085 D66 1.79954 0.00021 0.00670 -0.13651 -0.06834 1.73120 D67 -1.94076 -0.00033 0.00154 0.03298 0.02078 -1.91997 D68 -0.01233 0.00001 -0.00449 0.15606 0.07441 0.06208 D69 -1.38907 0.00013 0.04716 -0.91010 -0.39872 -1.78778 D70 2.81066 0.00018 0.04377 -0.87099 -0.38404 2.42662 D71 0.73038 0.00012 0.04603 -0.90669 -0.40164 0.32874 D72 1.05132 0.00011 0.00494 0.02242 0.00509 1.05641 D73 3.13492 0.00012 0.00519 0.00559 -0.00304 3.13188 D74 -1.04868 0.00012 0.00517 0.01450 0.00137 -1.04730 D75 -3.09726 -0.00002 0.00128 0.05054 0.02612 -3.07114 D76 -1.01367 -0.00001 0.00153 0.03371 0.01800 -0.99567 D77 1.08593 0.00000 0.00150 0.04262 0.02241 1.10833 D78 -1.04510 -0.00005 0.00042 0.10231 0.06301 -0.98209 D79 1.03850 -0.00005 0.00068 0.08548 0.05489 1.09339 D80 3.13809 -0.00004 0.00065 0.09440 0.05930 -3.08580 D81 0.86621 -0.00004 -0.04982 0.89773 0.38845 1.25466 D82 -0.31935 0.00024 -0.00834 0.38666 0.18567 -0.13368 D83 2.09300 0.00019 -0.00973 0.40756 0.19224 2.28524 D84 -2.22992 0.00015 -0.00876 0.44171 0.21142 -2.01851 D85 3.08701 0.00032 -0.01559 0.59400 0.28330 -2.91287 D86 -0.78382 0.00028 -0.01698 0.61489 0.28987 -0.49396 D87 1.17644 0.00023 -0.01600 0.64904 0.30905 1.48548 D88 -0.01756 0.00002 -0.00625 0.22279 0.10387 0.08631 D89 -2.45540 0.00000 -0.00800 0.30196 0.14711 -2.30829 D90 1.87578 -0.00033 -0.00948 0.23456 0.10940 1.98517 D91 2.95463 0.00000 -0.00155 0.08777 0.03743 2.99206 D92 0.51679 -0.00003 -0.00331 0.16694 0.08067 0.59746 D93 -1.43522 -0.00035 -0.00478 0.09953 0.04296 -1.39226 D94 0.09129 -0.00036 0.00966 -0.28214 -0.13724 -0.04595 D95 -2.28938 0.00003 0.01381 -0.35893 -0.16745 -2.45684 D96 1.98227 -0.00017 0.01091 -0.35587 -0.17012 1.81214 D97 1.21913 -0.00005 0.02284 -0.63179 -0.28163 0.93750 D98 -2.65622 -0.00016 0.02398 -0.72162 -0.32526 -2.98148 D99 -0.64942 -0.00007 0.02450 -0.66695 -0.29667 -0.94609 D100 0.01726 -0.00002 0.00603 -0.21703 -0.10653 -0.08928 D101 2.42509 -0.00013 0.00717 -0.30686 -0.15016 2.27493 D102 -1.85129 -0.00004 0.00770 -0.25219 -0.12157 -1.97287 D103 -0.44170 -0.00010 0.01097 -0.25951 -0.09758 -0.53928 D104 1.51390 -0.00074 0.00690 -0.26631 -0.10484 1.40906 D105 -2.56248 -0.00040 0.00908 -0.25968 -0.10492 -2.66740 Item Value Threshold Converged? Maximum Force 0.002056 0.000002 NO RMS Force 0.000352 0.000001 NO Maximum Displacement 1.254833 0.000006 NO RMS Displacement 0.212341 0.000004 NO Predicted change in Energy=-1.545060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.074205 -0.568100 -0.041687 2 6 0 -0.045350 -2.320635 0.294767 3 1 0 0.917334 -2.651123 0.660655 4 1 0 -0.793918 -2.498905 1.069053 5 1 0 -0.305423 -2.883324 -0.602270 6 6 0 -1.530829 0.021543 -0.660874 7 1 0 -2.228141 0.109116 0.175706 8 1 0 -1.416037 1.001602 -1.123971 9 1 0 -1.940704 -0.675269 -1.392713 10 6 0 1.296815 -0.371226 -1.343771 11 1 0 1.527760 0.676159 -1.524087 12 1 0 2.221594 -0.853289 -1.017524 13 1 0 0.894803 -0.830135 -2.249701 14 6 0 0.486928 0.290825 1.496441 15 1 0 1.417739 -0.163840 1.844193 16 1 0 -0.296410 0.049119 2.217696 17 6 0 0.712626 1.798009 1.296778 18 1 0 -0.234985 2.297185 1.080834 19 1 0 1.364704 1.882567 0.435181 20 6 0 1.387931 2.455538 2.494823 21 1 0 2.367651 2.003836 2.666697 22 1 0 1.538555 3.521095 2.309027 23 1 0 0.789005 2.344520 3.402369 24 7 0 3.872234 0.079302 0.636388 25 8 0 3.851948 2.314325 -0.464238 26 8 0 3.522939 -1.824879 2.186579 27 16 0 4.722143 1.177381 -0.187454 28 16 0 4.556098 -1.181912 1.394988 29 8 0 6.082515 1.425103 0.222691 30 8 0 5.856549 -0.950940 1.970784 31 9 0 4.853707 0.431993 -1.665244 32 9 0 4.814164 -2.239501 0.160159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788540 0.000000 3 H 2.354386 1.081598 0.000000 4 H 2.390688 1.091629 1.765882 0.000000 5 H 2.412184 1.090382 1.773142 1.783178 0.000000 6 C 1.818572 2.933547 3.857859 3.144573 3.153301 7 H 2.409705 3.268401 4.212850 3.107546 3.640987 8 H 2.419943 3.863789 4.687420 4.177313 4.074100 9 H 2.428295 3.024432 4.035926 3.271247 2.859100 10 C 1.796930 2.878613 3.059356 3.836653 3.070444 11 H 2.420437 3.842354 4.026975 4.711220 4.108556 12 H 2.375893 3.002373 2.783808 4.019349 3.267919 13 H 2.370099 3.095125 3.433173 4.080527 2.893123 14 C 1.809401 2.923537 3.088502 3.099326 3.886854 15 H 2.350543 3.032014 2.799597 3.308292 4.043521 16 H 2.371313 3.062094 3.344975 2.838894 4.068355 17 C 2.792408 4.306017 4.499037 4.559057 5.153415 18 H 3.092816 4.688084 5.098053 4.828564 5.447520 19 H 2.810438 4.435637 4.561285 4.925316 5.155516 20 C 4.159585 5.450355 5.446432 5.598195 6.400225 21 H 4.382932 5.490872 5.272217 5.729107 6.458778 22 H 4.938795 6.379013 6.418670 6.574068 7.272722 23 H 4.566816 5.667187 5.699992 5.604353 6.675721 24 N 3.912025 4.606937 4.023338 5.348581 5.269179 25 O 4.770562 6.103104 5.876480 6.863107 6.657203 26 O 4.293999 4.069079 3.130543 4.509814 4.853281 27 S 4.967019 5.932759 5.463817 6.746911 6.475941 28 S 4.746385 4.866261 3.992297 5.519364 5.524331 29 O 6.335814 7.182372 6.594431 7.962380 7.749120 30 O 6.134501 6.286295 5.385435 6.887527 6.951591 31 F 5.145849 5.951417 5.514567 6.925475 6.223975 32 F 5.030063 4.862055 3.950344 5.687175 5.215935 6 7 8 9 10 6 C 0.000000 7 H 1.092602 0.000000 8 H 1.090024 1.773473 0.000000 9 H 1.090474 1.777025 1.777469 0.000000 10 C 2.935334 3.868443 3.048365 3.252133 0.000000 11 H 3.244784 4.161445 2.988636 3.724763 1.087596 12 H 3.869523 4.706396 4.084643 4.182964 1.092721 13 H 3.022155 4.064182 3.156344 2.966229 1.092209 14 C 2.966119 3.024724 3.315575 3.895375 3.026720 15 H 3.873471 4.018804 4.265974 4.692361 3.196990 16 H 3.132206 2.811566 3.650689 4.032802 3.924170 17 C 3.467178 3.571732 3.320466 4.515598 3.466895 18 H 3.145045 3.095088 2.816839 4.226511 3.917338 19 H 3.612320 4.015095 3.307502 4.561737 2.872084 20 C 4.939829 4.894892 4.803315 5.999558 4.767988 21 H 5.495486 5.560243 5.448847 6.497564 4.782412 22 H 5.521620 5.511864 5.182946 6.589203 5.343364 23 H 5.223771 4.950914 5.210891 6.289932 5.491720 24 N 5.556916 6.117817 5.649363 6.202973 3.279755 25 O 5.854042 6.499227 5.469017 6.584418 3.809786 26 O 6.087514 6.392093 6.583480 6.632068 4.419515 27 S 6.376499 7.041272 6.211699 7.019864 3.932954 28 S 6.536479 7.012796 6.839539 7.087765 4.333699 29 O 7.791898 8.414334 7.630277 8.449446 5.346356 30 O 7.902195 8.349145 8.141279 8.496250 5.666879 31 F 6.476073 7.324337 6.318790 6.889436 3.660599 32 F 6.785672 7.423631 7.139267 7.105384 4.257229 11 12 13 14 15 11 H 0.000000 12 H 1.754202 0.000000 13 H 1.787756 1.810849 0.000000 14 C 3.217981 3.261607 3.931475 0.000000 15 H 3.473185 3.051384 4.180596 1.092731 0.000000 16 H 4.209717 4.197777 4.706349 1.091902 1.767247 17 C 3.143290 3.829145 4.417900 1.537012 2.155388 18 H 3.538447 4.512579 4.706274 2.172411 3.061186 19 H 2.306673 3.213957 3.845537 2.104853 2.485138 20 C 4.397429 4.896929 5.792179 2.548441 2.699139 21 H 4.475580 4.664545 5.862734 2.800183 2.505528 22 H 4.773525 5.537844 6.334794 3.492973 3.716102 23 H 5.253490 5.640367 6.483481 2.818061 3.019120 24 N 3.243525 2.515902 4.245195 3.499247 2.746353 25 O 3.034587 3.605268 4.671211 4.388869 4.170795 26 O 4.899487 3.592180 5.251400 3.764286 2.703358 27 S 3.498842 3.326466 4.788686 4.643116 4.104333 28 S 4.598290 3.373146 5.178088 4.328671 3.329798 29 O 4.935377 4.651442 6.173425 5.849753 5.187884 30 O 5.796550 4.706635 6.515060 5.531709 4.509832 31 F 3.337883 2.999918 4.196126 5.393045 4.947428 32 F 4.705126 3.167008 4.811978 5.187791 4.322041 16 17 18 19 20 16 H 0.000000 17 C 2.219203 0.000000 18 H 2.519927 1.092600 0.000000 19 H 3.049294 1.083838 1.774198 0.000000 20 C 2.950366 1.524367 2.158309 2.137981 0.000000 21 H 3.334628 2.158275 3.061818 2.449546 1.092441 22 H 3.928111 2.162367 2.480294 2.495255 1.092072 23 H 2.801864 2.176699 2.537779 3.057619 1.093012 24 N 4.458592 3.656937 4.688900 3.095151 3.907946 25 O 5.434410 3.636358 4.369275 2.679880 3.853228 26 O 4.254440 4.670644 5.686482 4.633630 4.793250 27 S 5.678344 4.320225 5.237903 3.486741 4.466013 28 S 5.073374 4.864345 5.929359 4.527390 4.947522 29 O 6.823787 5.488937 6.434885 4.744699 5.316343 30 O 6.238589 5.871196 6.960540 5.528428 5.643338 31 F 6.461232 5.271444 6.075744 4.323088 5.780355 32 F 5.965669 5.866515 6.850042 5.381994 6.263635 21 22 23 24 25 21 H 0.000000 22 H 1.765617 0.000000 23 H 1.774656 1.772443 0.000000 24 N 3.176437 4.482155 4.721034 0.000000 25 O 3.478835 3.807765 4.932867 2.491409 0.000000 26 O 4.027935 5.703702 5.131902 2.480122 4.926265 27 S 3.791152 4.675537 5.451478 1.614570 1.458249 28 S 4.068849 5.662095 5.536812 1.622901 4.021968 29 O 4.484229 5.421582 6.243150 2.620623 2.497602 30 O 4.624652 6.225639 6.212044 2.603750 4.539792 31 F 5.236113 6.027239 6.772020 2.526894 2.447266 32 F 5.502187 6.966471 6.908479 2.547719 4.696069 26 27 28 29 30 26 O 0.000000 27 S 4.010946 0.000000 28 S 1.451703 2.845691 0.000000 29 O 4.579374 1.442289 3.240487 0.000000 30 O 2.501215 3.236451 1.440854 2.958457 0.000000 31 F 4.658429 1.660354 3.472504 2.461815 4.017324 32 F 2.438351 3.435750 1.646176 3.878394 2.454652 31 32 31 F 0.000000 32 F 3.235821 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.767540 -0.422588 -0.424552 2 6 0 -2.920495 -2.201905 -0.327025 3 1 0 -1.951254 -2.600584 -0.059666 4 1 0 -3.636191 -2.469952 0.452451 5 1 0 -3.238682 -2.628781 -1.278585 6 6 0 -4.382850 0.281637 -0.874047 7 1 0 -5.036892 0.267037 0.001050 8 1 0 -4.262510 1.313852 -1.202992 9 1 0 -4.846558 -0.297775 -1.673040 10 6 0 -1.603066 -0.072940 -1.747694 11 1 0 -1.351417 0.984148 -1.793568 12 1 0 -0.677839 -0.615368 -1.538489 13 1 0 -2.060461 -0.392789 -2.686525 14 6 0 -2.258115 0.205227 1.194172 15 1 0 -1.325071 -0.313194 1.428112 16 1 0 -3.012841 -0.117513 1.914226 17 6 0 -1.999622 1.720346 1.192753 18 1 0 -2.941923 2.264880 1.096177 19 1 0 -1.387066 1.909813 0.318922 20 6 0 -1.249862 2.190394 2.433966 21 1 0 -0.276251 1.698299 2.491852 22 1 0 -1.078159 3.267956 2.389265 23 1 0 -1.807915 1.967205 3.346896 24 7 0 1.075191 0.042760 0.141842 25 8 0 1.065874 2.408956 -0.637998 26 8 0 0.746197 -2.050429 1.430767 27 16 0 1.915731 1.226194 -0.565135 28 16 0 1.758369 -1.325995 0.683675 29 8 0 3.300506 1.385307 -0.194624 30 8 0 3.090707 -1.205199 1.218787 31 9 0 1.955838 0.690739 -2.136266 32 9 0 1.927493 -2.207021 -0.696573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954079 0.2563475 0.2285284 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1817.6129022839 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1817.5444173995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1817.5693141149 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998333 -0.054146 -0.017953 -0.008824 Ang= -6.62 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 19172352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 2374 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 7.72D-07 for 2379 2329. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 452. Iteration 2 A*A^-1 deviation from orthogonality is 4.27D-15 for 1526 552. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 342. Iteration 2 A^-1*A deviation from orthogonality is 3.84D-16 for 1220 283. Error on total polarization charges = 0.04232 SCF Done: E(RB3LYP) = -1931.61815948 A.U. after 13 cycles NFock= 13 Conv=0.93D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.62 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.012356859 0.001507131 -0.006184639 2 6 -0.004557778 -0.003307240 0.003656393 3 1 0.006526105 -0.003735140 0.002916102 4 1 -0.000802687 -0.000079994 -0.000441877 5 1 -0.000259017 0.001492876 -0.001126486 6 6 0.002178382 0.001344385 0.004502976 7 1 0.000187289 -0.000796625 -0.000181870 8 1 0.000796886 0.000784635 -0.000382503 9 1 0.001865098 -0.001007299 -0.000640216 10 6 0.006962708 0.001497836 0.003785478 11 1 -0.002562701 0.002473005 -0.001500150 12 1 -0.002342343 -0.002103699 -0.003329842 13 1 0.001987959 -0.000316501 0.000263104 14 6 0.006822584 0.002188247 -0.000666144 15 1 0.000233184 -0.001967151 0.001359968 16 1 -0.001028920 0.000999009 0.000571976 17 6 -0.002416673 -0.005737028 0.001911258 18 1 -0.000089765 -0.000149424 -0.002296040 19 1 0.001987851 0.008028079 -0.004602404 20 6 0.000606584 -0.002284855 -0.001320205 21 1 0.000935734 -0.000096160 0.001309120 22 1 -0.000064895 0.000817265 0.000510549 23 1 -0.000002073 0.000254508 0.000941663 24 7 0.008864988 -0.001998527 0.003077782 25 8 0.003687765 -0.011153006 0.003514355 26 8 0.001270156 0.001899827 -0.004191796 27 16 -0.020348541 0.001819802 -0.002749698 28 16 -0.018023519 0.010761569 -0.004307315 29 8 0.007340108 -0.002832947 0.001387437 30 8 0.008316865 -0.000560805 0.000908467 31 9 0.002164891 0.001389213 0.003546387 32 9 0.002120631 0.000869013 -0.000241830 ------------------------------------------------------------------- Cartesian Forces: Max 0.020348541 RMS 0.004522756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012186995 RMS 0.002104871 Search for a local minimum. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 4.60D-03 DEPred=-1.55D-03 R=-2.98D+00 Trust test=-2.98D+00 RLast= 2.40D+00 DXMaxT set to 3.97D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82500. Iteration 1 RMS(Cart)= 0.13589450 RMS(Int)= 0.07536637 Iteration 2 RMS(Cart)= 0.04075617 RMS(Int)= 0.04704986 Iteration 3 RMS(Cart)= 0.02658994 RMS(Int)= 0.02527506 Iteration 4 RMS(Cart)= 0.02466794 RMS(Int)= 0.00491825 Iteration 5 RMS(Cart)= 0.00573258 RMS(Int)= 0.00108601 Iteration 6 RMS(Cart)= 0.00001162 RMS(Int)= 0.00108596 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00108596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37985 0.00523 0.01946 0.00000 0.02055 3.40040 R2 3.43660 -0.00548 -0.01971 0.00000 -0.01971 3.41689 R3 3.39571 0.00320 0.01512 0.00000 0.01611 3.41182 R4 3.41927 0.00089 0.00643 0.00000 0.00764 3.42691 R5 2.04392 0.00648 0.01294 0.00000 0.01508 2.05900 R6 2.06288 0.00025 0.00041 0.00000 0.00041 2.06329 R7 2.06052 0.00021 0.00217 0.00000 0.00217 2.06269 R8 5.91587 -0.00111 -0.93723 0.00000 -0.93566 4.98021 R9 2.06472 -0.00031 -0.00189 0.00000 -0.00189 2.06283 R10 2.05985 0.00093 0.00192 0.00000 0.00192 2.06177 R11 2.06070 0.00037 0.00153 0.00000 0.00153 2.06222 R12 2.05526 0.00208 0.00404 0.00000 0.00404 2.05929 R13 2.06494 -0.00228 -0.00803 0.00000 -0.00825 2.05670 R14 2.06398 -0.00082 0.00163 0.00000 0.00163 2.06560 R15 5.98478 -0.00019 -0.87065 0.00000 -0.87128 5.11350 R16 2.06496 -0.00124 -0.00574 0.00000 -0.00633 2.05863 R17 2.06340 0.00090 0.00547 0.00000 0.00547 2.06886 R18 2.90453 -0.00165 -0.00806 0.00000 -0.00687 2.89767 R19 5.18986 -0.00283 -0.43487 0.00000 -0.43508 4.75477 R20 5.10861 -0.00161 -0.28560 0.00000 -0.28663 4.82198 R21 2.06472 0.00046 0.00286 0.00000 0.00286 2.06758 R22 2.04816 0.00355 0.00946 0.00000 0.00972 2.05788 R23 2.88064 0.00122 0.00370 0.00000 0.00370 2.88433 R24 5.06424 -0.00192 -0.32496 0.00000 -0.32502 4.73922 R25 2.06441 0.00108 0.00288 0.00000 0.00288 2.06730 R26 2.06372 0.00070 0.00212 0.00000 0.00212 2.06584 R27 2.06549 0.00076 0.00241 0.00000 0.00241 2.06790 R28 3.05110 -0.01082 -0.03067 0.00000 -0.03147 3.01962 R29 3.06684 -0.01219 -0.04574 0.00000 -0.04682 3.02002 R30 2.75569 -0.00980 -0.01956 0.00000 -0.02082 2.73487 R31 2.74332 -0.00218 -0.00780 0.00000 -0.00854 2.73478 R32 2.72553 0.00682 0.01089 0.00000 0.01089 2.73642 R33 3.13761 -0.00360 -0.01442 0.00000 -0.01442 3.12319 R34 2.72282 0.00779 0.01305 0.00000 0.01305 2.73587 R35 3.11082 0.00064 0.00034 0.00000 -0.00134 3.10948 A1 1.89944 0.00017 0.00503 0.00000 0.00635 1.90580 A2 1.86413 0.00168 0.03011 0.00000 0.02872 1.89286 A3 1.89703 -0.00045 0.00502 0.00000 0.00524 1.90227 A4 1.89469 0.00032 -0.01525 0.00000 -0.01558 1.87911 A5 1.91435 0.00076 -0.01778 0.00000 -0.01962 1.89473 A6 1.99191 -0.00238 -0.00628 0.00000 -0.00408 1.98783 A7 1.87921 -0.00040 0.02850 0.00000 0.02931 1.90852 A8 1.91695 0.00036 -0.00619 0.00000 -0.00621 1.91074 A9 1.94641 -0.00186 -0.02718 0.00000 -0.02746 1.91895 A10 1.89705 0.00105 0.00587 0.00000 0.00569 1.90274 A11 1.91019 0.00060 0.00314 0.00000 0.00278 1.91296 A12 1.91313 0.00031 -0.00346 0.00000 -0.00332 1.90981 A13 2.54109 -0.00173 0.02736 0.00000 0.02778 2.56888 A14 1.90558 0.00038 0.00786 0.00000 0.00785 1.91343 A15 1.92115 -0.00043 -0.00714 0.00000 -0.00712 1.91403 A16 1.93163 -0.00295 -0.01620 0.00000 -0.01618 1.91544 A17 1.89699 0.00070 0.00999 0.00000 0.00999 1.90699 A18 1.90201 0.00120 0.00624 0.00000 0.00624 1.90825 A19 1.90603 0.00118 -0.00045 0.00000 -0.00042 1.90562 A20 1.94994 -0.00204 -0.01732 0.00000 -0.01752 1.93242 A21 1.88719 0.00172 0.04508 0.00000 0.04586 1.93305 A22 1.88028 0.00114 -0.00454 0.00000 -0.00447 1.87581 A23 1.86987 0.00123 0.04190 0.00000 0.04357 1.91344 A24 1.92333 -0.00038 -0.02008 0.00000 -0.02003 1.90330 A25 1.95388 -0.00172 -0.04665 0.00000 -0.04881 1.90508 A26 3.06315 -0.00161 -0.22451 0.00000 -0.22362 2.83953 A27 1.84140 0.00108 0.03173 0.00000 0.03268 1.87408 A28 1.86795 -0.00078 -0.02259 0.00000 -0.02217 1.84577 A29 1.96986 0.00041 0.01845 0.00000 0.01762 1.98748 A30 1.88471 0.00067 -0.00807 0.00000 -0.00987 1.87485 A31 1.90103 -0.00205 0.02206 0.00000 0.02481 1.92584 A32 1.99130 0.00075 -0.04017 0.00000 -0.04128 1.95002 A33 2.19506 0.00163 -0.03661 0.00000 -0.03797 2.15709 A34 2.85532 0.00007 -0.17553 0.00000 -0.17449 2.68084 A35 0.94483 -0.00154 0.07271 0.00000 0.07143 1.01626 A36 1.92444 0.00158 -0.00203 0.00000 -0.00315 1.92129 A37 1.84223 0.00078 0.05022 0.00000 0.05419 1.89642 A38 1.96701 -0.00361 -0.02184 0.00000 -0.02298 1.94404 A39 1.90608 -0.00091 -0.02447 0.00000 -0.02572 1.88037 A40 1.92035 0.00148 0.00060 0.00000 0.00161 1.92196 A41 1.90138 0.00066 -0.00170 0.00000 -0.00307 1.89831 A42 2.56397 -0.00264 0.13024 0.00000 0.13377 2.69774 A43 1.92047 0.00143 0.00956 0.00000 0.00957 1.93004 A44 1.92651 0.00039 0.00512 0.00000 0.00512 1.93164 A45 1.94551 0.00038 0.00178 0.00000 0.00178 1.94730 A46 1.88232 -0.00057 -0.00212 0.00000 -0.00211 1.88022 A47 1.89525 -0.00102 -0.00848 0.00000 -0.00848 1.88677 A48 1.89225 -0.00069 -0.00656 0.00000 -0.00656 1.88569 A49 2.42656 0.00162 0.01542 0.00000 0.01716 2.44372 A50 1.67321 0.00140 -0.00686 0.00000 -0.00593 1.66728 A51 2.14746 -0.00305 0.00563 0.00000 0.00343 2.15089 A52 1.94392 0.00080 -0.00226 0.00000 -0.00036 1.94356 A53 0.99116 0.00124 0.15739 0.00000 0.15492 1.14608 A54 2.03025 0.00081 -0.06701 0.00000 -0.06657 1.96367 A55 1.78546 -0.00145 -0.07247 0.00000 -0.07144 1.71402 A56 1.88913 0.00023 0.00197 0.00000 0.00250 1.89163 A57 2.05806 -0.00409 -0.02634 0.00000 -0.02623 2.03184 A58 1.76251 0.00164 0.01948 0.00000 0.01901 1.78151 A59 2.07477 0.00363 0.01326 0.00000 0.01308 2.08785 A60 1.80120 0.00142 0.01125 0.00000 0.01111 1.81230 A61 1.82913 -0.00254 -0.01388 0.00000 -0.01384 1.81529 A62 1.87464 0.00157 0.01062 0.00000 0.01099 1.88563 A63 2.02923 -0.00022 0.00780 0.00000 0.00707 2.03630 A64 1.78718 -0.00046 -0.01376 0.00000 -0.01342 1.77376 A65 2.08913 0.00017 0.01024 0.00000 0.01118 2.10031 A66 1.80910 0.00086 -0.00221 0.00000 -0.00313 1.80597 A67 1.83512 -0.00216 -0.02152 0.00000 -0.02156 1.81356 A68 1.43983 -0.00010 0.19699 0.00000 0.19670 1.63652 D1 3.14108 -0.00070 0.07361 0.00000 0.07377 -3.06833 D2 -1.07919 0.00051 0.09403 0.00000 0.09440 -0.98480 D3 1.04529 -0.00008 0.06833 0.00000 0.06849 1.11379 D4 1.09875 -0.00207 0.07240 0.00000 0.07307 1.17182 D5 -3.12153 -0.00085 0.09283 0.00000 0.09369 -3.02784 D6 -0.99704 -0.00144 0.06712 0.00000 0.06779 -0.92925 D7 -1.05799 0.00005 0.05800 0.00000 0.05684 -1.00114 D8 1.00492 0.00127 0.07843 0.00000 0.07746 1.08238 D9 3.12941 0.00068 0.05272 0.00000 0.05156 -3.10221 D10 1.32882 -0.00137 -0.12029 0.00000 -0.11994 1.20888 D11 -2.87337 -0.00054 -0.10756 0.00000 -0.10720 -2.98057 D12 -0.76474 -0.00127 -0.12287 0.00000 -0.12253 -0.88728 D13 -2.93160 0.00089 -0.09023 0.00000 -0.09097 -3.02258 D14 -0.85061 0.00172 -0.07750 0.00000 -0.07824 -0.92885 D15 1.25802 0.00099 -0.09281 0.00000 -0.09357 1.16445 D16 -0.74447 -0.00137 -0.11893 0.00000 -0.11854 -0.86300 D17 1.33653 -0.00055 -0.10620 0.00000 -0.10580 1.23073 D18 -2.83803 -0.00127 -0.12152 0.00000 -0.12113 -2.95916 D19 -3.01340 -0.00080 0.09411 0.00000 0.09477 -2.91863 D20 -0.95991 0.00059 0.16487 0.00000 0.16772 -0.79219 D21 1.15494 0.00017 0.13168 0.00000 0.13250 1.28744 D22 1.22431 -0.00206 0.08017 0.00000 0.08015 1.30446 D23 -3.00539 -0.00067 0.15093 0.00000 0.15311 -2.85228 D24 -0.89054 -0.00109 0.11774 0.00000 0.11788 -0.77265 D25 -0.91656 -0.00165 0.11784 0.00000 0.11916 -0.79740 D26 1.13693 -0.00025 0.18860 0.00000 0.19212 1.32905 D27 -3.03140 -0.00067 0.15541 0.00000 0.15689 -2.87451 D28 0.99593 0.00008 -0.07304 0.00000 -0.07486 0.92107 D29 -1.00840 -0.00083 -0.06794 0.00000 -0.06843 -1.07683 D30 3.06988 -0.00150 -0.01250 0.00000 -0.01132 3.05855 D31 3.07070 0.00047 -0.07437 0.00000 -0.07553 2.99518 D32 1.06638 -0.00045 -0.06926 0.00000 -0.06910 0.99728 D33 -1.13854 -0.00111 -0.01382 0.00000 -0.01198 -1.15052 D34 -1.08238 -0.00022 -0.11092 0.00000 -0.11256 -1.19494 D35 -3.08671 -0.00113 -0.10582 0.00000 -0.10613 3.09035 D36 0.99157 -0.00180 -0.05038 0.00000 -0.04902 0.94255 D37 0.49800 0.00052 0.01429 0.00000 0.01452 0.51252 D38 -1.57769 -0.00026 0.00174 0.00000 0.00174 -1.57595 D39 2.61655 -0.00163 0.00052 0.00000 0.00070 2.61725 D40 0.06346 -0.00062 -0.03999 0.00000 -0.03874 0.02472 D41 -1.46749 0.00117 -0.05989 0.00000 -0.06074 -1.52823 D42 -0.32342 0.00064 0.08618 0.00000 0.08694 -0.23648 D43 1.78080 -0.00015 0.11901 0.00000 0.12026 1.90106 D44 -2.39198 -0.00084 0.09237 0.00000 0.09360 -2.29837 D45 -0.64810 0.00001 -0.14822 0.00000 -0.14808 -0.79618 D46 1.19877 0.00079 -0.04428 0.00000 -0.04503 1.15374 D47 -0.26197 0.00082 -0.07079 0.00000 -0.07137 -0.33334 D48 -3.09169 0.00072 -0.05877 0.00000 -0.05939 3.13211 D49 1.73076 0.00075 -0.08527 0.00000 -0.08573 1.64503 D50 -0.92046 0.00078 -0.09963 0.00000 -0.10105 -1.02151 D51 -2.38120 0.00081 -0.12613 0.00000 -0.12739 -2.50860 D52 1.23660 -0.00065 -0.13942 0.00000 -0.13994 1.09666 D53 -0.81988 -0.00081 -0.13814 0.00000 -0.13879 -0.95867 D54 -2.89321 -0.00013 -0.15533 0.00000 -0.15622 -3.04943 D55 -3.00764 -0.00039 -0.07163 0.00000 -0.07008 -3.07773 D56 1.21906 -0.00056 -0.07035 0.00000 -0.06893 1.15013 D57 -0.85428 0.00013 -0.08754 0.00000 -0.08636 -0.94064 D58 -0.90066 -0.00052 -0.09294 0.00000 -0.09249 -0.99315 D59 -2.95715 -0.00068 -0.09165 0.00000 -0.09133 -3.04848 D60 1.25270 0.00000 -0.10885 0.00000 -0.10877 1.14394 D61 0.60251 0.00092 0.18053 0.00000 0.18088 0.78339 D62 -2.84246 0.00016 0.24837 0.00000 0.24854 -2.59392 D63 -2.89274 0.00059 -0.01365 0.00000 -0.01368 -2.90642 D64 -0.05453 -0.00016 0.05419 0.00000 0.05399 -0.00055 D65 -0.25085 -0.00124 0.10062 0.00000 0.10161 -0.14923 D66 1.73120 0.00058 0.05638 0.00000 0.05789 1.78909 D67 -1.91997 -0.00186 -0.01715 0.00000 -0.01775 -1.93772 D68 0.06208 -0.00005 -0.06139 0.00000 -0.06147 0.00061 D69 -1.78778 0.00341 0.32894 0.00000 0.32822 -1.45957 D70 2.42662 0.00159 0.31683 0.00000 0.31585 2.74247 D71 0.32874 -0.00007 0.33135 0.00000 0.33072 0.65946 D72 1.05641 -0.00063 -0.00420 0.00000 -0.00254 1.05386 D73 3.13188 -0.00020 0.00250 0.00000 0.00415 3.13603 D74 -1.04730 -0.00055 -0.00113 0.00000 0.00052 -1.04679 D75 -3.07114 -0.00005 -0.02155 0.00000 -0.02148 -3.09262 D76 -0.99567 0.00038 -0.01485 0.00000 -0.01479 -1.01045 D77 1.10833 0.00003 -0.01848 0.00000 -0.01842 1.08992 D78 -0.98209 0.00013 -0.05198 0.00000 -0.05369 -1.03578 D79 1.09339 0.00056 -0.04528 0.00000 -0.04700 1.04639 D80 -3.08580 0.00021 -0.04892 0.00000 -0.05063 -3.13643 D81 1.25466 -0.00211 -0.32047 0.00000 -0.31946 0.93520 D82 -0.13368 0.00058 -0.15317 0.00000 -0.15329 -0.28697 D83 2.28524 0.00208 -0.15859 0.00000 -0.15831 2.12693 D84 -2.01851 -0.00172 -0.17442 0.00000 -0.17430 -2.19280 D85 -2.91287 0.00069 -0.23372 0.00000 -0.23406 3.13625 D86 -0.49396 0.00219 -0.23914 0.00000 -0.23908 -0.73304 D87 1.48548 -0.00162 -0.25496 0.00000 -0.25507 1.23042 D88 0.08631 0.00024 -0.08569 0.00000 -0.08545 0.00086 D89 -2.30829 -0.00147 -0.12137 0.00000 -0.12200 -2.43028 D90 1.98517 0.00153 -0.09025 0.00000 -0.09073 1.89445 D91 2.99206 0.00058 -0.03088 0.00000 -0.03001 2.96205 D92 0.59746 -0.00112 -0.06655 0.00000 -0.06655 0.53091 D93 -1.39226 0.00188 -0.03544 0.00000 -0.03529 -1.42755 D94 -0.04595 -0.00184 0.11322 0.00000 0.11413 0.06818 D95 -2.45684 0.00037 0.13815 0.00000 0.13842 -2.31842 D96 1.81214 0.00065 0.14035 0.00000 0.14081 1.95296 D97 0.93750 0.00052 0.23234 0.00000 0.23084 1.16834 D98 -2.98148 0.00213 0.26834 0.00000 0.26692 -2.71456 D99 -0.94609 0.00012 0.24475 0.00000 0.24310 -0.70298 D100 -0.08928 -0.00018 0.08789 0.00000 0.08843 -0.00085 D101 2.27493 0.00143 0.12388 0.00000 0.12450 2.39943 D102 -1.97287 -0.00059 0.10030 0.00000 0.10069 -1.87218 D103 -0.53928 -0.00053 0.08051 0.00000 0.07759 -0.46169 D104 1.40906 0.00130 0.08650 0.00000 0.08380 1.49286 D105 -2.66740 0.00086 0.08656 0.00000 0.08444 -2.58296 Item Value Threshold Converged? Maximum Force 0.012187 0.000002 NO RMS Force 0.002105 0.000001 NO Maximum Displacement 1.030259 0.000006 NO RMS Displacement 0.175605 0.000004 NO Predicted change in Energy=-4.838656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.195427 -0.573788 -0.017782 2 6 0 0.178877 -2.329503 0.376019 3 1 0 1.149990 -2.618824 0.776533 4 1 0 -0.588839 -2.526979 1.126848 5 1 0 -0.034482 -2.910775 -0.522888 6 6 0 -1.453179 -0.071721 -0.564955 7 1 0 -2.145409 -0.104802 0.278441 8 1 0 -1.415294 0.944644 -0.959847 9 1 0 -1.803813 -0.747400 -1.346883 10 6 0 1.334007 -0.307377 -1.393404 11 1 0 1.546566 0.754147 -1.517903 12 1 0 2.263852 -0.850394 -1.235155 13 1 0 0.849076 -0.682671 -2.298279 14 6 0 0.617500 0.362335 1.476908 15 1 0 1.540475 -0.058220 1.874406 16 1 0 -0.178020 0.146463 2.197408 17 6 0 0.776411 1.869144 1.241271 18 1 0 -0.171632 2.298674 0.903923 19 1 0 1.509994 2.022739 0.451240 20 6 0 1.256575 2.582107 2.502535 21 1 0 2.228633 2.192089 2.818368 22 1 0 1.371229 3.653860 2.320124 23 1 0 0.552909 2.452603 3.330511 24 7 0 3.755089 0.074213 0.687482 25 8 0 3.830672 2.255902 -0.470485 26 8 0 3.302683 -1.888577 2.109969 27 16 0 4.659778 1.128281 -0.102336 28 16 0 4.315956 -1.311280 1.253027 29 8 0 5.988849 1.358738 0.424267 30 8 0 5.708543 -1.335859 1.648128 31 9 0 4.926750 0.349410 -1.535368 32 9 0 4.268975 -2.261038 -0.089849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799413 0.000000 3 H 2.392551 1.089577 0.000000 4 H 2.395872 1.091846 1.776142 0.000000 5 H 2.401977 1.091528 1.782330 1.782200 0.000000 6 C 1.808140 2.940513 3.881212 3.104444 3.174066 7 H 2.405662 3.218870 4.174693 3.001607 3.601614 8 H 2.405732 3.878913 4.721653 4.133944 4.118475 9 H 2.406992 3.066350 4.090975 3.280611 2.913708 10 C 1.805457 2.924753 3.175732 3.869836 3.067285 11 H 2.416475 3.868645 4.098615 4.724452 4.113565 12 H 2.415966 3.021716 2.900849 4.065444 3.167781 13 H 2.374822 3.211401 3.646054 4.147356 2.982807 14 C 1.813442 2.941146 3.108276 3.150545 3.890696 15 H 2.378096 3.042669 2.813272 3.344785 4.045315 16 H 2.359087 3.094389 3.380727 2.908980 4.094791 17 C 2.809035 4.328319 4.527405 4.604660 5.159208 18 H 3.038966 4.671356 5.093594 4.848781 5.403051 19 H 2.947884 4.551872 4.666854 5.055835 5.260597 20 C 4.175849 5.459617 5.480888 5.603644 6.402481 21 H 4.452837 5.532753 5.336426 5.750564 6.505759 22 H 4.972055 6.403271 6.463605 6.593068 7.290622 23 H 4.527462 5.633601 5.709526 5.563808 6.630199 24 N 3.686258 4.320203 3.747923 5.082219 4.973530 25 O 4.628941 5.922679 5.701234 6.705185 6.452652 26 O 3.988864 3.599884 2.635413 4.064238 4.371898 27 S 4.778558 5.680103 5.208822 6.513048 6.207005 28 S 4.374656 4.349868 3.458333 5.054786 4.963726 29 O 6.123219 6.881950 6.273728 7.671922 7.443545 30 O 5.809515 5.760451 4.815193 6.430203 6.338454 31 F 5.053789 5.776874 5.330968 6.766293 6.022271 32 F 4.409739 4.117113 3.256792 5.014920 4.373719 6 7 8 9 10 6 C 0.000000 7 H 1.091602 0.000000 8 H 1.091043 1.779821 0.000000 9 H 1.091282 1.780814 1.778695 0.000000 10 C 2.917236 3.865545 3.051915 3.168864 0.000000 11 H 3.254018 4.194678 3.019988 3.675450 1.089732 12 H 3.856400 4.721067 4.102936 4.070503 1.088358 13 H 2.945853 3.992538 3.093045 2.819072 1.093070 14 C 2.940293 3.047656 3.226316 3.881761 3.033247 15 H 3.861687 4.016841 4.216076 4.694244 3.283791 16 H 3.050292 2.759744 3.483705 4.000524 3.922515 17 C 3.464171 3.655207 3.240863 4.494708 3.462610 18 H 3.068997 3.172337 2.617963 4.124162 3.786313 19 H 3.768263 4.232997 3.422100 4.678486 2.977100 20 C 4.878019 4.872327 4.669932 5.938823 4.851129 21 H 5.488848 5.555104 5.395297 6.500041 4.978625 22 H 5.493717 5.537396 5.085546 6.549727 5.429832 23 H 5.056803 4.810028 4.955294 6.137766 5.526570 24 N 5.358727 5.917368 5.495836 5.976210 3.215173 25 O 5.774586 6.468954 5.429460 6.444791 3.695337 26 O 5.751035 6.018144 6.301605 6.271237 4.318506 27 S 6.246780 6.926475 6.138041 6.844347 3.845611 28 S 6.174503 6.644897 6.544711 6.673011 4.111379 29 O 7.642549 8.266159 7.543778 8.264283 5.267582 30 O 7.601713 8.066977 7.921571 8.108753 5.426348 31 F 6.467035 7.315166 6.395862 6.821950 3.655041 32 F 6.145069 6.777117 6.583632 6.383572 3.759000 11 12 13 14 15 11 H 0.000000 12 H 1.780169 0.000000 13 H 1.777617 1.777627 0.000000 14 C 3.159996 3.396538 3.923991 0.000000 15 H 3.488228 3.289404 4.275426 1.089382 0.000000 16 H 4.140895 4.328851 4.685466 1.094794 1.760526 17 C 3.073987 3.967499 4.364110 1.533379 2.167806 18 H 3.347090 4.519278 4.492701 2.168052 3.070520 19 H 2.342688 3.415717 3.913555 2.146038 2.521253 20 C 4.425998 5.173684 5.820022 2.527393 2.728823 21 H 4.619106 5.068431 6.028889 2.782672 2.535452 22 H 4.813474 5.807331 6.356713 3.480411 3.742572 23 H 5.232517 5.889179 6.449879 2.794501 3.065903 24 N 3.194309 2.602925 4.234685 3.248180 2.516117 25 O 2.927370 3.562123 4.567927 4.207423 4.012316 26 O 4.819688 3.653333 5.187200 3.560559 2.551681 27 S 3.440334 3.307400 4.756381 4.406891 3.878833 28 S 4.428721 3.258005 5.002618 4.065672 3.107985 29 O 4.885841 4.637839 6.164161 5.563475 4.888631 30 O 5.631513 4.518284 6.294061 5.369534 4.365359 31 F 3.404374 2.936100 4.274886 5.257719 4.822819 32 F 4.306064 2.705948 4.366247 4.761310 4.019380 16 17 18 19 20 16 H 0.000000 17 C 2.189239 0.000000 18 H 2.511007 1.094114 0.000000 19 H 3.069023 1.088983 1.763215 0.000000 20 C 2.843155 1.526323 2.162330 2.141244 0.000000 21 H 3.219030 2.168058 3.072089 2.479600 1.093966 22 H 3.836283 2.168628 2.494509 2.484460 1.093194 23 H 2.671416 2.180666 2.537121 3.064473 1.094286 24 N 4.213603 3.521503 4.518209 2.982116 3.978257 25 O 5.257091 3.522528 4.231934 2.507886 3.946041 26 O 4.032906 4.610548 5.573014 4.611237 4.932310 27 S 5.445831 4.175487 5.071972 3.320789 4.525567 28 S 4.817956 4.758530 5.769930 4.430798 5.106814 29 O 6.530231 5.300709 6.250206 4.527888 5.311332 30 O 6.095130 5.896058 6.952707 5.508224 5.991702 31 F 6.327202 5.219638 5.978568 4.291953 5.895743 32 F 5.550078 5.570303 6.441858 5.124011 6.265067 21 22 23 24 25 21 H 0.000000 22 H 1.766398 0.000000 23 H 1.771499 1.770183 0.000000 24 N 3.369888 4.600237 4.785008 0.000000 25 O 3.658846 3.973745 5.022947 2.471106 0.000000 26 O 4.278697 5.873099 5.281745 2.465905 4.910624 27 S 3.946221 4.802230 5.514040 1.597915 1.447232 28 S 4.368158 5.870496 5.713430 1.598126 3.991339 29 O 4.534911 5.494021 6.260371 2.590168 2.502641 30 O 5.091724 6.645387 6.615393 2.593671 4.573365 31 F 5.443374 6.198866 6.872459 2.527762 2.443374 32 F 5.696583 7.013624 6.908431 2.514303 4.554091 26 27 28 29 30 26 O 0.000000 27 S 3.979627 0.000000 28 S 1.447184 2.811882 0.000000 29 O 4.538957 1.448051 3.257977 0.000000 30 O 2.511365 3.199378 1.447759 2.972753 0.000000 31 F 4.575441 1.652723 3.302440 2.446828 3.685916 32 F 2.431387 3.411798 1.645468 4.040429 2.439032 31 32 31 F 0.000000 32 F 3.055590 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.570015 -0.477463 -0.417532 2 6 0 -2.603031 -2.239805 -0.055662 3 1 0 -1.628935 -2.549113 0.322018 4 1 0 -3.359913 -2.441137 0.705076 5 1 0 -2.839996 -2.801504 -0.961075 6 6 0 -4.221192 0.056073 -0.925786 7 1 0 -4.898776 0.016397 -0.070859 8 1 0 -4.176735 1.078998 -1.302646 9 1 0 -4.594590 -0.600387 -1.713524 10 6 0 -1.452490 -0.200473 -1.808247 11 1 0 -1.228016 0.860317 -1.917110 12 1 0 -0.527322 -0.758388 -1.676651 13 1 0 -1.958316 -0.552600 -2.710992 14 6 0 -2.109111 0.425247 1.086214 15 1 0 -1.184946 -0.014579 1.459344 16 1 0 -2.894574 0.206447 1.816795 17 6 0 -1.934293 1.933964 0.875353 18 1 0 -2.882337 2.381975 0.562968 19 1 0 -1.212815 2.092597 0.075236 20 6 0 -1.422421 2.617137 2.140629 21 1 0 -0.450222 2.208713 2.431798 22 1 0 -1.296715 3.690500 1.975817 23 1 0 -2.112998 2.481497 2.978583 24 7 0 1.009898 0.110963 0.235521 25 8 0 1.094103 2.312552 -0.883535 26 8 0 0.556564 -1.871774 1.629769 27 16 0 1.914464 1.167607 -0.550989 28 16 0 1.562137 -1.291950 0.765494 29 8 0 3.255600 1.370948 -0.044176 30 8 0 2.961042 -1.341972 1.135046 31 9 0 2.145627 0.411995 -2.002577 32 9 0 1.478736 -2.215986 -0.593463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4977876 0.2813657 0.2425676 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0555519126 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.9845045856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0086841808 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Lowest energy guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006453 -0.003346 -0.002416 Ang= -0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998733 0.047705 0.014673 0.006365 Ang= 5.77 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 2118 893. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 129. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-11 for 2211 2118. Error on total polarization charges = 0.04259 SCF Done: E(RB3LYP) = -1931.62302820 A.U. after 11 cycles NFock= 11 Conv=0.68D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.17 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001827250 0.000270269 -0.000975809 2 6 -0.001537115 -0.001220058 0.001138821 3 1 0.001420625 -0.000397766 0.000596741 4 1 -0.000142833 -0.000090473 -0.000095242 5 1 -0.000023596 0.000313328 -0.000330282 6 6 0.000257177 -0.000004569 0.000643045 7 1 0.000092073 -0.000147004 -0.000043734 8 1 0.000164892 0.000171888 -0.000095361 9 1 0.000371312 -0.000086717 -0.000208366 10 6 0.001022171 -0.000160076 -0.001124789 11 1 -0.000234421 0.000323214 -0.000035626 12 1 -0.000995796 0.000103519 0.000906889 13 1 0.000187722 0.000117930 0.000263217 14 6 0.001027556 0.001317223 -0.000040186 15 1 0.000581763 -0.001209466 -0.000450357 16 1 -0.000337819 0.000146623 -0.000277651 17 6 0.000024373 -0.001478764 0.000509055 18 1 0.000102492 -0.000160050 -0.000143869 19 1 0.000496227 0.002014149 -0.001511050 20 6 0.000177893 -0.000053521 0.000120123 21 1 0.000105497 -0.000121590 0.000146859 22 1 -0.000097899 0.000148292 0.000058930 23 1 -0.000001216 -0.000024133 0.000151197 24 7 0.000330844 -0.000185457 0.000950525 25 8 -0.001251043 -0.001875104 0.001749865 26 8 -0.001106221 0.000298657 0.000053074 27 16 -0.000793721 0.000462300 -0.001053119 28 16 -0.000375864 0.004145800 0.000693971 29 8 0.000401602 -0.000862609 -0.000052531 30 8 0.000549120 -0.000705612 -0.000218980 31 9 0.000497608 0.000305733 0.000472344 32 9 0.000913847 -0.001355956 -0.001797704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145800 RMS 0.000855403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065082 RMS 0.000426408 Search for a local minimum. Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00339 0.00375 0.00475 0.00565 Eigenvalues --- 0.00920 0.01011 0.01186 0.01738 0.02079 Eigenvalues --- 0.02379 0.02601 0.03047 0.03436 0.03657 Eigenvalues --- 0.03989 0.04107 0.04505 0.04602 0.04863 Eigenvalues --- 0.05297 0.05413 0.05479 0.05606 0.05663 Eigenvalues --- 0.05872 0.06126 0.06156 0.06364 0.06479 Eigenvalues --- 0.06775 0.06936 0.07369 0.08131 0.08521 Eigenvalues --- 0.09516 0.09643 0.10508 0.11036 0.11069 Eigenvalues --- 0.11539 0.11973 0.12585 0.13008 0.13710 Eigenvalues --- 0.14083 0.14593 0.15969 0.15998 0.16000 Eigenvalues --- 0.16002 0.16012 0.16101 0.16384 0.16836 Eigenvalues --- 0.17570 0.18297 0.18894 0.20790 0.22043 Eigenvalues --- 0.24147 0.24823 0.24866 0.26147 0.28924 Eigenvalues --- 0.29531 0.30397 0.32670 0.33276 0.34123 Eigenvalues --- 0.34220 0.34349 0.34518 0.34597 0.34637 Eigenvalues --- 0.34668 0.34696 0.34698 0.34717 0.34740 Eigenvalues --- 0.34974 0.35503 0.37245 0.42564 0.47036 Eigenvalues --- 0.57272 0.81388 0.92981 1.00787 1.09729 RFO step: Lambda=-2.59978463D-04 EMin= 2.78798212D-03 Quartic linear search produced a step of -0.08654. Iteration 1 RMS(Cart)= 0.00977058 RMS(Int)= 0.00009299 Iteration 2 RMS(Cart)= 0.00007349 RMS(Int)= 0.00003222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40040 0.00132 0.00026 0.00462 0.00490 3.40530 R2 3.41689 -0.00091 -0.00036 -0.00081 -0.00117 3.41572 R3 3.41182 0.00054 0.00019 0.00023 0.00043 3.41225 R4 3.42691 0.00045 0.00001 0.00195 0.00200 3.42891 R5 2.05900 0.00136 0.00005 0.00334 0.00342 2.06242 R6 2.06329 0.00006 0.00001 -0.00001 0.00000 2.06329 R7 2.06269 0.00010 0.00004 -0.00004 0.00000 2.06268 R8 4.98021 -0.00017 -0.01734 0.00865 -0.00868 4.97153 R9 2.06283 -0.00008 -0.00003 -0.00007 -0.00010 2.06273 R10 2.06177 0.00020 0.00004 0.00032 0.00035 2.06213 R11 2.06222 0.00008 0.00003 0.00000 0.00003 2.06225 R12 2.05929 0.00027 0.00007 0.00031 0.00039 2.05968 R13 2.05670 -0.00034 -0.00013 -0.00053 -0.00066 2.05604 R14 2.06560 -0.00034 0.00003 -0.00148 -0.00145 2.06415 R15 5.11350 0.00030 -0.01593 0.02965 0.01371 5.12721 R16 2.05863 0.00038 -0.00005 0.00060 0.00053 2.05917 R17 2.06886 0.00003 0.00010 -0.00048 -0.00038 2.06848 R18 2.89767 -0.00047 -0.00025 0.00186 0.00164 2.89931 R19 4.75477 -0.00041 -0.00796 -0.01004 -0.01804 4.73673 R20 4.82198 -0.00053 -0.00515 -0.01461 -0.01978 4.80220 R21 2.06758 -0.00011 0.00005 -0.00043 -0.00038 2.06720 R22 2.05788 0.00044 0.00015 0.00129 0.00148 2.05935 R23 2.88433 0.00043 0.00007 0.00128 0.00135 2.88569 R24 4.73922 -0.00122 -0.00596 -0.03578 -0.04171 4.69751 R25 2.06730 0.00018 0.00005 0.00008 0.00013 2.06743 R26 2.06584 0.00013 0.00004 0.00030 0.00034 2.06618 R27 2.06790 0.00011 0.00004 -0.00013 -0.00008 2.06782 R28 3.01962 -0.00107 -0.00049 0.00194 0.00141 3.02103 R29 3.02002 -0.00179 -0.00075 -0.00070 -0.00146 3.01856 R30 2.73487 -0.00091 -0.00025 0.00061 0.00035 2.73522 R31 2.73478 0.00097 -0.00008 0.00192 0.00184 2.73662 R32 2.73642 0.00021 0.00020 -0.00234 -0.00214 2.73428 R33 3.12319 -0.00046 -0.00026 -0.00014 -0.00040 3.12279 R34 2.73587 0.00048 0.00024 -0.00227 -0.00203 2.73384 R35 3.10948 0.00207 0.00015 0.00913 0.00925 3.11873 A1 1.90580 -0.00008 -0.00002 0.00086 0.00086 1.90666 A2 1.89286 0.00039 0.00067 -0.00203 -0.00139 1.89147 A3 1.90227 -0.00015 0.00007 -0.00245 -0.00236 1.89991 A4 1.87911 -0.00004 -0.00025 -0.00004 -0.00029 1.87881 A5 1.89473 0.00030 -0.00017 0.00117 0.00095 1.89569 A6 1.98783 -0.00042 -0.00031 0.00251 0.00225 1.99008 A7 1.90852 -0.00044 0.00045 -0.00155 -0.00108 1.90743 A8 1.91074 0.00026 -0.00011 0.00138 0.00127 1.91201 A9 1.91895 -0.00040 -0.00048 -0.00248 -0.00296 1.91600 A10 1.90274 0.00035 0.00012 0.00062 0.00074 1.90349 A11 1.91296 0.00020 0.00009 0.00075 0.00083 1.91380 A12 1.90981 0.00004 -0.00008 0.00129 0.00122 1.91103 A13 2.56888 0.00002 0.00047 -0.00170 -0.00125 2.56763 A14 1.91343 0.00003 0.00014 -0.00047 -0.00032 1.91311 A15 1.91403 -0.00014 -0.00013 -0.00036 -0.00049 1.91354 A16 1.91544 -0.00049 -0.00030 -0.00157 -0.00186 1.91358 A17 1.90699 0.00017 0.00018 0.00081 0.00100 1.90798 A18 1.90825 0.00026 0.00012 0.00135 0.00147 1.90971 A19 1.90562 0.00018 -0.00001 0.00025 0.00024 1.90586 A20 1.93242 -0.00020 -0.00030 -0.00080 -0.00112 1.93131 A21 1.93305 -0.00018 0.00076 -0.00714 -0.00639 1.92666 A22 1.87581 0.00013 -0.00009 0.00132 0.00124 1.87705 A23 1.91344 0.00014 0.00062 -0.00248 -0.00183 1.91161 A24 1.90330 -0.00003 -0.00037 0.00342 0.00305 1.90634 A25 1.90508 0.00014 -0.00067 0.00605 0.00534 1.91042 A26 2.83953 0.00101 -0.00420 0.01403 0.00985 2.84938 A27 1.87408 -0.00003 0.00050 -0.00333 -0.00282 1.87126 A28 1.84577 -0.00037 -0.00045 -0.00473 -0.00519 1.84059 A29 1.98748 0.00062 0.00041 0.00673 0.00714 1.99462 A30 1.87485 0.00022 0.00001 0.00074 0.00073 1.87558 A31 1.92584 -0.00034 0.00017 0.00163 0.00183 1.92766 A32 1.95002 -0.00011 -0.00064 -0.00159 -0.00225 1.94777 A33 2.15709 0.00027 -0.00055 -0.00169 -0.00232 2.15477 A34 2.68084 0.00025 -0.00331 0.01086 0.00757 2.68841 A35 1.01626 -0.00013 0.00145 0.00135 0.00279 1.01905 A36 1.92129 0.00014 0.00006 -0.00143 -0.00143 1.91987 A37 1.89642 0.00018 0.00058 0.00904 0.00977 1.90618 A38 1.94404 -0.00057 -0.00030 -0.00269 -0.00302 1.94102 A39 1.88037 -0.00025 -0.00034 0.00045 0.00008 1.88045 A40 1.92196 0.00025 -0.00008 -0.00002 -0.00007 1.92190 A41 1.89831 0.00025 0.00009 -0.00516 -0.00516 1.89315 A42 2.69774 -0.00105 0.00208 -0.00923 -0.00723 2.69051 A43 1.93004 0.00003 0.00018 -0.00148 -0.00130 1.92874 A44 1.93164 0.00006 0.00009 0.00063 0.00072 1.93236 A45 1.94730 0.00007 0.00003 -0.00035 -0.00032 1.94697 A46 1.88022 0.00002 -0.00004 0.00108 0.00104 1.88126 A47 1.88677 -0.00011 -0.00016 0.00001 -0.00014 1.88663 A48 1.88569 -0.00008 -0.00012 0.00018 0.00006 1.88575 A49 2.44372 0.00043 0.00013 0.00080 0.00096 2.44468 A50 1.66728 0.00046 -0.00021 0.00082 0.00063 1.66791 A51 2.15089 -0.00090 0.00029 -0.00169 -0.00144 2.14945 A52 1.94356 0.00118 -0.00021 0.01480 0.01470 1.95826 A53 1.14608 0.00014 0.00310 -0.00262 0.00044 1.14653 A54 1.96367 0.00049 -0.00127 0.00492 0.00364 1.96732 A55 1.71402 -0.00017 -0.00142 0.00217 0.00075 1.71477 A56 1.89163 -0.00095 -0.00001 -0.00734 -0.00734 1.88428 A57 2.03184 -0.00059 -0.00049 0.00189 0.00144 2.03327 A58 1.78151 0.00081 0.00040 0.00126 0.00160 1.78311 A59 2.08785 0.00111 0.00026 0.00596 0.00619 2.09405 A60 1.81230 0.00049 0.00022 0.00025 0.00049 1.81279 A61 1.81529 -0.00070 -0.00026 -0.00238 -0.00264 1.81265 A62 1.88563 -0.00016 0.00016 -0.00435 -0.00418 1.88145 A63 2.03630 0.00021 0.00021 0.00447 0.00467 2.04097 A64 1.77376 0.00031 -0.00028 0.00264 0.00235 1.77612 A65 2.10031 0.00003 0.00011 0.00047 0.00059 2.10090 A66 1.80597 0.00008 0.00004 -0.00065 -0.00061 1.80536 A67 1.81356 -0.00045 -0.00039 -0.00259 -0.00299 1.81057 A68 1.63652 -0.00055 0.00364 -0.00867 -0.00504 1.63149 D1 -3.06833 -0.00033 0.00134 -0.00151 -0.00016 -3.06849 D2 -0.98480 -0.00001 0.00169 -0.00085 0.00086 -0.98394 D3 1.11379 -0.00005 0.00124 0.00007 0.00131 1.11510 D4 1.17182 -0.00046 0.00127 -0.00080 0.00049 1.17231 D5 -3.02784 -0.00014 0.00163 -0.00014 0.00151 -3.02633 D6 -0.92925 -0.00018 0.00117 0.00078 0.00197 -0.92729 D7 -1.00114 -0.00010 0.00117 -0.00102 0.00012 -1.00103 D8 1.08238 0.00022 0.00152 -0.00036 0.00113 1.08352 D9 -3.10221 0.00018 0.00107 0.00056 0.00159 -3.10062 D10 1.20888 -0.00025 -0.00224 -0.00426 -0.00649 1.20239 D11 -2.98057 -0.00012 -0.00201 -0.00377 -0.00577 -2.98634 D12 -0.88728 -0.00028 -0.00229 -0.00466 -0.00694 -0.89421 D13 -3.02258 0.00015 -0.00159 -0.00623 -0.00784 -3.03041 D14 -0.92885 0.00029 -0.00136 -0.00574 -0.00712 -0.93596 D15 1.16445 0.00012 -0.00164 -0.00663 -0.00828 1.15617 D16 -0.86300 -0.00020 -0.00222 -0.00249 -0.00470 -0.86770 D17 1.23073 -0.00006 -0.00198 -0.00200 -0.00398 1.22675 D18 -2.95916 -0.00023 -0.00226 -0.00289 -0.00515 -2.96431 D19 -2.91863 -0.00003 0.00167 -0.00017 0.00151 -2.91712 D20 -0.79219 -0.00011 0.00278 -0.00871 -0.00586 -0.79805 D21 1.28744 0.00004 0.00235 -0.00465 -0.00230 1.28514 D22 1.30446 -0.00013 0.00147 -0.00008 0.00139 1.30585 D23 -2.85228 -0.00020 0.00258 -0.00862 -0.00598 -2.85826 D24 -0.77265 -0.00006 0.00215 -0.00456 -0.00241 -0.77506 D25 -0.79740 -0.00022 0.00205 -0.00310 -0.00102 -0.79842 D26 1.32905 -0.00029 0.00316 -0.01164 -0.00840 1.32065 D27 -2.87451 -0.00015 0.00272 -0.00759 -0.00483 -2.87934 D28 0.92107 0.00007 -0.00118 -0.00326 -0.00445 0.91662 D29 -1.07683 0.00000 -0.00120 -0.00037 -0.00159 -1.07843 D30 3.05855 0.00001 -0.00033 0.00079 0.00050 3.05906 D31 2.99518 0.00006 -0.00126 -0.00295 -0.00421 2.99096 D32 0.99728 0.00000 -0.00129 -0.00006 -0.00136 0.99592 D33 -1.15052 0.00001 -0.00041 0.00110 0.00074 -1.14978 D34 -1.19494 -0.00005 -0.00189 -0.00056 -0.00246 -1.19740 D35 3.09035 -0.00011 -0.00192 0.00232 0.00040 3.09074 D36 0.94255 -0.00010 -0.00104 0.00349 0.00249 0.94504 D37 0.51252 0.00023 0.00024 0.00577 0.00601 0.51853 D38 -1.57595 -0.00003 0.00003 0.00464 0.00467 -1.57128 D39 2.61725 -0.00041 -0.00001 0.00223 0.00223 2.61947 D40 0.02472 -0.00014 -0.00084 -0.00423 -0.00506 0.01966 D41 -1.52823 0.00023 -0.00103 -0.00341 -0.00445 -1.53268 D42 -0.23648 0.00014 0.00152 0.00380 0.00532 -0.23116 D43 1.90106 -0.00013 0.00208 -0.00361 -0.00150 1.89956 D44 -2.29837 0.00001 0.00159 0.00273 0.00435 -2.29402 D45 -0.79618 0.00016 -0.00273 0.00494 0.00221 -0.79396 D46 1.15374 0.00067 -0.00075 0.01093 0.01014 1.16388 D47 -0.33334 0.00031 -0.00125 0.00575 0.00450 -0.32884 D48 3.13211 0.00033 -0.00102 0.00426 0.00318 3.13529 D49 1.64503 -0.00003 -0.00153 -0.00093 -0.00246 1.64257 D50 -1.02151 0.00014 -0.00171 0.00376 0.00199 -1.01953 D51 -2.50860 -0.00022 -0.00221 -0.00143 -0.00365 -2.51225 D52 1.09666 -0.00002 -0.00251 0.01176 0.00922 1.10588 D53 -0.95867 0.00009 -0.00248 0.00670 0.00414 -0.95453 D54 -3.04943 0.00001 -0.00277 0.00891 0.00609 -3.04334 D55 -3.07773 0.00012 -0.00145 0.01333 0.01191 -3.06582 D56 1.15013 0.00023 -0.00141 0.00827 0.00683 1.15696 D57 -0.94064 0.00015 -0.00171 0.01048 0.00878 -0.93185 D58 -0.99315 0.00010 -0.00174 0.01432 0.01258 -0.98057 D59 -3.04848 0.00021 -0.00171 0.00926 0.00750 -3.04098 D60 1.14394 0.00013 -0.00201 0.01146 0.00946 1.15339 D61 0.78339 0.00011 0.00328 -0.01557 -0.01229 0.77110 D62 -2.59392 -0.00012 0.00454 -0.01621 -0.01166 -2.60558 D63 -2.90642 0.00035 -0.00025 -0.00196 -0.00224 -2.90866 D64 -0.00055 0.00012 0.00101 -0.00260 -0.00160 -0.00215 D65 -0.14923 -0.00043 0.00176 -0.00490 -0.00313 -0.15237 D66 1.78909 0.00019 0.00090 -0.00038 0.00053 1.78962 D67 -1.93772 -0.00075 -0.00026 -0.00163 -0.00189 -1.93961 D68 0.00061 -0.00013 -0.00112 0.00289 0.00178 0.00238 D69 -1.45957 0.00046 0.00610 0.02544 0.03151 -1.42806 D70 2.74247 0.00034 0.00590 0.02187 0.02770 2.77017 D71 0.65946 0.00004 0.00614 0.02452 0.03060 0.69006 D72 1.05386 -0.00001 -0.00022 0.00827 0.00811 1.06197 D73 3.13603 0.00007 -0.00010 0.00907 0.00903 -3.13812 D74 -1.04679 0.00006 -0.00016 0.00949 0.00938 -1.03740 D75 -3.09262 -0.00004 -0.00040 0.00460 0.00419 -3.08843 D76 -1.01045 0.00004 -0.00028 0.00540 0.00512 -1.00533 D77 1.08992 0.00002 -0.00034 0.00582 0.00547 1.09539 D78 -1.03578 -0.00005 -0.00081 0.00207 0.00121 -1.03458 D79 1.04639 0.00003 -0.00068 0.00287 0.00213 1.04852 D80 -3.13643 0.00002 -0.00075 0.00329 0.00248 -3.13395 D81 0.93520 -0.00019 -0.00597 -0.03078 -0.03675 0.89845 D82 -0.28697 0.00035 -0.00280 0.01209 0.00932 -0.27765 D83 2.12693 0.00037 -0.00294 0.01503 0.01214 2.13906 D84 -2.19280 -0.00022 -0.00321 0.01379 0.01061 -2.18220 D85 3.13625 0.00044 -0.00426 0.01252 0.00827 -3.13867 D86 -0.73304 0.00046 -0.00439 0.01545 0.01109 -0.72195 D87 1.23042 -0.00013 -0.00467 0.01421 0.00956 1.23997 D88 0.00086 -0.00019 -0.00159 0.00410 0.00251 0.00337 D89 -2.43028 -0.00028 -0.00217 0.00352 0.00134 -2.42894 D90 1.89445 -0.00002 -0.00162 0.00306 0.00144 1.89588 D91 2.96205 -0.00016 -0.00064 0.00399 0.00337 2.96542 D92 0.53091 -0.00026 -0.00122 0.00341 0.00220 0.53311 D93 -1.42755 0.00000 -0.00066 0.00295 0.00230 -1.42525 D94 0.06818 -0.00067 0.00200 -0.00369 -0.00158 0.06660 D95 -2.31842 0.00018 0.00251 -0.00448 -0.00189 -2.32031 D96 1.95296 0.00010 0.00254 -0.00487 -0.00227 1.95069 D97 1.16834 0.00026 0.00440 -0.00615 -0.00179 1.16655 D98 -2.71456 0.00044 0.00505 -0.00373 0.00129 -2.71327 D99 -0.70298 -0.00006 0.00464 -0.00728 -0.00268 -0.70566 D100 -0.00085 0.00019 0.00157 -0.00407 -0.00249 -0.00334 D101 2.39943 0.00037 0.00222 -0.00164 0.00059 2.40002 D102 -1.87218 -0.00013 0.00181 -0.00520 -0.00338 -1.87556 D103 -0.46169 -0.00039 0.00173 -0.00283 -0.00115 -0.46284 D104 1.49286 -0.00043 0.00182 -0.00681 -0.00503 1.48783 D105 -2.58296 -0.00057 0.00177 -0.00784 -0.00610 -2.58905 Item Value Threshold Converged? Maximum Force 0.002065 0.000002 NO RMS Force 0.000426 0.000001 NO Maximum Displacement 0.042422 0.000006 NO RMS Displacement 0.009786 0.000004 NO Predicted change in Energy=-1.338586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.194388 -0.573576 -0.023359 2 6 0 0.177374 -2.330068 0.378730 3 1 0 1.150633 -2.617388 0.780399 4 1 0 -0.590288 -2.525451 1.130161 5 1 0 -0.035532 -2.912552 -0.519497 6 6 0 -1.453239 -0.072019 -0.571904 7 1 0 -2.146393 -0.107217 0.270578 8 1 0 -1.414891 0.944992 -0.965605 9 1 0 -1.800266 -0.747396 -1.355721 10 6 0 1.332168 -0.316200 -1.401659 11 1 0 1.546603 0.744671 -1.530237 12 1 0 2.260940 -0.857079 -1.232565 13 1 0 0.848232 -0.697247 -2.303730 14 6 0 0.618579 0.365814 1.469968 15 1 0 1.539221 -0.059928 1.868129 16 1 0 -0.179957 0.150226 2.186906 17 6 0 0.780520 1.874317 1.241690 18 1 0 -0.169566 2.307491 0.915584 19 1 0 1.510587 2.040935 0.449968 20 6 0 1.270482 2.575118 2.506863 21 1 0 2.246619 2.183686 2.808284 22 1 0 1.379652 3.649566 2.336248 23 1 0 0.575358 2.433090 3.339928 24 7 0 3.747741 0.077581 0.690660 25 8 0 3.813684 2.256806 -0.460205 26 8 0 3.295351 -1.880207 2.113804 27 16 0 4.651267 1.132289 -0.101141 28 16 0 4.313439 -1.303192 1.260744 29 8 0 5.982995 1.359070 0.417166 30 8 0 5.703199 -1.326397 1.661905 31 9 0 4.912153 0.358201 -1.537635 32 9 0 4.277095 -2.261794 -0.082182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802007 0.000000 3 H 2.395328 1.091386 0.000000 4 H 2.399196 1.091847 1.778086 0.000000 5 H 2.402046 1.091525 1.784331 1.782968 0.000000 6 C 1.807522 2.943023 3.884298 3.108221 3.175101 7 H 2.404817 3.217554 4.175075 3.001366 3.598591 8 H 2.404924 3.881825 4.724510 4.137171 4.120957 9 H 2.405005 3.069891 4.094836 3.287117 2.915726 10 C 1.805685 2.925576 3.176444 3.871271 3.064287 11 H 2.415977 3.869492 4.098692 4.726280 4.110964 12 H 2.411056 3.017816 2.895427 4.061458 3.163419 13 H 2.375479 3.211191 3.645578 4.147684 2.978607 14 C 1.814502 2.941639 3.107745 3.152180 3.890181 15 H 2.377001 3.037511 2.806200 3.340391 4.039562 16 H 2.355693 3.090152 3.377635 2.905913 4.089753 17 C 2.817104 4.334205 4.530473 4.609719 5.165446 18 H 3.051987 4.681403 5.100552 4.855963 5.415373 19 H 2.965145 4.570361 4.683880 5.072299 5.278956 20 C 4.180224 5.457534 5.473313 5.601212 6.401487 21 H 4.453352 5.527973 5.325769 5.748053 6.500306 22 H 4.980715 6.405730 6.461256 6.592886 7.295164 23 H 4.527348 5.622701 5.691174 5.552381 6.621498 24 N 3.682410 4.317591 3.743779 5.078133 4.971772 25 O 4.615323 5.913204 5.691108 6.692849 6.445327 26 O 3.986317 3.596476 2.630822 4.059814 4.369759 27 S 4.772819 5.677492 5.204962 6.509153 6.204985 28 S 4.375824 4.351948 3.458495 5.055443 4.967176 29 O 6.118590 6.878695 6.268643 7.668501 7.439539 30 O 5.809806 5.760957 4.813478 6.428721 6.340932 31 F 5.041681 5.772121 5.326955 6.760876 6.017808 32 F 4.418374 4.126113 3.262707 5.023018 4.383318 6 7 8 9 10 6 C 0.000000 7 H 1.091548 0.000000 8 H 1.091230 1.780559 0.000000 9 H 1.091298 1.781707 1.779011 0.000000 10 C 2.916609 3.865287 3.054027 3.162307 0.000000 11 H 3.253374 4.196055 3.021488 3.668550 1.089937 12 H 3.853300 4.716601 4.102495 4.064554 1.088008 13 H 2.947355 3.992866 3.099880 2.813500 1.092302 14 C 2.941661 3.050798 3.225286 3.882598 3.036543 15 H 3.861181 4.017232 4.215056 4.692334 3.286344 16 H 3.046583 2.757799 3.477792 3.997665 3.921973 17 C 3.473762 3.665563 3.248942 4.503374 3.477064 18 H 3.085856 3.186643 2.635548 4.141297 3.809012 19 H 3.780617 4.245026 3.429776 4.690101 3.002739 20 C 4.889253 4.885788 4.682582 5.948794 4.862105 21 H 5.495710 5.566574 5.402154 6.504418 4.980891 22 H 5.507524 5.550983 5.101610 6.563215 5.449909 23 H 5.068847 4.825143 4.971232 6.148837 5.532993 24 N 5.354124 5.911974 5.490755 5.970649 3.219915 25 O 5.759895 6.453307 5.414267 6.429900 3.696569 26 O 5.747320 6.012783 6.296896 6.267869 4.319570 27 S 6.239950 6.919736 6.130307 6.835896 3.847842 28 S 6.174865 6.643810 6.544060 6.673244 4.117100 29 O 7.637005 8.261866 7.537389 8.255875 5.267337 30 O 7.601182 8.064631 7.920241 8.108224 5.432479 31 F 6.452592 7.301324 6.379893 6.805293 3.645490 32 F 6.153996 6.784382 6.592618 6.391370 3.768149 11 12 13 14 15 11 H 0.000000 12 H 1.778901 0.000000 13 H 1.779085 1.780080 0.000000 14 C 3.163225 3.390649 3.927294 0.000000 15 H 3.492324 3.281864 4.276453 1.089665 0.000000 16 H 4.141440 4.320350 4.684143 1.094595 1.761067 17 C 3.089752 3.971663 4.380357 1.534248 2.170105 18 H 3.371896 4.531711 4.519773 2.167631 3.071151 19 H 2.367025 3.434011 3.939443 2.154556 2.534882 20 C 4.441279 5.171489 5.833393 2.526094 2.724641 21 H 4.624236 5.057165 6.032243 2.783211 2.533399 22 H 4.839008 5.815749 6.380172 3.480331 3.742318 23 H 5.245244 5.879974 6.459439 2.787876 3.051289 24 N 3.197249 2.604411 4.239561 3.237600 2.506572 25 O 2.927657 3.564244 4.573721 4.184509 3.995195 26 O 4.819455 3.648970 5.186752 3.553061 2.541214 27 S 3.439695 3.309285 4.760429 4.395275 3.870948 28 S 4.431557 3.260116 5.008024 4.059722 3.100146 29 O 4.883793 4.635366 6.164211 5.556249 4.885281 30 O 5.635280 4.521875 6.300221 5.362254 4.357199 31 F 3.387675 2.932389 4.268059 5.242186 4.811521 32 F 4.311761 2.713205 4.374949 4.764266 4.018442 16 17 18 19 20 16 H 0.000000 17 C 2.188250 0.000000 18 H 2.504029 1.093914 0.000000 19 H 3.074032 1.089763 1.763736 0.000000 20 C 2.843633 1.527039 2.162760 2.138649 0.000000 21 H 3.226352 2.167804 3.071741 2.474627 1.094037 22 H 3.834067 2.169914 2.493898 2.482517 1.093374 23 H 2.666727 2.181037 2.539317 3.062729 1.094243 24 N 4.203670 3.512307 4.513135 2.986227 3.958926 25 O 5.233932 3.498976 4.214457 2.485814 3.920802 26 O 4.025640 4.602327 5.565806 4.618343 4.909635 27 S 5.435102 4.163711 5.065103 3.315604 4.507011 28 S 4.812568 4.751678 5.766585 4.438076 5.084652 29 O 6.524972 5.292548 6.245152 4.524207 5.296544 30 O 6.088314 5.886758 6.946330 5.512323 5.965295 31 F 6.312293 5.205156 5.970083 4.284018 5.876602 32 F 5.552649 5.575490 6.453425 5.142978 6.256084 21 22 23 24 25 21 H 0.000000 22 H 1.767274 0.000000 23 H 1.771429 1.770333 0.000000 24 N 3.342661 4.590739 4.757212 0.000000 25 O 3.625474 3.960358 4.995883 2.465332 0.000000 26 O 4.254100 5.856431 5.244643 2.462302 4.899906 27 S 3.918229 4.793852 5.490544 1.598661 1.447416 28 S 4.338772 5.856076 5.679442 1.597355 3.985600 29 O 4.511977 5.488170 6.240080 2.591018 2.506316 30 O 5.057945 6.626311 6.576036 2.595820 4.573069 31 F 5.415209 6.190203 6.848619 2.529803 2.443807 32 F 5.678021 7.013427 6.888805 2.519955 4.558004 26 27 28 29 30 26 O 0.000000 27 S 3.977389 0.000000 28 S 1.448158 2.810769 0.000000 29 O 4.538163 1.446917 3.253717 0.000000 30 O 2.511702 3.203127 1.446686 2.973111 0.000000 31 F 4.577939 1.652510 3.309020 2.443294 3.701443 32 F 2.435525 3.414698 1.650360 4.033621 2.439381 31 32 31 F 0.000000 32 F 3.063661 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.570494 -0.474431 -0.416973 2 6 0 -2.605885 -2.237991 -0.048421 3 1 0 -1.628995 -2.547473 0.327118 4 1 0 -3.360695 -2.436616 0.715083 5 1 0 -2.846191 -2.799617 -0.952996 6 6 0 -4.221315 0.062074 -0.921045 7 1 0 -4.897318 0.020706 -0.065016 8 1 0 -4.175670 1.085896 -1.295862 9 1 0 -4.594740 -0.592664 -1.710222 10 6 0 -1.457735 -0.207076 -1.813678 11 1 0 -1.229900 0.852812 -1.926337 12 1 0 -0.533992 -0.764843 -1.674554 13 1 0 -1.965998 -0.563239 -2.712533 14 6 0 -2.101213 0.429252 1.084876 15 1 0 -1.179100 -0.017763 1.455356 16 1 0 -2.887909 0.211558 1.814161 17 6 0 -1.921113 1.939360 0.882257 18 1 0 -2.871054 2.392835 0.584564 19 1 0 -1.205158 2.110572 0.078716 20 6 0 -1.394439 2.608005 2.150080 21 1 0 -0.418332 2.196356 2.423353 22 1 0 -1.272499 3.683844 1.997874 23 1 0 -2.074232 2.460052 2.994686 24 7 0 1.006384 0.109988 0.234601 25 8 0 1.081602 2.310046 -0.875334 26 8 0 0.553856 -1.868290 1.629077 27 16 0 1.909246 1.166457 -0.555609 28 16 0 1.562707 -1.289871 0.766052 29 8 0 3.254722 1.363338 -0.061138 30 8 0 2.959967 -1.341474 1.137404 31 9 0 2.128507 0.416775 -2.011868 32 9 0 1.483969 -2.221438 -0.593975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4974911 0.2817845 0.2431792 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.4029480949 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.3318636304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.3559877609 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000105 -0.001259 0.000464 Ang= -0.15 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 4.49D-15 for 2438 734. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 8.51D-13 for 2214 2122. Error on total polarization charges = 0.04257 SCF Done: E(RB3LYP) = -1931.62322068 A.U. after 11 cycles NFock= 11 Conv=0.62D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.14 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001566026 -0.000048728 -0.000536031 2 6 -0.000559919 -0.000427264 0.001148351 3 1 0.000327645 -0.000106123 0.000123295 4 1 -0.000105113 -0.000047272 -0.000138606 5 1 -0.000022992 0.000149462 -0.000221619 6 6 0.000275549 -0.000051769 0.000621236 7 1 -0.000017089 -0.000120312 -0.000126057 8 1 0.000124085 0.000089363 -0.000042836 9 1 0.000183579 -0.000028033 -0.000173321 10 6 0.001236357 0.000457327 0.000172223 11 1 -0.000396095 0.000288868 -0.000105451 12 1 -0.000702122 -0.000175550 0.000369857 13 1 0.000239388 -0.000052294 -0.000097685 14 6 0.001372895 0.001270826 -0.000738756 15 1 0.000347472 -0.000954700 -0.000440514 16 1 -0.000285585 0.000226860 0.000037417 17 6 0.000289479 -0.001271641 0.000643118 18 1 0.000009521 -0.000096603 -0.000217874 19 1 -0.000130532 0.000851238 -0.001498473 20 6 0.000047515 -0.000178962 0.000055892 21 1 0.000060255 -0.000026026 0.000155364 22 1 -0.000068566 -0.000005119 0.000046066 23 1 0.000003958 0.000044458 0.000216653 24 7 0.001379536 -0.000390196 0.000577722 25 8 -0.000213877 -0.001410424 0.001604683 26 8 -0.000184912 0.000290635 -0.000357966 27 16 -0.002855032 0.000278607 -0.001740233 28 16 -0.002733837 0.001948196 0.000068121 29 8 0.001240468 -0.000248399 0.000536783 30 8 0.001641766 -0.000291518 0.000135890 31 9 0.000297490 0.000200456 0.000486664 32 9 0.000764740 -0.000165360 -0.000563913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855032 RMS 0.000753988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617602 RMS 0.000337233 Search for a local minimum. Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 DE= -1.92D-04 DEPred=-1.34D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 6.6745D-01 3.1399D-01 Trust test= 1.44D+00 RLast= 1.05D-01 DXMaxT set to 3.97D-01 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00335 0.00375 0.00476 0.00538 Eigenvalues --- 0.00830 0.01004 0.01157 0.01437 0.02061 Eigenvalues --- 0.02121 0.02476 0.03037 0.03444 0.03625 Eigenvalues --- 0.03934 0.04098 0.04518 0.04604 0.04812 Eigenvalues --- 0.05285 0.05369 0.05484 0.05606 0.05666 Eigenvalues --- 0.06079 0.06136 0.06224 0.06337 0.06466 Eigenvalues --- 0.06772 0.06926 0.07384 0.07775 0.08446 Eigenvalues --- 0.09372 0.09538 0.10494 0.10942 0.11050 Eigenvalues --- 0.11552 0.11933 0.12498 0.13165 0.14067 Eigenvalues --- 0.14239 0.14482 0.15970 0.15997 0.16000 Eigenvalues --- 0.16006 0.16046 0.16158 0.16376 0.16541 Eigenvalues --- 0.17362 0.18592 0.18917 0.21043 0.22011 Eigenvalues --- 0.24455 0.24862 0.25102 0.25847 0.29012 Eigenvalues --- 0.29476 0.30396 0.32726 0.33241 0.34118 Eigenvalues --- 0.34218 0.34353 0.34555 0.34607 0.34660 Eigenvalues --- 0.34668 0.34698 0.34704 0.34714 0.34759 Eigenvalues --- 0.34952 0.36457 0.37930 0.42583 0.46815 Eigenvalues --- 0.55175 0.82300 0.92681 1.00806 1.12776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.54711593D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91757 -0.91757 Iteration 1 RMS(Cart)= 0.02157277 RMS(Int)= 0.00026829 Iteration 2 RMS(Cart)= 0.00025116 RMS(Int)= 0.00005559 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40530 0.00052 0.00450 -0.00062 0.00386 3.40916 R2 3.41572 -0.00063 -0.00107 0.00002 -0.00105 3.41467 R3 3.41225 0.00034 0.00040 -0.00057 -0.00024 3.41201 R4 3.42891 -0.00034 0.00184 -0.00305 -0.00117 3.42775 R5 2.06242 0.00040 0.00314 -0.00215 0.00087 2.06329 R6 2.06329 0.00000 0.00000 -0.00038 -0.00038 2.06291 R7 2.06268 0.00010 0.00000 0.00004 0.00003 2.06272 R8 4.97153 0.00000 -0.00796 0.04052 0.03244 5.00397 R9 2.06273 -0.00008 -0.00009 -0.00009 -0.00019 2.06254 R10 2.06213 0.00010 0.00032 0.00006 0.00038 2.06251 R11 2.06225 0.00008 0.00003 0.00013 0.00016 2.06241 R12 2.05968 0.00021 0.00036 -0.00005 0.00031 2.05999 R13 2.05604 -0.00028 -0.00061 -0.00033 -0.00088 2.05516 R14 2.06415 0.00000 -0.00133 0.00007 -0.00127 2.06289 R15 5.12721 0.00009 0.01258 0.04831 0.06098 5.18819 R16 2.05917 0.00011 0.00049 -0.00016 0.00032 2.05948 R17 2.06848 0.00019 -0.00035 0.00026 -0.00009 2.06840 R18 2.89931 -0.00104 0.00151 -0.00306 -0.00150 2.89781 R19 4.73673 -0.00036 -0.01655 0.00390 -0.01272 4.72402 R20 4.80220 -0.00047 -0.01815 -0.00292 -0.02106 4.78114 R21 2.06720 0.00002 -0.00035 -0.00011 -0.00046 2.06674 R22 2.05935 0.00018 0.00135 -0.00038 0.00106 2.06042 R23 2.88569 0.00033 0.00124 0.00121 0.00245 2.88814 R24 4.69751 -0.00085 -0.03827 -0.02445 -0.06262 4.63489 R25 2.06743 0.00011 0.00012 -0.00008 0.00004 2.06747 R26 2.06618 -0.00001 0.00031 -0.00040 -0.00008 2.06609 R27 2.06782 0.00014 -0.00007 0.00020 0.00013 2.06795 R28 3.02103 -0.00115 0.00129 0.00126 0.00246 3.02349 R29 3.01856 -0.00148 -0.00134 -0.00040 -0.00175 3.01681 R30 2.73522 -0.00127 0.00032 0.00005 0.00039 2.73561 R31 2.73662 0.00002 0.00169 0.00021 0.00192 2.73854 R32 2.73428 0.00129 -0.00197 0.00013 -0.00184 2.73244 R33 3.12279 -0.00046 -0.00037 -0.00017 -0.00054 3.12225 R34 2.73384 0.00162 -0.00186 0.00027 -0.00159 2.73225 R35 3.11873 0.00040 0.00848 0.00232 0.01083 3.12956 A1 1.90666 -0.00019 0.00079 0.00054 0.00127 1.90793 A2 1.89147 0.00048 -0.00127 0.00247 0.00114 1.89261 A3 1.89991 -0.00006 -0.00216 -0.00272 -0.00480 1.89511 A4 1.87881 0.00012 -0.00027 0.00228 0.00209 1.88090 A5 1.89569 0.00033 0.00088 0.00281 0.00368 1.89936 A6 1.99008 -0.00067 0.00206 -0.00516 -0.00316 1.98691 A7 1.90743 -0.00023 -0.00099 -0.00063 -0.00165 1.90578 A8 1.91201 0.00011 0.00116 0.00020 0.00137 1.91338 A9 1.91600 -0.00021 -0.00271 -0.00078 -0.00348 1.91251 A10 1.90349 0.00030 0.00068 0.00148 0.00217 1.90566 A11 1.91380 0.00004 0.00077 -0.00061 0.00015 1.91395 A12 1.91103 0.00001 0.00112 0.00035 0.00146 1.91250 A13 2.56763 0.00006 -0.00114 -0.00229 -0.00353 2.56410 A14 1.91311 0.00017 -0.00029 0.00138 0.00108 1.91419 A15 1.91354 -0.00016 -0.00045 -0.00097 -0.00142 1.91211 A16 1.91358 -0.00024 -0.00171 0.00039 -0.00132 1.91225 A17 1.90798 0.00008 0.00091 0.00006 0.00097 1.90895 A18 1.90971 0.00006 0.00134 -0.00030 0.00104 1.91076 A19 1.90586 0.00009 0.00022 -0.00056 -0.00035 1.90551 A20 1.93131 -0.00026 -0.00103 -0.00153 -0.00257 1.92873 A21 1.92666 -0.00007 -0.00586 -0.00399 -0.00997 1.91669 A22 1.87705 0.00026 0.00114 0.00252 0.00369 1.88074 A23 1.91161 0.00032 -0.00168 0.00063 -0.00111 1.91050 A24 1.90634 -0.00008 0.00279 0.00124 0.00402 1.91037 A25 1.91042 -0.00018 0.00490 0.00123 0.00619 1.91661 A26 2.84938 0.00060 0.00904 0.01979 0.02885 2.87823 A27 1.87126 0.00003 -0.00259 -0.00459 -0.00725 1.86401 A28 1.84059 -0.00006 -0.00476 0.00086 -0.00392 1.83666 A29 1.99462 0.00011 0.00655 0.00132 0.00796 2.00258 A30 1.87558 0.00001 0.00067 0.00012 0.00086 1.87644 A31 1.92766 0.00006 0.00168 0.00342 0.00505 1.93272 A32 1.94777 -0.00015 -0.00207 -0.00145 -0.00353 1.94423 A33 2.15477 0.00026 -0.00213 0.00061 -0.00170 2.15307 A34 2.68841 0.00019 0.00695 0.01616 0.02313 2.71154 A35 1.01905 -0.00016 0.00256 -0.00028 0.00229 1.02134 A36 1.91987 0.00008 -0.00131 -0.00098 -0.00238 1.91749 A37 1.90618 0.00014 0.00896 0.00155 0.01070 1.91688 A38 1.94102 -0.00046 -0.00277 -0.00126 -0.00405 1.93697 A39 1.88045 -0.00027 0.00008 -0.00069 -0.00064 1.87981 A40 1.92190 0.00022 -0.00006 0.00147 0.00143 1.92333 A41 1.89315 0.00031 -0.00473 -0.00005 -0.00489 1.88826 A42 2.69051 -0.00118 -0.00663 -0.01881 -0.02550 2.66501 A43 1.92874 0.00011 -0.00119 -0.00011 -0.00131 1.92743 A44 1.93236 -0.00004 0.00066 -0.00065 0.00002 1.93238 A45 1.94697 0.00020 -0.00030 0.00136 0.00107 1.94804 A46 1.88126 -0.00002 0.00096 0.00015 0.00111 1.88237 A47 1.88663 -0.00016 -0.00013 -0.00030 -0.00043 1.88619 A48 1.88575 -0.00010 0.00006 -0.00049 -0.00044 1.88531 A49 2.44468 -0.00021 0.00088 -0.00298 -0.00217 2.44251 A50 1.66791 0.00020 0.00058 -0.00091 -0.00033 1.66758 A51 2.14945 0.00000 -0.00132 0.00373 0.00249 2.15195 A52 1.95826 0.00081 0.01349 0.00884 0.02254 1.98080 A53 1.14653 -0.00005 0.00041 -0.00953 -0.00908 1.13744 A54 1.96732 0.00033 0.00334 0.00867 0.01199 1.97931 A55 1.71477 -0.00013 0.00069 0.00152 0.00216 1.71692 A56 1.88428 -0.00019 -0.00674 -0.00217 -0.00895 1.87533 A57 2.03327 -0.00062 0.00132 -0.00075 0.00063 2.03391 A58 1.78311 0.00043 0.00147 0.00104 0.00248 1.78560 A59 2.09405 0.00048 0.00568 0.00077 0.00645 2.10050 A60 1.81279 0.00035 0.00045 0.00214 0.00263 1.81542 A61 1.81265 -0.00032 -0.00242 -0.00030 -0.00273 1.80992 A62 1.88145 0.00009 -0.00383 -0.00036 -0.00421 1.87724 A63 2.04097 -0.00002 0.00429 -0.00124 0.00311 2.04408 A64 1.77612 -0.00011 0.00216 0.00068 0.00275 1.77887 A65 2.10090 0.00006 0.00054 0.00032 0.00080 2.10170 A66 1.80536 0.00034 -0.00056 0.00355 0.00310 1.80846 A67 1.81057 -0.00038 -0.00275 -0.00225 -0.00499 1.80557 A68 1.63149 -0.00042 -0.00462 -0.01753 -0.02210 1.60939 D1 -3.06849 -0.00025 -0.00015 -0.00515 -0.00528 -3.07377 D2 -0.98394 0.00004 0.00079 -0.00360 -0.00280 -0.98675 D3 1.11510 -0.00002 0.00121 -0.00353 -0.00231 1.11279 D4 1.17231 -0.00056 0.00045 -0.00955 -0.00912 1.16319 D5 -3.02633 -0.00027 0.00138 -0.00800 -0.00664 -3.03297 D6 -0.92729 -0.00032 0.00180 -0.00793 -0.00615 -0.93344 D7 -1.00103 0.00000 0.00011 -0.00303 -0.00291 -1.00394 D8 1.08352 0.00029 0.00104 -0.00148 -0.00043 1.08309 D9 -3.10062 0.00023 0.00146 -0.00141 0.00006 -3.10056 D10 1.20239 -0.00026 -0.00595 -0.00492 -0.01084 1.19155 D11 -2.98634 -0.00016 -0.00529 -0.00460 -0.00986 -2.99620 D12 -0.89421 -0.00029 -0.00636 -0.00564 -0.01197 -0.90618 D13 -3.03041 0.00027 -0.00719 -0.00042 -0.00762 -3.03803 D14 -0.93596 0.00038 -0.00653 -0.00010 -0.00664 -0.94260 D15 1.15617 0.00024 -0.00760 -0.00114 -0.00875 1.14742 D16 -0.86770 -0.00026 -0.00431 -0.00359 -0.00793 -0.87563 D17 1.22675 -0.00016 -0.00365 -0.00327 -0.00695 1.21980 D18 -2.96431 -0.00030 -0.00472 -0.00431 -0.00906 -2.97337 D19 -2.91712 -0.00007 0.00139 -0.00534 -0.00400 -2.92112 D20 -0.79805 0.00011 -0.00538 -0.00824 -0.01365 -0.81170 D21 1.28514 0.00002 -0.00211 -0.00750 -0.00966 1.27549 D22 1.30585 -0.00017 0.00128 -0.00855 -0.00727 1.29859 D23 -2.85826 0.00002 -0.00549 -0.01144 -0.01692 -2.87517 D24 -0.77506 -0.00008 -0.00221 -0.01071 -0.01292 -0.78798 D25 -0.79842 -0.00024 -0.00094 -0.01044 -0.01138 -0.80980 D26 1.32065 -0.00006 -0.00770 -0.01333 -0.02103 1.29962 D27 -2.87934 -0.00016 -0.00443 -0.01260 -0.01704 -2.89638 D28 0.91662 0.00001 -0.00409 0.00075 -0.00320 0.91341 D29 -1.07843 0.00002 -0.00146 0.00224 0.00080 -1.07762 D30 3.05906 0.00019 0.00046 0.00263 0.00315 3.06220 D31 2.99096 -0.00007 -0.00387 0.00146 -0.00232 2.98865 D32 0.99592 -0.00006 -0.00124 0.00295 0.00169 0.99761 D33 -1.14978 0.00011 0.00068 0.00333 0.00403 -1.14575 D34 -1.19740 -0.00011 -0.00226 0.00301 0.00089 -1.19651 D35 3.09074 -0.00010 0.00036 0.00450 0.00490 3.09564 D36 0.94504 0.00006 0.00229 0.00488 0.00724 0.95228 D37 0.51853 0.00010 0.00552 0.00126 0.00676 0.52529 D38 -1.57128 -0.00007 0.00428 0.00050 0.00478 -1.56650 D39 2.61947 -0.00028 0.00204 -0.00046 0.00157 2.62104 D40 0.01966 -0.00012 -0.00464 0.00093 -0.00382 0.01585 D41 -1.53268 0.00021 -0.00408 0.00720 0.00319 -1.52949 D42 -0.23116 0.00010 0.00488 -0.00034 0.00450 -0.22666 D43 1.89956 -0.00006 -0.00138 -0.00444 -0.00583 1.89372 D44 -2.29402 -0.00007 0.00399 -0.00178 0.00222 -2.29180 D45 -0.79396 0.00002 0.00203 0.00908 0.01110 -0.78286 D46 1.16388 0.00038 0.00930 0.01345 0.02271 1.18659 D47 -0.32884 0.00012 0.00413 0.00476 0.00894 -0.31990 D48 3.13529 0.00032 0.00292 0.01233 0.01520 -3.13269 D49 1.64257 0.00007 -0.00226 0.00364 0.00143 1.64400 D50 -1.01953 0.00017 0.00182 0.01270 0.01447 -1.00506 D51 -2.51225 -0.00008 -0.00335 0.00401 0.00069 -2.51155 D52 1.10588 -0.00008 0.00846 0.01347 0.02191 1.12779 D53 -0.95453 0.00012 0.00380 0.01396 0.01767 -0.93686 D54 -3.04334 -0.00006 0.00559 0.01380 0.01937 -3.02397 D55 -3.06582 0.00009 0.01093 0.01099 0.02190 -3.04392 D56 1.15696 0.00029 0.00627 0.01147 0.01766 1.17462 D57 -0.93185 0.00011 0.00806 0.01132 0.01937 -0.91249 D58 -0.98057 0.00004 0.01154 0.01248 0.02403 -0.95654 D59 -3.04098 0.00024 0.00689 0.01297 0.01979 -3.02119 D60 1.15339 0.00006 0.00868 0.01281 0.02149 1.17489 D61 0.77110 -0.00010 -0.01128 -0.02343 -0.03475 0.73635 D62 -2.60558 -0.00014 -0.01070 -0.02357 -0.03426 -2.63985 D63 -2.90866 0.00006 -0.00205 -0.00414 -0.00623 -2.91489 D64 -0.00215 0.00002 -0.00147 -0.00427 -0.00575 -0.00790 D65 -0.15237 -0.00019 -0.00288 -0.00636 -0.00929 -0.16166 D66 1.78962 0.00023 0.00049 0.00270 0.00318 1.79281 D67 -1.93961 -0.00045 -0.00174 -0.00432 -0.00610 -1.94571 D68 0.00238 -0.00002 0.00163 0.00474 0.00637 0.00875 D69 -1.42806 0.00025 0.02891 -0.02208 0.00678 -1.42128 D70 2.77017 0.00023 0.02542 -0.02137 0.00393 2.77410 D71 0.69006 -0.00004 0.02808 -0.02271 0.00528 0.69534 D72 1.06197 0.00004 0.00744 0.00225 0.00976 1.07173 D73 -3.13812 0.00007 0.00829 0.00195 0.01031 -3.12781 D74 -1.03740 0.00004 0.00861 0.00180 0.01049 -1.02692 D75 -3.08843 -0.00001 0.00385 0.00116 0.00500 -3.08343 D76 -1.00533 0.00001 0.00470 0.00086 0.00555 -0.99978 D77 1.09539 -0.00002 0.00502 0.00071 0.00572 1.10111 D78 -1.03458 -0.00004 0.00111 0.00113 0.00217 -1.03241 D79 1.04852 -0.00002 0.00196 0.00084 0.00272 1.05124 D80 -3.13395 -0.00004 0.00228 0.00069 0.00289 -3.13105 D81 0.89845 0.00009 -0.03372 0.02085 -0.01291 0.88554 D82 -0.27765 0.00026 0.00855 0.01669 0.02528 -0.25237 D83 2.13906 0.00013 0.01114 0.01466 0.02584 2.16490 D84 -2.18220 -0.00025 0.00973 0.01463 0.02440 -2.15779 D85 -3.13867 0.00030 0.00759 0.01758 0.02518 -3.11349 D86 -0.72195 0.00017 0.01017 0.01555 0.02574 -0.69621 D87 1.23997 -0.00021 0.00877 0.01552 0.02430 1.26427 D88 0.00337 -0.00003 0.00230 0.00670 0.00897 0.01233 D89 -2.42894 -0.00021 0.00123 0.00796 0.00920 -2.41974 D90 1.89588 0.00032 0.00132 0.01077 0.01211 1.90800 D91 2.96542 -0.00011 0.00309 0.00551 0.00857 2.97399 D92 0.53311 -0.00028 0.00202 0.00677 0.00880 0.54191 D93 -1.42525 0.00025 0.00211 0.00957 0.01172 -1.41353 D94 0.06660 -0.00056 -0.00145 -0.01274 -0.01410 0.05250 D95 -2.32031 0.00012 -0.00174 -0.00981 -0.01147 -2.33178 D96 1.95069 0.00000 -0.00208 -0.01147 -0.01351 1.93717 D97 1.16655 -0.00008 -0.00164 -0.01656 -0.01821 1.14834 D98 -2.71327 0.00007 0.00119 -0.01864 -0.01745 -2.73072 D99 -0.70566 -0.00013 -0.00246 -0.01865 -0.02105 -0.72671 D100 -0.00334 0.00003 -0.00228 -0.00665 -0.00892 -0.01226 D101 2.40002 0.00018 0.00054 -0.00873 -0.00815 2.39187 D102 -1.87556 -0.00002 -0.00310 -0.00874 -0.01175 -1.88731 D103 -0.46284 -0.00041 -0.00105 -0.00937 -0.01027 -0.47310 D104 1.48783 -0.00024 -0.00462 -0.00839 -0.01286 1.47496 D105 -2.58905 -0.00019 -0.00559 -0.00739 -0.01285 -2.60191 Item Value Threshold Converged? Maximum Force 0.001618 0.000002 NO RMS Force 0.000337 0.000001 NO Maximum Displacement 0.103050 0.000006 NO RMS Displacement 0.021624 0.000004 NO Predicted change in Energy=-1.434725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.185775 -0.574402 -0.031816 2 6 0 0.160720 -2.330146 0.382106 3 1 0 1.134696 -2.618461 0.782564 4 1 0 -0.606827 -2.518454 1.135169 5 1 0 -0.055301 -2.914251 -0.514343 6 6 0 -1.457400 -0.067708 -0.587117 7 1 0 -2.155920 -0.104257 0.250734 8 1 0 -1.413217 0.950549 -0.977536 9 1 0 -1.799875 -0.739612 -1.376023 10 6 0 1.331821 -0.327705 -1.405048 11 1 0 1.544811 0.732974 -1.538889 12 1 0 2.259177 -0.861983 -1.211900 13 1 0 0.859579 -0.720441 -2.307493 14 6 0 0.615171 0.364924 1.459313 15 1 0 1.531750 -0.072811 1.854286 16 1 0 -0.186065 0.152053 2.173976 17 6 0 0.784009 1.873354 1.241105 18 1 0 -0.170450 2.314435 0.940149 19 1 0 1.500043 2.053137 0.438743 20 6 0 1.304430 2.554431 2.506453 21 1 0 2.287003 2.156959 2.777623 22 1 0 1.409937 3.631428 2.350515 23 1 0 0.629889 2.399577 3.354116 24 7 0 3.740239 0.081267 0.693230 25 8 0 3.779748 2.261888 -0.441592 26 8 0 3.293054 -1.869408 2.121315 27 16 0 4.633699 1.143021 -0.103190 28 16 0 4.318729 -1.286084 1.279989 29 8 0 5.969883 1.369953 0.400659 30 8 0 5.701442 -1.289205 1.702561 31 9 0 4.884270 0.379849 -1.547011 32 9 0 4.323326 -2.258732 -0.060376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804050 0.000000 3 H 2.396214 1.091844 0.000000 4 H 2.401959 1.091647 1.779673 0.000000 5 H 2.401217 1.091542 1.784812 1.783740 0.000000 6 C 1.806965 2.945561 3.886043 3.113823 3.173953 7 H 2.405080 3.215379 4.175191 3.001709 3.590823 8 H 2.403464 3.884439 4.725214 4.140986 4.122518 9 H 2.403537 3.076483 4.098936 3.300564 2.918062 10 C 1.805560 2.928339 3.173652 3.874331 3.067194 11 H 2.414018 3.871516 4.097494 4.727782 4.112457 12 H 2.402977 3.016601 2.885751 4.057907 3.170993 13 H 2.377824 3.211464 3.636843 4.151520 2.977448 14 C 1.813885 2.937738 3.102979 3.148367 3.885594 15 H 2.370785 3.023673 2.790443 3.327432 4.025284 16 H 2.351918 3.080969 3.369894 2.896164 4.079997 17 C 2.823070 4.335410 4.528757 4.607996 5.167901 18 H 3.068712 4.689693 5.105067 4.856467 5.428440 19 H 2.975347 4.583685 4.698459 5.081668 5.291731 20 C 4.181363 5.447937 5.455219 5.591734 6.393791 21 H 4.446171 5.513048 5.302142 5.738588 6.483873 22 H 4.986289 6.401214 6.449444 6.585244 7.293849 23 H 4.528391 5.605644 5.661132 5.535361 6.608421 24 N 3.686435 4.327200 3.753047 5.084372 4.983722 25 O 4.596640 5.904458 5.684423 6.676817 6.442461 26 O 3.996022 3.612291 2.647988 4.074656 4.387468 27 S 4.768507 5.683832 5.213092 6.511762 6.214276 28 S 4.394159 4.380103 3.487223 5.079450 5.000270 29 O 6.117471 6.887485 6.279516 7.675437 7.449461 30 O 5.825941 5.790230 4.844428 6.451918 6.379305 31 F 5.028148 5.777326 5.336299 6.763609 6.026348 32 F 4.467338 4.186666 3.317726 5.079684 4.450636 6 7 8 9 10 6 C 0.000000 7 H 1.091449 0.000000 8 H 1.091433 1.781256 0.000000 9 H 1.091382 1.782353 1.779027 0.000000 10 C 2.918280 3.867284 3.058093 3.158801 0.000000 11 H 3.249651 4.195131 3.018673 3.658136 1.090101 12 H 3.851515 4.712381 4.102033 4.064211 1.087543 13 H 2.958740 4.002180 3.118749 2.817925 1.091632 14 C 2.944587 3.059369 3.224212 3.884787 3.032801 15 H 3.859467 4.021353 4.211806 4.688202 3.275393 16 H 3.047658 2.764939 3.474986 4.000242 3.917086 17 C 3.483394 3.678990 3.256031 4.511475 3.485238 18 H 3.108599 3.204288 2.661235 4.164959 3.838968 19 H 3.781116 4.249208 3.421788 4.688526 3.016003 20 C 4.906474 4.912323 4.700662 5.963308 4.858734 21 H 5.503742 5.589082 5.408167 6.507339 4.957889 22 H 5.525840 5.574922 5.121839 6.579966 5.457571 23 H 5.096821 4.864247 5.003716 6.175149 5.529956 24 N 5.355084 5.915650 5.486822 5.970637 3.220327 25 O 5.733752 6.427294 5.382725 6.404244 3.691421 26 O 5.757476 6.025459 6.301112 6.280584 4.319550 27 S 6.229088 6.912300 6.112832 6.823143 3.841909 28 S 6.191461 6.661619 6.553942 6.692559 4.129108 29 O 7.629358 8.259810 7.522333 8.244756 5.258730 30 O 7.614702 8.077750 7.925767 8.127083 5.447505 31 F 6.429501 7.282207 6.348885 6.779397 3.625008 32 F 6.204420 6.835143 6.636911 6.444551 3.806062 11 12 13 14 15 11 H 0.000000 12 H 1.777957 0.000000 13 H 1.781210 1.783040 0.000000 14 C 3.160523 3.368002 3.927668 0.000000 15 H 3.487564 3.248606 4.265166 1.089832 0.000000 16 H 4.137484 4.297864 4.683821 1.094549 1.761719 17 C 3.099622 3.959220 4.396138 1.533454 2.173170 18 H 3.404229 4.541370 4.562742 2.165023 3.071169 19 H 2.378206 3.434943 3.955343 2.162088 2.554296 20 C 4.443004 5.139025 5.839243 2.522999 2.716505 21 H 4.605525 5.003107 6.014597 2.782868 2.528801 22 H 4.852493 5.796788 6.398335 3.477922 3.739314 23 H 5.249395 5.843018 6.468468 2.780343 3.029117 24 N 3.197965 2.590904 4.236186 3.230076 2.499843 25 O 2.921743 3.558663 4.572008 4.150477 3.971823 26 O 4.819319 3.632372 5.182303 3.549866 2.530070 27 S 3.430831 3.299642 4.751360 4.381258 3.864201 28 S 4.440416 3.260541 5.015546 4.058858 3.093397 29 O 4.873279 4.620739 6.149719 5.550115 4.887907 30 O 5.645688 4.530540 6.312501 5.354014 4.346144 31 F 3.358087 2.923279 4.241121 5.221438 4.797200 32 F 4.342402 2.745473 4.406066 4.789931 4.029526 16 17 18 19 20 16 H 0.000000 17 C 2.184988 0.000000 18 H 2.489673 1.093672 0.000000 19 H 3.077031 1.090326 1.763585 0.000000 20 C 2.846672 1.528335 2.164758 2.136582 0.000000 21 H 3.240387 2.168020 3.072488 2.469908 1.094060 22 H 3.832028 2.171036 2.494238 2.480724 1.093329 23 H 2.666436 2.182997 2.544607 3.062121 1.094311 24 N 4.196842 3.500148 4.510155 2.995248 3.916310 25 O 5.198103 3.457872 4.185216 2.452676 3.860537 26 O 4.024096 4.591116 5.558377 4.629503 4.865523 27 S 5.421958 4.142539 5.053772 3.307839 4.459411 28 S 4.812548 4.741077 5.764717 4.450066 5.033862 29 O 6.521015 5.277599 6.235927 4.521909 5.253933 30 O 6.079654 5.864799 6.931566 5.515454 5.895209 31 F 6.293325 5.178445 5.956407 4.265689 5.828777 32 F 5.580217 5.594171 6.489139 5.178056 6.234492 21 22 23 24 25 21 H 0.000000 22 H 1.767971 0.000000 23 H 1.771224 1.770069 0.000000 24 N 3.281019 4.558568 4.704163 0.000000 25 O 3.550020 3.909923 4.934365 2.458555 0.000000 26 O 4.201727 5.818750 5.180394 2.458563 4.885997 27 S 3.851510 4.754521 5.437130 1.599962 1.447623 28 S 4.269117 5.812832 5.611919 1.596429 3.980258 29 O 4.453419 5.450625 6.188584 2.591838 2.510305 30 O 4.968923 6.561210 6.485013 2.596779 4.571713 31 F 5.348493 6.150972 6.797066 2.533109 2.446220 32 F 5.630202 6.999586 6.855660 2.526561 4.569115 26 27 28 29 30 26 O 0.000000 27 S 3.977496 0.000000 28 S 1.449173 2.812995 0.000000 29 O 4.540873 1.445943 3.248702 0.000000 30 O 2.512434 3.211936 1.445846 2.972899 0.000000 31 F 4.587782 1.652222 3.329731 2.439730 3.743425 32 F 2.443933 3.416151 1.656093 4.011366 2.438675 31 32 31 F 0.000000 32 F 3.080074 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.581126 -0.465675 -0.415806 2 6 0 -2.629134 -2.232305 -0.053442 3 1 0 -1.650356 -2.550729 0.310869 4 1 0 -3.379257 -2.428790 0.714933 5 1 0 -2.881057 -2.785014 -0.960367 6 6 0 -4.228702 0.088182 -0.909624 7 1 0 -4.904544 0.039516 -0.053978 8 1 0 -4.175352 1.116724 -1.270848 9 1 0 -4.605773 -0.553140 -1.708147 10 6 0 -1.468599 -0.199256 -1.812714 11 1 0 -1.238666 0.860798 -1.921048 12 1 0 -0.546914 -0.756376 -1.661508 13 1 0 -1.973021 -0.555738 -2.712792 14 6 0 -2.092682 0.420138 1.089829 15 1 0 -1.174341 -0.046373 1.445850 16 1 0 -2.878009 0.200891 1.820054 17 6 0 -1.900436 1.931027 0.911675 18 1 0 -2.853990 2.398761 0.650755 19 1 0 -1.203316 2.121441 0.095233 20 6 0 -1.332264 2.563844 2.181531 21 1 0 -0.350577 2.140062 2.413192 22 1 0 -1.210040 3.642882 2.054612 23 1 0 -1.986183 2.396202 3.042810 24 7 0 1.004038 0.101205 0.228435 25 8 0 1.055012 2.313875 -0.842072 26 8 0 0.558166 -1.882857 1.610183 27 16 0 1.895891 1.169536 -0.560962 28 16 0 1.571571 -1.293780 0.758067 29 8 0 3.249582 1.356140 -0.088259 30 8 0 2.965036 -1.335508 1.141454 31 9 0 2.091769 0.445612 -2.033172 32 9 0 1.520359 -2.225557 -0.610075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4975531 0.2816599 0.2436986 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.3629255346 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.2917881739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.3158023822 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004237 -0.002957 0.000445 Ang= -0.59 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17598252. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1274 693. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-13 for 2401 2329. Error on total polarization charges = 0.04250 SCF Done: E(RB3LYP) = -1931.62340797 A.U. after 12 cycles NFock= 12 Conv=0.20D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.07 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001447280 -0.000418844 -0.000221515 2 6 -0.000225735 0.000407376 0.000392598 3 1 0.000088751 -0.000068814 0.000128577 4 1 -0.000123674 -0.000022256 -0.000099782 5 1 -0.000089776 -0.000092601 -0.000068480 6 6 0.000458868 -0.000098851 0.000543702 7 1 -0.000044198 -0.000110793 -0.000125952 8 1 0.000011156 0.000021257 -0.000026686 9 1 0.000085251 0.000004978 -0.000118812 10 6 0.001110928 0.000735173 0.001352639 11 1 -0.000530164 0.000186079 -0.000294483 12 1 -0.000274721 -0.000478305 -0.000353664 13 1 0.000311749 -0.000179774 -0.000356727 14 6 0.001087873 0.000693925 -0.001051900 15 1 0.000321640 -0.000414771 -0.000187324 16 1 -0.000091040 0.000206363 0.000345221 17 6 0.000730170 -0.000473865 0.001024307 18 1 -0.000096686 0.000160450 -0.000141962 19 1 -0.000683493 -0.000162524 -0.001380525 20 6 -0.000178931 -0.000329492 -0.000323371 21 1 0.000012215 0.000098675 0.000097094 22 1 0.000034438 0.000005767 0.000101448 23 1 -0.000023232 0.000047731 0.000112007 24 7 0.002269778 -0.000428844 -0.000054966 25 8 0.001017407 -0.000950987 0.000913446 26 8 0.000761839 0.000145664 -0.001159736 27 16 -0.004923525 -0.000439588 -0.001158457 28 16 -0.004310668 0.000350796 -0.001213965 29 8 0.002121415 0.000376055 0.000906764 30 8 0.002498235 0.000001314 0.000744353 31 9 -0.000013672 0.000189672 0.000645774 32 9 0.000135085 0.001039035 0.001030377 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923525 RMS 0.000950434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603159 RMS 0.000402612 Search for a local minimum. Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 DE= -1.87D-04 DEPred=-1.43D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 6.6745D-01 5.3134D-01 Trust test= 1.31D+00 RLast= 1.77D-01 DXMaxT set to 5.31D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00322 0.00375 0.00476 0.00571 Eigenvalues --- 0.00751 0.00978 0.01101 0.01314 0.02024 Eigenvalues --- 0.02147 0.02513 0.03032 0.03464 0.03606 Eigenvalues --- 0.03914 0.04098 0.04528 0.04618 0.04760 Eigenvalues --- 0.05269 0.05377 0.05481 0.05611 0.05697 Eigenvalues --- 0.06111 0.06137 0.06258 0.06340 0.06487 Eigenvalues --- 0.06841 0.06972 0.07444 0.07589 0.08473 Eigenvalues --- 0.09280 0.09534 0.10487 0.10889 0.11000 Eigenvalues --- 0.11549 0.11972 0.12439 0.13066 0.14062 Eigenvalues --- 0.14226 0.14388 0.15992 0.15997 0.16004 Eigenvalues --- 0.16021 0.16047 0.16147 0.16358 0.16648 Eigenvalues --- 0.17456 0.18612 0.18985 0.20891 0.22757 Eigenvalues --- 0.24712 0.24884 0.25335 0.26024 0.29055 Eigenvalues --- 0.29582 0.30402 0.32805 0.33260 0.34118 Eigenvalues --- 0.34217 0.34354 0.34553 0.34615 0.34666 Eigenvalues --- 0.34670 0.34698 0.34704 0.34714 0.34764 Eigenvalues --- 0.34990 0.36681 0.40104 0.42777 0.46730 Eigenvalues --- 0.55290 0.83731 0.92541 1.00832 1.18335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.62229361D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61528 -0.85911 0.24383 Iteration 1 RMS(Cart)= 0.02063598 RMS(Int)= 0.00018927 Iteration 2 RMS(Cart)= 0.00023407 RMS(Int)= 0.00006363 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40916 -0.00016 0.00118 -0.00081 0.00036 3.40952 R2 3.41467 -0.00059 -0.00036 -0.00164 -0.00200 3.41267 R3 3.41201 0.00017 -0.00025 -0.00011 -0.00041 3.41160 R4 3.42775 -0.00037 -0.00121 0.00024 -0.00095 3.42680 R5 2.06329 0.00023 -0.00030 0.00066 0.00028 2.06357 R6 2.06291 0.00003 -0.00023 0.00002 -0.00021 2.06270 R7 2.06272 0.00012 0.00002 0.00022 0.00024 2.06295 R8 5.00397 0.00002 0.02207 0.00891 0.03089 5.03486 R9 2.06254 -0.00006 -0.00009 -0.00007 -0.00016 2.06238 R10 2.06251 0.00003 0.00015 0.00010 0.00025 2.06276 R11 2.06241 0.00005 0.00009 0.00003 0.00012 2.06254 R12 2.05999 0.00011 0.00010 -0.00005 0.00005 2.06004 R13 2.05516 -0.00015 -0.00038 0.00001 -0.00030 2.05486 R14 2.06289 0.00023 -0.00042 0.00015 -0.00028 2.06261 R15 5.18819 -0.00009 0.03417 0.01800 0.05226 5.24045 R16 2.05948 0.00002 0.00006 0.00030 0.00032 2.05981 R17 2.06840 0.00025 0.00004 0.00026 0.00030 2.06870 R18 2.89781 -0.00062 -0.00132 0.00060 -0.00077 2.89704 R19 4.72402 -0.00047 -0.00343 -0.00701 -0.01039 4.71363 R20 4.78114 -0.00027 -0.00813 -0.00415 -0.01230 4.76884 R21 2.06674 0.00018 -0.00019 0.00036 0.00017 2.06691 R22 2.06042 0.00011 0.00029 -0.00008 0.00018 2.06060 R23 2.88814 -0.00012 0.00118 -0.00071 0.00047 2.88860 R24 4.63489 -0.00028 -0.02836 -0.01870 -0.04707 4.58781 R25 2.06747 0.00001 -0.00001 -0.00017 -0.00017 2.06730 R26 2.06609 0.00000 -0.00014 0.00013 0.00000 2.06609 R27 2.06795 0.00009 0.00010 -0.00005 0.00005 2.06800 R28 3.02349 -0.00192 0.00117 -0.00188 -0.00067 3.02282 R29 3.01681 -0.00150 -0.00072 -0.00230 -0.00303 3.01379 R30 2.73561 -0.00152 0.00016 -0.00066 -0.00046 2.73515 R31 2.73854 -0.00107 0.00073 -0.00075 0.00000 2.73854 R32 2.73244 0.00233 -0.00061 0.00105 0.00044 2.73287 R33 3.12225 -0.00064 -0.00024 -0.00124 -0.00148 3.12077 R34 2.73225 0.00260 -0.00048 0.00114 0.00066 2.73292 R35 3.12956 -0.00136 0.00441 -0.00082 0.00364 3.13320 A1 1.90793 -0.00030 0.00057 -0.00052 -0.00001 1.90792 A2 1.89261 0.00037 0.00104 0.00032 0.00130 1.89391 A3 1.89511 0.00010 -0.00238 -0.00027 -0.00258 1.89254 A4 1.88090 0.00024 0.00135 0.00159 0.00303 1.88393 A5 1.89936 0.00030 0.00203 0.00181 0.00387 1.90323 A6 1.98691 -0.00071 -0.00249 -0.00289 -0.00547 1.98144 A7 1.90578 -0.00012 -0.00075 -0.00019 -0.00097 1.90481 A8 1.91338 -0.00001 0.00053 -0.00066 -0.00011 1.91327 A9 1.91251 0.00005 -0.00142 0.00086 -0.00056 1.91195 A10 1.90566 0.00022 0.00116 0.00069 0.00186 1.90752 A11 1.91395 -0.00006 -0.00011 -0.00001 -0.00011 1.91383 A12 1.91250 -0.00008 0.00060 -0.00069 -0.00009 1.91240 A13 2.56410 0.00004 -0.00187 -0.00118 -0.00315 2.56095 A14 1.91419 0.00014 0.00074 0.00020 0.00095 1.91514 A15 1.91211 -0.00001 -0.00075 0.00057 -0.00018 1.91193 A16 1.91225 -0.00012 -0.00036 -0.00062 -0.00098 1.91127 A17 1.90895 0.00000 0.00035 0.00025 0.00061 1.90956 A18 1.91076 -0.00001 0.00028 0.00004 0.00033 1.91109 A19 1.90551 0.00000 -0.00027 -0.00045 -0.00072 1.90479 A20 1.92873 -0.00022 -0.00131 -0.00064 -0.00193 1.92680 A21 1.91669 0.00011 -0.00457 -0.00112 -0.00581 1.91089 A22 1.88074 0.00032 0.00197 0.00193 0.00393 1.88467 A23 1.91050 0.00031 -0.00024 0.00163 0.00137 1.91187 A24 1.91037 -0.00017 0.00173 -0.00091 0.00081 1.91118 A25 1.91661 -0.00037 0.00251 -0.00091 0.00167 1.91828 A26 2.87823 -0.00011 0.01535 0.00841 0.02373 2.90196 A27 1.86401 0.00007 -0.00377 -0.00290 -0.00669 1.85732 A28 1.83666 0.00010 -0.00115 0.00139 0.00020 1.83687 A29 2.00258 -0.00009 0.00316 0.00298 0.00619 2.00877 A30 1.87644 -0.00016 0.00035 -0.00197 -0.00154 1.87490 A31 1.93272 0.00016 0.00266 0.00113 0.00365 1.93637 A32 1.94423 -0.00009 -0.00163 -0.00100 -0.00257 1.94167 A33 2.15307 0.00038 -0.00048 0.00119 0.00053 2.15360 A34 2.71154 0.00005 0.01239 0.00711 0.01947 2.73101 A35 1.02134 -0.00028 0.00073 0.00098 0.00169 1.02303 A36 1.91749 0.00011 -0.00111 0.00138 0.00033 1.91782 A37 1.91688 -0.00001 0.00420 0.00102 0.00499 1.92187 A38 1.93697 -0.00021 -0.00176 -0.00082 -0.00252 1.93445 A39 1.87981 -0.00020 -0.00041 0.00026 -0.00012 1.87970 A40 1.92333 0.00002 0.00090 -0.00084 0.00000 1.92333 A41 1.88826 0.00029 -0.00175 -0.00099 -0.00261 1.88565 A42 2.66501 -0.00127 -0.01393 -0.01389 -0.02772 2.63729 A43 1.92743 0.00015 -0.00049 0.00003 -0.00046 1.92698 A44 1.93238 0.00010 -0.00017 0.00143 0.00127 1.93364 A45 1.94804 0.00007 0.00074 -0.00057 0.00017 1.94821 A46 1.88237 -0.00014 0.00043 -0.00065 -0.00022 1.88215 A47 1.88619 -0.00010 -0.00023 0.00006 -0.00017 1.88602 A48 1.88531 -0.00010 -0.00029 -0.00035 -0.00063 1.88468 A49 2.44251 -0.00061 -0.00157 -0.00133 -0.00299 2.43952 A50 1.66758 0.00007 -0.00036 -0.00011 -0.00048 1.66710 A51 2.15195 0.00054 0.00189 0.00151 0.00351 2.15546 A52 1.98080 0.00024 0.01028 0.00171 0.01188 1.99268 A53 1.13744 -0.00005 -0.00570 -0.00269 -0.00831 1.12913 A54 1.97931 0.00034 0.00649 0.00870 0.01518 1.99449 A55 1.71692 -0.00012 0.00115 -0.00159 -0.00045 1.71648 A56 1.87533 0.00069 -0.00372 0.00114 -0.00261 1.87272 A57 2.03391 -0.00044 0.00004 0.00083 0.00080 2.03471 A58 1.78560 -0.00010 0.00114 -0.00156 -0.00032 1.78528 A59 2.10050 -0.00020 0.00246 0.00039 0.00290 2.10340 A60 1.81542 0.00000 0.00149 -0.00096 0.00050 1.81592 A61 1.80992 0.00004 -0.00104 -0.00066 -0.00171 1.80822 A62 1.87724 0.00033 -0.00157 0.00067 -0.00094 1.87630 A63 2.04408 -0.00010 0.00077 0.00008 0.00093 2.04501 A64 1.77887 -0.00024 0.00112 0.00147 0.00249 1.78135 A65 2.10170 -0.00010 0.00035 -0.00121 -0.00092 2.10078 A66 1.80846 0.00011 0.00206 -0.00085 0.00132 1.80978 A67 1.80557 -0.00005 -0.00234 0.00015 -0.00217 1.80340 A68 1.60939 0.00007 -0.01237 -0.00465 -0.01698 1.59241 D1 -3.07377 -0.00015 -0.00321 -0.00264 -0.00584 -3.07961 D2 -0.98675 0.00004 -0.00193 -0.00230 -0.00423 -0.99098 D3 1.11279 -0.00003 -0.00174 -0.00303 -0.00477 1.10802 D4 1.16319 -0.00048 -0.00573 -0.00442 -0.01020 1.15298 D5 -3.03297 -0.00029 -0.00446 -0.00409 -0.00860 -3.04157 D6 -0.93344 -0.00036 -0.00427 -0.00482 -0.00913 -0.94257 D7 -1.00394 0.00010 -0.00182 -0.00091 -0.00269 -1.00663 D8 1.08309 0.00028 -0.00054 -0.00058 -0.00108 1.08201 D9 -3.10056 0.00021 -0.00035 -0.00130 -0.00161 -3.10218 D10 1.19155 -0.00018 -0.00509 -0.00541 -0.01046 1.18110 D11 -2.99620 -0.00010 -0.00466 -0.00462 -0.00924 -3.00544 D12 -0.90618 -0.00018 -0.00567 -0.00520 -0.01083 -0.91702 D13 -3.03803 0.00024 -0.00278 -0.00442 -0.00720 -3.04523 D14 -0.94260 0.00032 -0.00235 -0.00363 -0.00598 -0.94858 D15 1.14742 0.00024 -0.00336 -0.00421 -0.00757 1.13984 D16 -0.87563 -0.00030 -0.00373 -0.00584 -0.00960 -0.88523 D17 1.21980 -0.00022 -0.00330 -0.00505 -0.00839 1.21141 D18 -2.97337 -0.00030 -0.00432 -0.00563 -0.00998 -2.98335 D19 -2.92112 -0.00024 -0.00283 -0.00835 -0.01120 -2.93233 D20 -0.81170 0.00008 -0.00697 -0.00746 -0.01449 -0.82619 D21 1.27549 -0.00011 -0.00538 -0.00805 -0.01347 1.26202 D22 1.29859 -0.00022 -0.00481 -0.00878 -0.01358 1.28501 D23 -2.87517 0.00010 -0.00895 -0.00789 -0.01687 -2.89204 D24 -0.78798 -0.00009 -0.00736 -0.00848 -0.01585 -0.80383 D25 -0.80980 -0.00031 -0.00675 -0.01035 -0.01711 -0.82692 D26 1.29962 0.00001 -0.01089 -0.00946 -0.02040 1.27922 D27 -2.89638 -0.00018 -0.00930 -0.01005 -0.01938 -2.91576 D28 0.91341 -0.00004 -0.00088 -0.00226 -0.00300 0.91041 D29 -1.07762 0.00006 0.00088 0.00060 0.00152 -1.07610 D30 3.06220 0.00016 0.00182 -0.00100 0.00077 3.06297 D31 2.98865 -0.00018 -0.00040 -0.00200 -0.00228 2.98637 D32 0.99761 -0.00007 0.00137 0.00086 0.00224 0.99985 D33 -1.14575 0.00003 0.00230 -0.00074 0.00149 -1.14426 D34 -1.19651 -0.00013 0.00115 -0.00058 0.00074 -1.19577 D35 3.09564 -0.00002 0.00292 0.00228 0.00526 3.10090 D36 0.95228 0.00008 0.00385 0.00068 0.00450 0.95678 D37 0.52529 0.00000 0.00270 0.00240 0.00511 0.53040 D38 -1.56650 -0.00005 0.00180 0.00290 0.00471 -1.56178 D39 2.62104 -0.00005 0.00042 0.00333 0.00376 2.62479 D40 0.01585 -0.00008 -0.00111 -0.00157 -0.00283 0.01302 D41 -1.52949 0.00025 0.00305 0.00564 0.00882 -1.52067 D42 -0.22666 0.00002 0.00147 0.00367 0.00514 -0.22152 D43 1.89372 0.00002 -0.00322 0.00321 -0.00005 1.89367 D44 -2.29180 -0.00022 0.00030 0.00254 0.00284 -2.28896 D45 -0.78286 -0.00009 0.00629 0.00553 0.01183 -0.77104 D46 1.18659 0.00025 0.01150 0.01396 0.02553 1.21212 D47 -0.31990 0.00011 0.00440 0.00531 0.00973 -0.31017 D48 -3.13269 0.00032 0.00858 0.01329 0.02197 -3.11072 D49 1.64400 0.00018 0.00148 0.00464 0.00617 1.65017 D50 -1.00506 0.00021 0.00842 0.01149 0.02004 -0.98502 D51 -2.51155 0.00006 0.00132 0.00283 0.00424 -2.50732 D52 1.12779 -0.00003 0.01123 0.00956 0.02082 1.14860 D53 -0.93686 0.00015 0.00986 0.00779 0.01773 -0.91913 D54 -3.02397 -0.00007 0.01043 0.00889 0.01937 -3.00461 D55 -3.04392 0.00012 0.01057 0.00876 0.01928 -3.02463 D56 1.17462 0.00030 0.00920 0.00699 0.01620 1.19082 D57 -0.91249 0.00009 0.00977 0.00808 0.01783 -0.89466 D58 -0.95654 -0.00003 0.01172 0.00637 0.01808 -0.93846 D59 -3.02119 0.00015 0.01035 0.00460 0.01500 -3.00619 D60 1.17489 -0.00007 0.01092 0.00570 0.01663 1.19152 D61 0.73635 -0.00010 -0.01838 -0.01151 -0.02985 0.70650 D62 -2.63985 -0.00003 -0.01824 -0.01077 -0.02897 -2.66882 D63 -2.91489 -0.00015 -0.00329 -0.00282 -0.00610 -2.92099 D64 -0.00790 -0.00007 -0.00315 -0.00208 -0.00522 -0.01312 D65 -0.16166 -0.00004 -0.00495 -0.00423 -0.00923 -0.17089 D66 1.79281 0.00039 0.00183 0.00613 0.00803 1.80084 D67 -1.94571 -0.00035 -0.00329 -0.00806 -0.01148 -1.95720 D68 0.00875 0.00008 0.00349 0.00230 0.00577 0.01453 D69 -1.42128 0.00002 -0.00351 -0.02083 -0.02430 -1.44557 D70 2.77410 0.00001 -0.00433 -0.02324 -0.02749 2.74661 D71 0.69534 -0.00007 -0.00421 -0.02184 -0.02600 0.66934 D72 1.07173 0.00002 0.00403 0.00127 0.00521 1.07694 D73 -3.12781 0.00001 0.00414 0.00139 0.00545 -3.12235 D74 -1.02692 0.00000 0.00416 0.00155 0.00563 -1.02129 D75 -3.08343 0.00003 0.00205 0.00188 0.00394 -3.07949 D76 -0.99978 0.00002 0.00217 0.00201 0.00418 -0.99560 D77 1.10111 0.00001 0.00219 0.00216 0.00435 1.10546 D78 -1.03241 -0.00002 0.00104 0.00114 0.00227 -1.03014 D79 1.05124 -0.00003 0.00116 0.00127 0.00251 1.05375 D80 -3.13105 -0.00004 0.00118 0.00143 0.00269 -3.12837 D81 0.88554 0.00018 0.00102 0.01608 0.01700 0.90255 D82 -0.25237 -0.00006 0.01328 0.00232 0.01555 -0.23682 D83 2.16490 -0.00005 0.01294 0.00504 0.01790 2.18281 D84 -2.15779 -0.00026 0.01243 0.00363 0.01601 -2.14179 D85 -3.11349 -0.00005 0.01347 0.00173 0.01517 -3.09832 D86 -0.69621 -0.00004 0.01313 0.00444 0.01752 -0.67869 D87 1.26427 -0.00025 0.01262 0.00303 0.01563 1.27990 D88 0.01233 0.00011 0.00490 0.00326 0.00812 0.02045 D89 -2.41974 -0.00001 0.00533 0.00430 0.00964 -2.41010 D90 1.90800 0.00025 0.00710 0.00314 0.01026 1.91826 D91 2.97399 -0.00003 0.00445 0.00335 0.00772 2.98171 D92 0.54191 -0.00015 0.00488 0.00439 0.00924 0.55116 D93 -1.41353 0.00011 0.00665 0.00323 0.00987 -1.40367 D94 0.05250 -0.00026 -0.00829 -0.00366 -0.01217 0.04033 D95 -2.33178 -0.00017 -0.00659 -0.00674 -0.01346 -2.34524 D96 1.93717 -0.00011 -0.00776 -0.00537 -0.01327 1.92391 D97 1.14834 -0.00022 -0.01077 -0.00705 -0.01787 1.13047 D98 -2.73072 -0.00009 -0.01105 -0.00747 -0.01856 -2.74928 D99 -0.72671 -0.00012 -0.01230 -0.00857 -0.02083 -0.74754 D100 -0.01226 -0.00011 -0.00488 -0.00323 -0.00808 -0.02034 D101 2.39187 0.00002 -0.00516 -0.00364 -0.00876 2.38310 D102 -1.88731 -0.00001 -0.00641 -0.00474 -0.01104 -1.89834 D103 -0.47310 -0.00029 -0.00604 -0.00734 -0.01321 -0.48631 D104 1.47496 0.00002 -0.00669 -0.00639 -0.01294 1.46202 D105 -2.60191 -0.00006 -0.00642 -0.00809 -0.01440 -2.61631 Item Value Threshold Converged? Maximum Force 0.002603 0.000002 NO RMS Force 0.000403 0.000001 NO Maximum Displacement 0.104738 0.000006 NO RMS Displacement 0.020710 0.000004 NO Predicted change in Energy=-7.370141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.174180 -0.577238 -0.038641 2 6 0 0.141627 -2.331166 0.383201 3 1 0 1.116407 -2.622031 0.780249 4 1 0 -0.624403 -2.512132 1.139440 5 1 0 -0.080774 -2.917654 -0.510280 6 6 0 -1.465453 -0.066721 -0.597457 7 1 0 -2.167959 -0.106551 0.236793 8 1 0 -1.418479 0.953124 -0.983757 9 1 0 -1.804339 -0.734757 -1.391273 10 6 0 1.327475 -0.338028 -1.406834 11 1 0 1.533390 0.722978 -1.549100 12 1 0 2.255612 -0.863458 -1.194956 13 1 0 0.868119 -0.744336 -2.309744 14 6 0 0.611405 0.362413 1.449396 15 1 0 1.524807 -0.086349 1.839799 16 1 0 -0.188763 0.154093 2.166835 17 6 0 0.788872 1.870323 1.237379 18 1 0 -0.167887 2.322155 0.960300 19 1 0 1.490586 2.054534 0.423323 20 6 0 1.341193 2.535337 2.498038 21 1 0 2.327372 2.129772 2.742447 22 1 0 1.449124 3.613549 2.352514 23 1 0 0.685314 2.374599 3.359177 24 7 0 3.736033 0.087228 0.698704 25 8 0 3.756112 2.272400 -0.421646 26 8 0 3.291705 -1.866180 2.120192 27 16 0 4.620509 1.158665 -0.094055 28 16 0 4.323094 -1.270633 1.294560 29 8 0 5.958293 1.389283 0.404511 30 8 0 5.698742 -1.255831 1.740498 31 9 0 4.870228 0.405624 -1.542440 32 9 0 4.366008 -2.246869 -0.044896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804238 0.000000 3 H 2.395736 1.091992 0.000000 4 H 2.401962 1.091534 1.780875 0.000000 5 H 2.401040 1.091668 1.784965 1.783692 0.000000 6 C 1.805907 2.944845 3.885059 3.115158 3.170608 7 H 2.404792 3.210068 4.172535 2.997358 3.580051 8 H 2.402460 3.884465 4.724310 4.140835 4.122688 9 H 2.401867 3.079621 4.099765 3.309958 2.917511 10 C 1.805343 2.929686 3.169314 3.875573 3.072694 11 H 2.412363 3.872801 4.097417 4.727605 4.115686 12 H 2.398197 3.018887 2.879549 4.057341 3.185467 13 H 2.380626 3.209015 3.624285 4.153263 2.976874 14 C 1.813385 2.934763 3.099950 3.144249 3.883076 15 H 2.365101 3.012320 2.778331 3.315725 4.014605 16 H 2.351743 3.076853 3.366445 2.890342 4.076057 17 C 2.827831 4.336018 4.527415 4.605740 5.170621 18 H 3.085672 4.699175 5.111439 4.859097 5.442958 19 H 2.978684 4.588646 4.705068 5.083349 5.297494 20 C 4.181481 5.440068 5.440567 5.584469 6.388042 21 H 4.438309 5.499408 5.281694 5.729736 6.469614 22 H 4.990571 6.397451 6.439345 6.579895 7.293339 23 H 4.529875 5.594306 5.639417 5.524738 6.600571 24 N 3.697566 4.343723 3.769506 5.095520 5.005895 25 O 4.593187 5.908054 5.689293 6.672155 6.454937 26 O 4.005108 3.627167 2.664335 4.088402 4.404384 27 S 4.773496 5.697989 5.228460 6.519613 6.236319 28 S 4.412676 4.409078 3.517618 5.103245 5.036287 29 O 6.125321 6.904767 6.298864 7.687200 7.473746 30 O 5.843510 5.820664 4.877128 6.474699 6.421095 31 F 5.027952 5.792909 5.352827 6.774714 6.051608 32 F 4.512110 4.246854 3.373651 5.135876 4.521107 6 7 8 9 10 6 C 0.000000 7 H 1.091363 0.000000 8 H 1.091567 1.781677 0.000000 9 H 1.091448 1.782544 1.778735 0.000000 10 C 2.920470 3.869515 3.063712 3.156880 0.000000 11 H 3.243810 4.192554 3.014318 3.645590 1.090125 12 H 3.852028 4.710711 4.104086 4.066732 1.087386 13 H 2.972650 4.013650 3.141360 2.825900 1.091486 14 C 2.947389 3.068419 3.223291 3.887030 3.026784 15 H 3.857753 4.025737 4.209027 4.684386 3.262347 16 H 3.052868 2.776727 3.475181 4.007527 3.913089 17 C 3.492956 3.694868 3.262989 4.518959 3.486942 18 H 3.133211 3.228368 2.686556 4.189580 3.862124 19 H 3.778873 4.253238 3.414036 4.682887 3.016692 20 C 4.922403 4.940338 4.716151 5.976171 4.848137 21 H 5.510450 5.611367 5.412993 6.508779 4.930148 22 H 5.544499 5.603454 5.141178 6.596114 5.455497 23 H 5.122577 4.903729 5.030668 6.199455 5.521374 24 N 5.362760 5.925203 5.490852 5.978243 3.227272 25 O 5.724259 6.417754 5.369624 6.395450 3.699082 26 O 5.766647 6.037501 6.306252 6.291277 4.316637 27 S 6.228476 6.913286 6.107634 6.822498 3.848058 28 S 6.207770 6.678902 6.565173 6.711654 4.140171 29 O 7.631245 8.264480 7.518929 8.245898 5.263939 30 O 7.629266 8.091165 7.934475 8.147130 5.464067 31 F 6.423158 7.277642 6.337171 6.772973 3.622500 32 F 6.250145 6.881355 6.676954 6.494028 3.838129 11 12 13 14 15 11 H 0.000000 12 H 1.778708 0.000000 13 H 1.781622 1.783839 0.000000 14 C 3.157696 3.346458 3.927077 0.000000 15 H 3.484210 3.216787 4.252399 1.090002 0.000000 16 H 4.134926 4.279255 4.686570 1.094707 1.760990 17 C 3.104057 3.942226 4.407358 1.533049 2.175563 18 H 3.427652 4.546055 4.601072 2.164971 3.072397 19 H 2.380195 3.423269 3.961161 2.165424 2.567285 20 C 4.438570 5.101586 5.839077 2.520682 2.709285 21 H 4.585504 4.946486 5.992875 2.782100 2.523901 22 H 4.856448 5.768757 6.408227 3.476676 3.736020 23 H 5.247691 5.804393 6.472854 2.775179 3.011564 24 N 3.210676 2.584841 4.238773 3.225301 2.494343 25 O 2.934682 3.561336 4.583243 4.127716 3.956836 26 O 4.822770 3.615128 5.172682 3.549733 2.523559 27 S 3.440535 3.300561 4.755115 4.369116 3.856581 28 S 4.454586 3.261589 5.020444 4.058011 3.087107 29 O 4.882656 4.619847 6.150560 5.543958 4.888082 30 O 5.664565 4.541585 6.324635 5.346443 4.335814 31 F 3.351903 2.927035 4.234153 5.204857 4.782617 32 F 4.371081 2.773128 4.429715 4.810230 4.036379 16 17 18 19 20 16 H 0.000000 17 C 2.182911 0.000000 18 H 2.481260 1.093761 0.000000 19 H 3.077616 1.090424 1.763661 0.000000 20 C 2.849698 1.528582 2.165042 2.134931 0.000000 21 H 3.250472 2.167839 3.072357 2.466618 1.093969 22 H 3.832099 2.172164 2.494129 2.480730 1.093329 23 H 2.667646 2.183356 2.546628 3.061069 1.094337 24 N 4.190931 3.486453 4.505988 2.998026 3.868604 25 O 5.171992 3.423237 4.160532 2.427766 3.798095 26 O 4.024592 4.583120 5.554843 4.636312 4.829142 27 S 5.408316 4.118327 5.039257 3.296464 4.400919 28 S 4.811191 4.728594 5.760969 4.454087 4.982519 29 O 6.512893 5.258135 6.221675 4.517003 5.197491 30 O 6.068967 5.842328 6.915781 5.513805 5.825380 31 F 6.278167 5.150749 5.943014 4.243243 5.771935 32 F 5.603777 5.602803 6.514800 5.195128 6.203669 21 22 23 24 25 21 H 0.000000 22 H 1.767756 0.000000 23 H 1.771059 1.769681 0.000000 24 N 3.214529 4.516633 4.649416 0.000000 25 O 3.474641 3.849265 4.871844 2.455720 0.000000 26 O 4.157496 5.785888 5.129577 2.456391 4.878981 27 S 3.774555 4.697854 5.374854 1.599606 1.447378 28 S 4.200243 5.764911 5.548315 1.594827 3.977426 29 O 4.381536 5.392094 6.124149 2.592361 2.512375 30 O 4.881839 6.491893 6.398016 2.596414 4.571333 31 F 5.272482 6.096343 6.739156 2.531897 2.445871 32 F 5.574972 6.971391 6.818592 2.529392 4.575774 26 27 28 29 30 26 O 0.000000 27 S 3.977222 0.000000 28 S 1.449174 2.813929 0.000000 29 O 4.544479 1.446174 3.246724 0.000000 30 O 2.512075 3.218379 1.446197 2.974703 0.000000 31 F 4.589957 1.651439 3.340324 2.437640 3.771545 32 F 2.446764 3.415384 1.658017 3.994864 2.438435 31 32 31 F 0.000000 32 F 3.087491 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.597693 -0.452912 -0.410386 2 6 0 -2.662588 -2.220366 -0.053773 3 1 0 -1.682638 -2.551103 0.296595 4 1 0 -3.406165 -2.410656 0.722326 5 1 0 -2.931946 -2.766172 -0.960018 6 6 0 -4.241617 0.120455 -0.890034 7 1 0 -4.915194 0.066526 -0.033027 8 1 0 -4.180820 1.152873 -1.239227 9 1 0 -4.626039 -0.507669 -1.695601 10 6 0 -1.487165 -0.190793 -1.809415 11 1 0 -1.257901 0.869291 -1.919104 12 1 0 -0.566631 -0.747531 -1.651085 13 1 0 -1.988730 -0.550195 -2.709751 14 6 0 -2.083327 0.417318 1.095101 15 1 0 -1.169178 -0.069323 1.435125 16 1 0 -2.863108 0.202068 1.832660 17 6 0 -1.872908 1.927241 0.933558 18 1 0 -2.826307 2.413698 0.708387 19 1 0 -1.195528 2.124641 0.102166 20 6 0 -1.258939 2.528934 2.197508 21 1 0 -0.276051 2.089200 2.390727 22 1 0 -1.127213 3.608836 2.088751 23 1 0 -1.888242 2.352000 3.075144 24 7 0 1.004458 0.091463 0.222193 25 8 0 1.043952 2.316890 -0.815342 26 8 0 0.557948 -1.903192 1.584486 27 16 0 1.889043 1.169652 -0.561233 28 16 0 1.575342 -1.302874 0.745060 29 8 0 3.249240 1.346660 -0.103028 30 8 0 2.965709 -1.340395 1.141240 31 9 0 2.067363 0.466754 -2.044940 32 9 0 1.544881 -2.227636 -0.630770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4984643 0.2814496 0.2436817 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.4360534731 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.3648771802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.3888066037 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003959 -0.003021 0.001886 Ang= -0.61 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17598252. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1233 695. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-13 for 1485 1397. Error on total polarization charges = 0.04247 SCF Done: E(RB3LYP) = -1931.62350112 A.U. after 11 cycles NFock= 11 Conv=0.73D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.02 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001249139 -0.000273282 -0.000067356 2 6 -0.000103334 0.000570149 0.000013766 3 1 0.000010093 -0.000081334 0.000174556 4 1 -0.000084650 -0.000059969 -0.000003507 5 1 -0.000101114 -0.000078961 0.000026382 6 6 0.000519472 0.000000678 0.000349580 7 1 -0.000031906 -0.000096460 -0.000081291 8 1 -0.000068636 -0.000017340 -0.000006914 9 1 0.000037339 -0.000013917 -0.000086566 10 6 0.000838571 0.000697362 0.001656406 11 1 -0.000374048 0.000141063 -0.000332712 12 1 0.000086235 -0.000470579 -0.000674559 13 1 0.000272984 -0.000229048 -0.000315295 14 6 0.000557958 0.000173563 -0.000861520 15 1 0.000417616 0.000110986 -0.000001463 16 1 -0.000002386 0.000131987 0.000299579 17 6 0.000910001 -0.000096099 0.000939926 18 1 -0.000114846 0.000125239 -0.000051093 19 1 -0.000962815 -0.000539290 -0.001337707 20 6 -0.000264527 -0.000407556 -0.000352341 21 1 0.000006429 0.000119802 0.000248719 22 1 0.000053559 0.000012058 0.000041529 23 1 -0.000028546 0.000054121 0.000099143 24 7 0.002085273 -0.000144616 -0.000260901 25 8 0.001484608 -0.000441497 0.000439302 26 8 0.000738623 0.000000194 -0.001231044 27 16 -0.004604054 -0.000840718 -0.000898731 28 16 -0.003587791 -0.000701411 -0.001400777 29 8 0.001770256 0.000554054 0.000944661 30 8 0.002163227 0.000213676 0.000764175 31 9 -0.000092215 0.000037180 0.000441824 32 9 -0.000282238 0.001549963 0.001524231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004604054 RMS 0.000889470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292765 RMS 0.000383997 Search for a local minimum. Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.31D-05 DEPred=-7.37D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.9360D-01 4.8793D-01 Trust test= 1.26D+00 RLast= 1.63D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00311 0.00381 0.00478 0.00597 Eigenvalues --- 0.00691 0.00938 0.01066 0.01332 0.01989 Eigenvalues --- 0.02227 0.02542 0.03014 0.03476 0.03641 Eigenvalues --- 0.03883 0.04105 0.04529 0.04613 0.04833 Eigenvalues --- 0.05253 0.05403 0.05480 0.05612 0.05721 Eigenvalues --- 0.06099 0.06143 0.06175 0.06425 0.06513 Eigenvalues --- 0.06862 0.06949 0.07403 0.07729 0.08506 Eigenvalues --- 0.09162 0.09532 0.10452 0.10881 0.10971 Eigenvalues --- 0.11543 0.11806 0.12398 0.13008 0.13980 Eigenvalues --- 0.14181 0.14352 0.15993 0.15997 0.16001 Eigenvalues --- 0.16046 0.16103 0.16152 0.16344 0.16648 Eigenvalues --- 0.17543 0.18588 0.19062 0.20797 0.22931 Eigenvalues --- 0.24668 0.24886 0.25393 0.26280 0.29126 Eigenvalues --- 0.29646 0.30338 0.32836 0.33291 0.34124 Eigenvalues --- 0.34217 0.34354 0.34553 0.34615 0.34667 Eigenvalues --- 0.34670 0.34699 0.34703 0.34719 0.34756 Eigenvalues --- 0.35004 0.36639 0.41709 0.42720 0.46553 Eigenvalues --- 0.52658 0.83446 0.92406 1.00824 1.09018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.48625362D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12611 -1.44302 -0.11732 0.43423 Iteration 1 RMS(Cart)= 0.01654065 RMS(Int)= 0.00027485 Iteration 2 RMS(Cart)= 0.00022559 RMS(Int)= 0.00015833 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40952 -0.00027 -0.00295 0.00099 -0.00192 3.40759 R2 3.41267 -0.00050 -0.00141 -0.00213 -0.00354 3.40912 R3 3.41160 0.00012 -0.00057 0.00079 0.00025 3.41185 R4 3.42680 -0.00052 -0.00156 -0.00041 -0.00202 3.42478 R5 2.06357 0.00018 -0.00144 0.00157 0.00027 2.06383 R6 2.06270 0.00007 -0.00012 0.00023 0.00011 2.06281 R7 2.06295 0.00004 0.00026 -0.00012 0.00014 2.06309 R8 5.03486 0.00002 0.02827 -0.01736 0.01103 5.04590 R9 2.06238 -0.00003 -0.00008 -0.00004 -0.00012 2.06226 R10 2.06276 -0.00002 0.00001 0.00006 0.00007 2.06283 R11 2.06254 0.00005 0.00008 0.00020 0.00028 2.06282 R12 2.06004 0.00011 -0.00021 0.00029 0.00007 2.06011 R13 2.05486 -0.00012 0.00023 -0.00028 -0.00011 2.05475 R14 2.06261 0.00023 0.00072 -0.00019 0.00053 2.06314 R15 5.24045 -0.00025 0.03357 -0.01684 0.01665 5.25710 R16 2.05981 -0.00003 0.00003 0.00037 0.00031 2.06011 R17 2.06870 0.00017 0.00053 -0.00009 0.00044 2.06913 R18 2.89704 -0.00052 -0.00110 -0.00060 -0.00198 2.89506 R19 4.71363 -0.00038 0.00016 -0.01599 -0.01564 4.69799 R20 4.76884 -0.00017 0.00141 -0.01229 -0.01102 4.75782 R21 2.06691 0.00016 0.00050 -0.00003 0.00047 2.06738 R22 2.06060 0.00029 -0.00077 0.00161 0.00057 2.06117 R23 2.88860 -0.00012 -0.00084 0.00048 -0.00036 2.88824 R24 4.58781 0.00017 -0.01505 -0.01090 -0.02618 4.56163 R25 2.06730 0.00003 -0.00027 0.00031 0.00004 2.06735 R26 2.06609 0.00001 -0.00012 0.00027 0.00014 2.06623 R27 2.06800 0.00009 0.00005 0.00021 0.00026 2.06826 R28 3.02282 -0.00188 -0.00215 -0.00216 -0.00398 3.01884 R29 3.01379 -0.00107 -0.00222 -0.00228 -0.00439 3.00939 R30 2.73515 -0.00129 -0.00080 -0.00062 -0.00129 2.73386 R31 2.73854 -0.00112 -0.00140 -0.00012 -0.00148 2.73707 R32 2.73287 0.00205 0.00201 0.00043 0.00244 2.73531 R33 3.12077 -0.00041 -0.00132 -0.00045 -0.00177 3.11900 R34 2.73292 0.00229 0.00213 0.00061 0.00274 2.73566 R35 3.13320 -0.00198 -0.00335 -0.00086 -0.00421 3.12899 A1 1.90792 -0.00026 -0.00078 0.00000 -0.00073 1.90720 A2 1.89391 0.00029 0.00170 0.00112 0.00282 1.89674 A3 1.89254 0.00011 -0.00036 -0.00099 -0.00140 1.89114 A4 1.88393 0.00023 0.00288 0.00041 0.00324 1.88717 A5 1.90323 0.00025 0.00278 0.00147 0.00430 1.90753 A6 1.98144 -0.00061 -0.00614 -0.00196 -0.00809 1.97335 A7 1.90481 -0.00005 -0.00010 0.00025 0.00013 1.90494 A8 1.91327 0.00001 -0.00111 0.00058 -0.00051 1.91276 A9 1.91195 0.00008 0.00175 -0.00126 0.00048 1.91244 A10 1.90752 0.00011 0.00108 -0.00021 0.00088 1.90840 A11 1.91383 -0.00007 -0.00054 0.00079 0.00028 1.91411 A12 1.91240 -0.00008 -0.00110 -0.00016 -0.00126 1.91114 A13 2.56095 0.00000 -0.00189 -0.00058 -0.00247 2.55848 A14 1.91514 0.00005 0.00086 -0.00068 0.00018 1.91531 A15 1.91193 0.00011 0.00046 0.00127 0.00173 1.91366 A16 1.91127 -0.00007 0.00012 -0.00141 -0.00129 1.90998 A17 1.90956 -0.00003 -0.00006 0.00056 0.00051 1.91006 A18 1.91109 -0.00002 -0.00060 0.00033 -0.00027 1.91081 A19 1.90479 -0.00004 -0.00080 -0.00006 -0.00086 1.90393 A20 1.92680 -0.00010 -0.00087 0.00053 -0.00033 1.92647 A21 1.91089 0.00026 -0.00061 0.00181 0.00128 1.91217 A22 1.88467 0.00020 0.00272 -0.00042 0.00228 1.88695 A23 1.91187 0.00017 0.00269 0.00067 0.00339 1.91526 A24 1.91118 -0.00014 -0.00168 -0.00075 -0.00242 1.90876 A25 1.91828 -0.00039 -0.00240 -0.00187 -0.00428 1.91400 A26 2.90196 -0.00047 0.01331 -0.00072 0.01253 2.91449 A27 1.85732 0.00015 -0.00401 -0.00034 -0.00417 1.85314 A28 1.83687 0.00015 0.00373 -0.00035 0.00333 1.84020 A29 2.00877 -0.00026 0.00135 0.00157 0.00284 2.01161 A30 1.87490 -0.00018 -0.00232 0.00035 -0.00191 1.87299 A31 1.93637 0.00014 0.00172 -0.00119 0.00021 1.93658 A32 1.94167 -0.00001 -0.00079 -0.00005 -0.00062 1.94105 A33 2.15360 0.00028 0.00214 -0.00003 0.00208 2.15568 A34 2.73101 -0.00006 0.01131 -0.00140 0.00978 2.74079 A35 1.02303 -0.00023 -0.00003 0.00289 0.00285 1.02589 A36 1.91782 0.00010 0.00174 -0.00151 0.00055 1.91837 A37 1.92187 -0.00006 -0.00202 0.00203 -0.00094 1.92093 A38 1.93445 -0.00023 -0.00024 -0.00226 -0.00229 1.93215 A39 1.87970 -0.00020 0.00004 -0.00124 -0.00098 1.87871 A40 1.92333 -0.00004 -0.00042 -0.00203 -0.00265 1.92068 A41 1.88565 0.00044 0.00084 0.00515 0.00643 1.89208 A42 2.63729 -0.00104 -0.02000 -0.00693 -0.02720 2.61010 A43 1.92698 0.00036 0.00047 0.00329 0.00375 1.93073 A44 1.93364 0.00002 0.00111 0.00007 0.00117 1.93481 A45 1.94821 0.00002 -0.00001 -0.00092 -0.00093 1.94728 A46 1.88215 -0.00017 -0.00105 0.00010 -0.00095 1.88120 A47 1.88602 -0.00019 0.00000 -0.00185 -0.00184 1.88417 A48 1.88468 -0.00007 -0.00060 -0.00079 -0.00139 1.88329 A49 2.43952 -0.00054 -0.00310 0.00145 -0.00172 2.43780 A50 1.66710 -0.00001 -0.00071 -0.00055 -0.00132 1.66577 A51 2.15546 0.00054 0.00378 -0.00014 0.00376 2.15921 A52 1.99268 -0.00017 -0.00014 0.00007 -0.00084 1.99184 A53 1.12913 -0.00004 -0.00667 0.00306 -0.00355 1.12558 A54 1.99449 0.00025 0.01172 0.00383 0.01554 2.01004 A55 1.71648 -0.00008 -0.00151 -0.00246 -0.00388 1.71259 A56 1.87272 0.00093 0.00309 0.00086 0.00397 1.87670 A57 2.03471 -0.00042 0.00008 -0.00189 -0.00202 2.03269 A58 1.78528 -0.00025 -0.00184 0.00054 -0.00109 1.78419 A59 2.10340 -0.00046 -0.00147 -0.00037 -0.00178 2.10161 A60 1.81592 -0.00007 -0.00048 0.00121 0.00067 1.81659 A61 1.80822 0.00025 0.00009 0.00019 0.00028 1.80850 A62 1.87630 0.00032 0.00208 0.00006 0.00210 1.87840 A63 2.04501 -0.00011 -0.00197 0.00034 -0.00162 2.04338 A64 1.78135 -0.00039 0.00091 -0.00144 -0.00047 1.78089 A65 2.10078 -0.00004 -0.00155 0.00093 -0.00059 2.10019 A66 1.80978 0.00007 0.00077 -0.00047 0.00024 1.81002 A67 1.80340 0.00008 0.00044 -0.00002 0.00041 1.80381 A68 1.59241 0.00029 -0.00994 0.00141 -0.00860 1.58380 D1 -3.07961 -0.00010 -0.00484 -0.00046 -0.00533 -3.08495 D2 -0.99098 0.00001 -0.00425 -0.00021 -0.00448 -0.99546 D3 1.10802 -0.00004 -0.00521 -0.00082 -0.00604 1.10198 D4 1.15298 -0.00039 -0.00881 -0.00158 -0.01042 1.14256 D5 -3.04157 -0.00029 -0.00823 -0.00133 -0.00957 -3.05114 D6 -0.94257 -0.00033 -0.00919 -0.00194 -0.01113 -0.95370 D7 -1.00663 0.00011 -0.00215 0.00075 -0.00139 -1.00801 D8 1.08201 0.00021 -0.00157 0.00099 -0.00054 1.08147 D9 -3.10218 0.00017 -0.00253 0.00038 -0.00210 -3.10428 D10 1.18110 -0.00015 -0.00552 -0.00830 -0.01383 1.16727 D11 -3.00544 -0.00008 -0.00478 -0.00724 -0.01202 -3.01746 D12 -0.91702 -0.00011 -0.00540 -0.00740 -0.01280 -0.92982 D13 -3.04523 0.00019 -0.00229 -0.00673 -0.00901 -3.05424 D14 -0.94858 0.00025 -0.00154 -0.00567 -0.00721 -0.95579 D15 1.13984 0.00023 -0.00216 -0.00583 -0.00799 1.13186 D16 -0.88523 -0.00027 -0.00626 -0.00797 -0.01423 -0.89946 D17 1.21141 -0.00020 -0.00551 -0.00691 -0.01242 1.19899 D18 -2.98335 -0.00023 -0.00613 -0.00707 -0.01320 -2.99655 D19 -2.93233 -0.00022 -0.01200 -0.00217 -0.01412 -2.94645 D20 -0.82619 0.00009 -0.00944 0.00016 -0.00930 -0.83549 D21 1.26202 -0.00011 -0.01111 -0.00131 -0.01238 1.24964 D22 1.28501 -0.00020 -0.01359 -0.00302 -0.01663 1.26838 D23 -2.89204 0.00012 -0.01103 -0.00069 -0.01180 -2.90384 D24 -0.80383 -0.00009 -0.01270 -0.00216 -0.01488 -0.81871 D25 -0.82692 -0.00028 -0.01522 -0.00391 -0.01914 -0.84606 D26 1.27922 0.00004 -0.01266 -0.00158 -0.01431 1.26491 D27 -2.91576 -0.00017 -0.01433 -0.00305 -0.01739 -2.93315 D28 0.91041 -0.00002 -0.00043 0.00047 0.00003 0.91044 D29 -1.07610 0.00005 0.00215 0.00038 0.00250 -1.07360 D30 3.06297 0.00011 -0.00035 -0.00029 -0.00097 3.06200 D31 2.98637 -0.00013 0.00000 0.00074 0.00080 2.98716 D32 0.99985 -0.00006 0.00258 0.00065 0.00327 1.00312 D33 -1.14426 0.00000 0.00007 -0.00001 -0.00020 -1.14447 D34 -1.19577 -0.00006 0.00162 0.00102 0.00262 -1.19315 D35 3.10090 0.00000 0.00420 0.00092 0.00509 3.10600 D36 0.95678 0.00006 0.00170 0.00026 0.00162 0.95841 D37 0.53040 -0.00005 0.00100 -0.00104 0.00000 0.53040 D38 -1.56178 -0.00009 0.00177 -0.00178 0.00001 -1.56177 D39 2.62479 -0.00002 0.00277 -0.00194 0.00084 2.62564 D40 0.01302 -0.00005 0.00022 0.00067 0.00090 0.01392 D41 -1.52067 0.00018 0.01085 0.00408 0.01501 -1.50566 D42 -0.22152 -0.00005 0.00205 0.00341 0.00552 -0.21600 D43 1.89367 0.00010 0.00244 0.00562 0.00807 1.90174 D44 -2.28896 -0.00022 0.00060 0.00395 0.00454 -2.28442 D45 -0.77104 -0.00010 0.00884 -0.00092 0.00800 -0.76304 D46 1.21212 0.00002 0.01715 0.00246 0.01979 1.23192 D47 -0.31017 0.00001 0.00617 -0.00410 0.00203 -0.30815 D48 -3.11072 0.00018 0.01854 0.00207 0.02082 -3.08990 D49 1.65017 0.00017 0.00756 -0.00450 0.00306 1.65323 D50 -0.98502 0.00014 0.01712 0.00150 0.01897 -0.96605 D51 -2.50732 0.00013 0.00614 -0.00506 0.00121 -2.50611 D52 1.14860 -0.00002 0.01250 0.00583 0.01837 1.16697 D53 -0.91913 0.00020 0.01257 0.00704 0.01982 -0.89931 D54 -3.00461 -0.00016 0.01302 0.00076 0.01389 -2.99072 D55 -3.02463 0.00010 0.00960 0.00559 0.01508 -3.00955 D56 1.19082 0.00032 0.00968 0.00680 0.01653 1.20735 D57 -0.89466 -0.00004 0.01013 0.00052 0.01060 -0.88406 D58 -0.93846 -0.00003 0.00729 0.00521 0.01242 -0.92604 D59 -3.00619 0.00019 0.00736 0.00641 0.01386 -2.99233 D60 1.19152 -0.00017 0.00781 0.00013 0.00793 1.19945 D61 0.70650 -0.00010 -0.01727 -0.00477 -0.02191 0.68458 D62 -2.66882 0.00000 -0.01671 -0.00077 -0.01741 -2.68623 D63 -2.92099 -0.00025 -0.00392 -0.00570 -0.00953 -2.93052 D64 -0.01312 -0.00015 -0.00336 -0.00170 -0.00502 -0.01814 D65 -0.17089 0.00005 -0.00609 0.00314 -0.00292 -0.17381 D66 1.80084 0.00036 0.00780 0.00836 0.01624 1.81707 D67 -1.95720 -0.00015 -0.01018 -0.00336 -0.01363 -1.97083 D68 0.01453 0.00016 0.00371 0.00187 0.00553 0.02006 D69 -1.44557 -0.00008 -0.04319 0.00004 -0.04290 -1.48847 D70 2.74661 -0.00004 -0.04423 0.00145 -0.04243 2.70418 D71 0.66934 -0.00013 -0.04424 0.00172 -0.04225 0.62708 D72 1.07694 0.00001 -0.00075 -0.00804 -0.00918 1.06776 D73 -3.12235 0.00005 -0.00105 -0.00574 -0.00718 -3.12953 D74 -1.02129 0.00000 -0.00106 -0.00731 -0.00877 -1.03006 D75 -3.07949 -0.00005 0.00103 -0.01283 -0.01180 -3.09129 D76 -0.99560 -0.00002 0.00072 -0.01053 -0.00980 -1.00540 D77 1.10546 -0.00007 0.00071 -0.01210 -0.01139 1.09408 D78 -1.03014 -0.00006 0.00134 -0.01244 -0.01072 -1.04085 D79 1.05375 -0.00002 0.00104 -0.01015 -0.00872 1.04503 D80 -3.12837 -0.00007 0.00103 -0.01172 -0.01030 -3.13867 D81 0.90255 0.00016 0.03920 -0.00649 0.03249 0.93504 D82 -0.23682 -0.00009 0.00545 0.00120 0.00657 -0.23026 D83 2.18281 -0.00019 0.00670 -0.00038 0.00616 2.18897 D84 -2.14179 -0.00023 0.00568 -0.00064 0.00493 -2.13686 D85 -3.09832 -0.00011 0.00551 -0.00364 0.00187 -3.09646 D86 -0.67869 -0.00021 0.00676 -0.00522 0.00146 -0.67724 D87 1.27990 -0.00025 0.00575 -0.00548 0.00023 1.28013 D88 0.02045 0.00024 0.00521 0.00264 0.00785 0.02830 D89 -2.41010 0.00005 0.00736 0.00076 0.00811 -2.40199 D90 1.91826 0.00026 0.00709 0.00156 0.00862 1.92688 D91 2.98171 0.00013 0.00451 0.00603 0.01049 2.99220 D92 0.55116 -0.00005 0.00667 0.00415 0.01075 0.56190 D93 -1.40367 0.00016 0.00640 0.00495 0.01126 -1.39241 D94 0.04033 -0.00017 -0.00855 0.00012 -0.00890 0.03143 D95 -2.34524 -0.00012 -0.01070 0.00250 -0.00850 -2.35374 D96 1.92391 -0.00014 -0.00967 0.00153 -0.00838 1.91553 D97 1.13047 -0.00032 -0.01358 -0.00046 -0.01414 1.11633 D98 -2.74928 -0.00016 -0.01593 0.00119 -0.01485 -2.76413 D99 -0.74754 -0.00003 -0.01562 0.00131 -0.01447 -0.76201 D100 -0.02034 -0.00023 -0.00519 -0.00260 -0.00776 -0.02810 D101 2.38310 -0.00007 -0.00754 -0.00096 -0.00848 2.37463 D102 -1.89834 0.00006 -0.00724 -0.00084 -0.00809 -1.90643 D103 -0.48631 -0.00011 -0.01113 -0.00047 -0.01165 -0.49796 D104 1.46202 0.00012 -0.00831 -0.00106 -0.00946 1.45256 D105 -2.61631 0.00015 -0.00950 -0.00024 -0.00983 -2.62613 Item Value Threshold Converged? Maximum Force 0.002293 0.000002 NO RMS Force 0.000384 0.000001 NO Maximum Displacement 0.085131 0.000006 NO RMS Displacement 0.016653 0.000004 NO Predicted change in Energy=-3.068900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.164569 -0.580241 -0.041791 2 6 0 0.125974 -2.331810 0.384971 3 1 0 1.101140 -2.626038 0.778973 4 1 0 -0.638531 -2.506820 1.144232 5 1 0 -0.103352 -2.920280 -0.505539 6 6 0 -1.471546 -0.067922 -0.603203 7 1 0 -2.178129 -0.116773 0.227030 8 1 0 -1.426006 0.954922 -0.981774 9 1 0 -1.804643 -0.730513 -1.404205 10 6 0 1.325717 -0.342503 -1.403756 11 1 0 1.521339 0.719265 -1.554885 12 1 0 2.256428 -0.859570 -1.183084 13 1 0 0.878652 -0.760492 -2.307845 14 6 0 0.609568 0.359173 1.442786 15 1 0 1.522078 -0.096111 1.828143 16 1 0 -0.186810 0.155543 2.166116 17 6 0 0.795303 1.865208 1.232093 18 1 0 -0.162870 2.326508 0.975267 19 1 0 1.481491 2.045269 0.403596 20 6 0 1.371982 2.519360 2.487283 21 1 0 2.354451 2.100142 2.723565 22 1 0 1.494173 3.596406 2.343851 23 1 0 0.722588 2.367001 3.355012 24 7 0 3.731451 0.094311 0.704334 25 8 0 3.740530 2.282343 -0.413414 26 8 0 3.287518 -1.868632 2.111608 27 16 0 4.607906 1.172296 -0.084200 28 16 0 4.321942 -1.258578 1.301890 29 8 0 5.943803 1.410561 0.419553 30 8 0 5.692767 -1.230765 1.766377 31 9 0 4.866352 0.421678 -1.531243 32 9 0 4.392314 -2.226799 -0.039467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803221 0.000000 3 H 2.395016 1.092134 0.000000 4 H 2.400693 1.091592 1.781596 0.000000 5 H 2.400546 1.091740 1.785316 1.783006 0.000000 6 C 1.804031 2.941726 3.882407 3.113787 3.165034 7 H 2.403185 3.200035 4.165892 2.987297 3.563847 8 H 2.402129 3.883200 4.723343 4.138076 4.122305 9 H 2.399280 3.081004 4.099129 3.318074 2.914973 10 C 1.805473 2.931939 3.166902 3.877471 3.081228 11 H 2.412259 3.875453 4.100550 4.728414 4.121533 12 H 2.399260 3.027395 2.881799 4.063327 3.205333 13 H 2.382730 3.207308 3.613614 4.155519 2.979484 14 C 1.812317 2.931591 3.097382 3.140192 3.880598 15 H 2.360904 3.005029 2.771007 3.308699 4.007995 16 H 2.353657 3.075261 3.364547 2.887295 4.074971 17 C 2.828574 4.333656 4.524394 4.601981 5.169898 18 H 3.096904 4.704445 5.115072 4.859616 5.452074 19 H 2.970852 4.582204 4.701775 5.075880 5.291024 20 C 4.178707 5.431951 5.428333 5.577493 6.381479 21 H 4.430263 5.484279 5.262033 5.716321 6.455427 22 H 4.990343 6.391629 6.428229 6.575476 7.289603 23 H 4.531655 5.590698 5.631138 5.522167 6.598588 24 N 3.705991 4.357466 3.784759 5.104521 5.025660 25 O 4.595649 5.915474 5.699155 6.673719 6.469251 26 O 4.006231 3.631965 2.670174 4.093527 4.410604 27 S 4.776655 5.708467 5.241166 6.524573 6.254811 28 S 4.421467 4.427043 3.537930 5.117544 5.060759 29 O 6.129900 6.917634 6.314641 7.694034 7.495336 30 O 5.852660 5.840357 4.899468 6.488507 6.450664 31 F 5.032799 5.807301 5.366794 6.785131 6.076077 32 F 4.537068 4.288686 3.414829 5.175805 4.572653 6 7 8 9 10 6 C 0.000000 7 H 1.091298 0.000000 8 H 1.091604 1.781973 0.000000 9 H 1.091597 1.782441 1.778343 0.000000 10 C 2.922493 3.871350 3.071377 3.154315 0.000000 11 H 3.237704 4.190495 3.011782 3.631352 1.090165 12 H 3.854966 4.712267 4.110137 4.069133 1.087325 13 H 2.984776 4.022919 3.164262 2.831525 1.091768 14 C 2.949495 3.078286 3.221330 3.888597 3.017950 15 H 3.856686 4.031814 4.206127 4.681625 3.247220 16 H 3.060982 2.792769 3.476179 4.018665 3.908935 17 C 3.499130 3.712102 3.265584 4.521897 3.478941 18 H 3.152379 3.254343 2.703103 4.207455 3.872888 19 H 3.768242 4.254224 3.400242 4.666025 2.998707 20 C 4.932624 4.966007 4.723405 5.983000 4.830382 21 H 5.514176 5.629536 5.415987 6.507622 4.905057 22 H 5.559489 5.635107 5.154092 6.606991 5.439480 23 H 5.139118 4.936351 5.041640 6.215435 5.509179 24 N 5.367229 5.932580 5.493903 5.981187 3.228375 25 O 5.720621 6.418446 5.364529 6.388107 3.701610 26 O 5.767274 6.041021 6.305456 6.291769 4.305289 27 S 6.226335 6.914394 6.104178 6.817909 3.848196 28 S 6.213819 6.686551 6.569141 6.718396 4.139696 29 O 7.630160 8.266534 7.515677 8.243100 5.265397 30 O 7.635084 8.097010 7.937663 8.155611 5.468993 31 F 6.424167 7.280533 6.338772 6.770956 3.624406 32 F 6.274027 6.906081 6.698070 6.519483 3.849139 11 12 13 14 15 11 H 0.000000 12 H 1.780817 0.000000 13 H 1.780357 1.781339 0.000000 14 C 3.153890 3.330567 3.923428 0.000000 15 H 3.479902 3.192120 4.238135 1.090164 0.000000 16 H 4.132966 4.268139 4.689419 1.094939 1.760073 17 C 3.099607 3.923313 4.408220 1.532002 2.174914 18 H 3.438235 4.545610 4.625274 2.164634 3.071731 19 H 2.365486 3.399437 3.948116 2.164043 2.572254 20 C 4.427389 5.066656 5.830441 2.517668 2.701422 21 H 4.572311 4.902184 5.972963 2.777765 2.513593 22 H 4.845495 5.733762 6.403100 3.474784 3.728460 23 H 5.240241 5.775616 6.470974 2.775023 3.006232 24 N 3.221681 2.578357 4.235843 3.218946 2.486068 25 O 2.944653 3.559012 4.586726 4.116671 3.950082 26 O 4.822838 3.596714 5.153850 3.547091 2.517729 27 S 3.448920 3.296282 4.752641 4.356554 3.845549 28 S 4.462780 3.255865 5.013434 4.051998 3.076932 29 O 4.892288 4.617215 6.148814 5.532312 4.879122 30 O 5.677518 4.543736 6.324250 5.335872 4.322719 31 F 3.358307 2.928226 4.231120 5.193164 4.768411 32 F 4.383866 2.781939 4.431864 4.815962 4.033119 16 17 18 19 20 16 H 0.000000 17 C 2.181720 0.000000 18 H 2.476244 1.094008 0.000000 19 H 3.075837 1.090726 1.763470 0.000000 20 C 2.849669 1.528389 2.163135 2.139744 0.000000 21 H 3.248111 2.170397 3.073222 2.479380 1.093992 22 H 3.833646 2.172895 2.496288 2.484104 1.093404 23 H 2.670398 2.182628 2.539461 3.064359 1.094476 24 N 4.182503 3.469232 4.496871 2.993159 3.824509 25 O 5.157641 3.399420 4.143298 2.413911 3.752364 26 O 4.021345 4.574521 5.549383 4.636557 4.802591 27 S 5.393238 4.092517 5.021452 3.282453 4.347219 28 S 4.803694 4.711698 5.750919 4.448652 4.937635 29 O 6.496920 5.232014 6.199938 4.507254 5.138725 30 O 6.054013 5.818562 6.896995 5.506761 5.766483 31 F 6.267036 5.127693 5.933299 4.223379 5.723586 32 F 5.613246 5.594629 6.520122 5.188426 6.167082 21 22 23 24 25 21 H 0.000000 22 H 1.767221 0.000000 23 H 1.770005 1.768962 0.000000 24 N 3.161768 4.467449 4.609172 0.000000 25 O 3.434391 3.791489 4.828682 2.457016 0.000000 26 O 4.122653 5.756445 5.105439 2.455736 4.879708 27 S 3.717862 4.633257 5.324584 1.597502 1.446696 28 S 4.144053 5.714266 5.505950 1.592502 3.977239 29 O 4.320583 5.317899 6.065705 2.590003 2.511623 30 O 4.812016 6.423648 6.338009 2.594325 4.572160 31 F 5.218263 6.038778 6.695561 2.528432 2.445219 32 F 5.523553 6.927420 6.789136 2.525377 4.571326 26 27 28 29 30 26 O 0.000000 27 S 3.976461 0.000000 28 S 1.448392 2.812858 0.000000 29 O 4.546647 1.447465 3.245497 0.000000 30 O 2.512226 3.221220 1.447647 2.975493 0.000000 31 F 4.583513 1.650501 3.338605 2.438113 3.779924 32 F 2.444582 3.406219 1.655791 3.980980 2.438100 31 32 31 F 0.000000 32 F 3.076448 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.610858 -0.439715 -0.404345 2 6 0 -2.692451 -2.206304 -0.052049 3 1 0 -1.712790 -2.549447 0.287470 4 1 0 -3.431008 -2.389770 0.730541 5 1 0 -2.977988 -2.746851 -0.956579 6 6 0 -4.249816 0.150222 -0.873724 7 1 0 -4.923293 0.087679 -0.017308 8 1 0 -4.184463 1.186828 -1.209545 9 1 0 -4.637889 -0.464916 -1.687721 10 6 0 -1.498585 -0.179824 -1.802572 11 1 0 -1.272765 0.880645 -1.916017 12 1 0 -0.578055 -0.736318 -1.643776 13 1 0 -1.996221 -0.542429 -2.704144 14 6 0 -2.073675 0.417821 1.099171 15 1 0 -1.162488 -0.083702 1.425778 16 1 0 -2.846509 0.208416 1.846010 17 6 0 -1.844828 1.924849 0.945791 18 1 0 -2.796175 2.428164 0.749667 19 1 0 -1.187120 2.118990 0.097610 20 6 0 -1.195328 2.503435 2.202518 21 1 0 -0.219104 2.042255 2.378921 22 1 0 -1.041995 3.581218 2.100508 23 1 0 -1.813742 2.334009 3.089500 24 7 0 1.004576 0.084113 0.219044 25 8 0 1.043633 2.318144 -0.802970 26 8 0 0.550830 -1.923810 1.558072 27 16 0 1.884881 1.166822 -0.558657 28 16 0 1.571875 -1.312545 0.732443 29 8 0 3.247593 1.338700 -0.101898 30 8 0 2.960609 -1.350196 1.139486 31 9 0 2.058181 0.473138 -2.046248 32 9 0 1.554165 -2.222045 -0.651081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5002675 0.2817614 0.2438870 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1850.7375089431 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1850.6661974305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1850.6900643711 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003103 -0.002073 0.002393 Ang= -0.51 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17511168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1135 299. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 8.00D-10 for 2371 2234. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 598. Iteration 2 A*A^-1 deviation from orthogonality is 8.12D-15 for 1137 291. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 729. Iteration 2 A^-1*A deviation from orthogonality is 7.77D-16 for 2416 742. Error on total polarization charges = 0.04248 SCF Done: E(RB3LYP) = -1931.62363867 A.U. after 11 cycles NFock= 11 Conv=0.55D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.98 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000581025 0.000089039 -0.000098507 2 6 -0.000032528 0.000210465 -0.000108310 3 1 -0.000085890 -0.000054976 0.000132988 4 1 -0.000001355 -0.000045967 0.000051419 5 1 -0.000029598 -0.000041769 0.000046832 6 6 0.000037013 0.000299931 -0.000072852 7 1 -0.000021336 -0.000053060 -0.000030565 8 1 -0.000034000 -0.000026371 0.000055624 9 1 -0.000008263 0.000013386 -0.000040365 10 6 0.000265223 0.000160931 0.000828460 11 1 -0.000118701 0.000052433 -0.000179432 12 1 0.000182084 -0.000224172 -0.000388571 13 1 0.000087732 -0.000151933 -0.000131084 14 6 0.000010645 -0.000463149 -0.000148969 15 1 0.000411331 0.000299793 0.000043695 16 1 0.000019102 0.000057246 0.000096113 17 6 0.000983528 -0.000118416 0.000785606 18 1 -0.000035077 -0.000077958 -0.000171593 19 1 -0.000870082 -0.000164845 -0.000593832 20 6 0.000036734 0.000061519 -0.000298842 21 1 -0.000031172 0.000064835 0.000037027 22 1 0.000034849 0.000015223 -0.000042478 23 1 -0.000050564 -0.000010810 -0.000008948 24 7 0.000759245 0.000436636 -0.000245717 25 8 0.000785303 -0.000157296 0.000237577 26 8 0.000166261 -0.000133986 -0.000662511 27 16 -0.001854133 -0.000569726 -0.000146298 28 16 -0.000923632 -0.000861501 -0.000775016 29 8 0.000627234 0.000360120 0.000393053 30 8 0.000628890 0.000092404 0.000383104 31 9 -0.000059957 -0.000016376 0.000093473 32 9 -0.000297863 0.000958352 0.000958919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854133 RMS 0.000411029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181718 RMS 0.000190144 Search for a local minimum. Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.38D-04 DEPred=-3.07D-05 R= 4.48D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.9360D-01 4.3690D-01 Trust test= 4.48D+00 RLast= 1.46D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00304 0.00373 0.00470 0.00536 Eigenvalues --- 0.00681 0.00906 0.01068 0.01302 0.01914 Eigenvalues --- 0.02181 0.02588 0.02932 0.03425 0.03631 Eigenvalues --- 0.03852 0.04088 0.04509 0.04675 0.04860 Eigenvalues --- 0.05192 0.05393 0.05430 0.05481 0.05608 Eigenvalues --- 0.05762 0.06120 0.06172 0.06366 0.06492 Eigenvalues --- 0.06794 0.06891 0.07408 0.07631 0.08526 Eigenvalues --- 0.09006 0.09733 0.10373 0.10912 0.10938 Eigenvalues --- 0.11539 0.11695 0.12384 0.13383 0.13692 Eigenvalues --- 0.14205 0.14422 0.15930 0.15997 0.16009 Eigenvalues --- 0.16047 0.16051 0.16124 0.16371 0.17394 Eigenvalues --- 0.17957 0.18276 0.18978 0.20766 0.21947 Eigenvalues --- 0.24559 0.24897 0.25002 0.26036 0.29143 Eigenvalues --- 0.29616 0.30302 0.32721 0.33486 0.34126 Eigenvalues --- 0.34233 0.34357 0.34554 0.34574 0.34646 Eigenvalues --- 0.34669 0.34698 0.34703 0.34726 0.34742 Eigenvalues --- 0.34944 0.36324 0.36722 0.42526 0.47274 Eigenvalues --- 0.50980 0.81402 0.92360 1.00658 1.02725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.34062887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42044 0.51703 -1.39544 0.22118 0.23679 Iteration 1 RMS(Cart)= 0.01899907 RMS(Int)= 0.00043651 Iteration 2 RMS(Cart)= 0.00031014 RMS(Int)= 0.00027686 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00027686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40759 -0.00002 -0.00340 0.00157 -0.00175 3.40584 R2 3.40912 0.00010 -0.00261 0.00055 -0.00206 3.40707 R3 3.41185 0.00005 -0.00028 0.00060 0.00036 3.41221 R4 3.42478 -0.00017 -0.00167 -0.00016 -0.00184 3.42295 R5 2.06383 0.00005 -0.00083 0.00087 0.00027 2.06410 R6 2.06281 0.00004 0.00002 0.00016 0.00018 2.06299 R7 2.06309 -0.00001 0.00027 -0.00025 0.00002 2.06311 R8 5.04590 0.00003 0.02080 -0.00819 0.01278 5.05867 R9 2.06226 0.00000 -0.00009 0.00002 -0.00007 2.06218 R10 2.06283 -0.00006 0.00001 -0.00015 -0.00014 2.06269 R11 2.06282 0.00003 0.00015 0.00016 0.00031 2.06313 R12 2.06011 0.00006 -0.00016 0.00031 0.00015 2.06027 R13 2.05475 0.00004 0.00023 -0.00003 0.00010 2.05485 R14 2.06314 0.00013 0.00089 -0.00017 0.00072 2.06386 R15 5.25710 -0.00012 0.02482 -0.01035 0.01436 5.27146 R16 2.06011 -0.00003 0.00016 0.00002 -0.00006 2.06005 R17 2.06913 0.00004 0.00059 -0.00026 0.00034 2.06947 R18 2.89506 -0.00007 -0.00125 -0.00016 -0.00192 2.89314 R19 4.69799 -0.00018 -0.00622 -0.01078 -0.01673 4.68126 R20 4.75782 -0.00008 -0.00184 -0.01056 -0.01269 4.74513 R21 2.06738 0.00004 0.00065 -0.00024 0.00041 2.06779 R22 2.06117 -0.00015 -0.00042 -0.00009 -0.00096 2.06021 R23 2.88824 -0.00021 -0.00116 0.00003 -0.00113 2.88711 R24 4.56163 0.00012 -0.01658 -0.00766 -0.02459 4.53704 R25 2.06735 -0.00005 -0.00020 0.00001 -0.00018 2.06716 R26 2.06623 0.00002 0.00002 0.00020 0.00021 2.06645 R27 2.06826 0.00003 0.00012 0.00014 0.00026 2.06852 R28 3.01884 -0.00088 -0.00376 -0.00074 -0.00394 3.01490 R29 3.00939 -0.00011 -0.00354 0.00000 -0.00329 3.00610 R30 2.73386 -0.00059 -0.00124 -0.00019 -0.00115 2.73271 R31 2.73707 -0.00045 -0.00193 0.00038 -0.00141 2.73566 R32 2.73531 0.00077 0.00279 -0.00029 0.00249 2.73781 R33 3.11900 -0.00009 -0.00179 0.00024 -0.00155 3.11745 R34 2.73566 0.00073 0.00298 -0.00036 0.00262 2.73827 R35 3.12899 -0.00118 -0.00551 -0.00077 -0.00629 3.12270 A1 1.90720 -0.00001 -0.00110 0.00208 0.00107 1.90827 A2 1.89674 0.00007 0.00221 -0.00061 0.00155 1.89829 A3 1.89114 -0.00002 -0.00025 -0.00154 -0.00184 1.88930 A4 1.88717 0.00008 0.00332 -0.00018 0.00308 1.89025 A5 1.90753 0.00012 0.00352 0.00076 0.00432 1.91185 A6 1.97335 -0.00023 -0.00762 -0.00040 -0.00800 1.96534 A7 1.90494 0.00000 0.00016 -0.00058 -0.00052 1.90442 A8 1.91276 0.00005 -0.00125 0.00126 0.00007 1.91283 A9 1.91244 0.00006 0.00197 -0.00065 0.00131 1.91374 A10 1.90840 -0.00003 0.00094 -0.00085 0.00014 1.90854 A11 1.91411 -0.00004 -0.00025 0.00038 0.00014 1.91425 A12 1.91114 -0.00003 -0.00158 0.00045 -0.00114 1.91001 A13 2.55848 0.00001 -0.00208 -0.00052 -0.00268 2.55580 A14 1.91531 -0.00001 0.00054 -0.00078 -0.00024 1.91507 A15 1.91366 0.00005 0.00132 0.00076 0.00208 1.91574 A16 1.90998 0.00000 -0.00042 -0.00057 -0.00099 1.90900 A17 1.91006 -0.00001 0.00010 0.00021 0.00031 1.91037 A18 1.91081 -0.00002 -0.00063 0.00004 -0.00059 1.91023 A19 1.90393 -0.00001 -0.00093 0.00034 -0.00059 1.90334 A20 1.92647 -0.00001 -0.00050 0.00053 0.00000 1.92648 A21 1.91217 0.00020 0.00117 0.00229 0.00354 1.91571 A22 1.88695 0.00002 0.00266 -0.00106 0.00161 1.88856 A23 1.91526 -0.00006 0.00365 -0.00136 0.00231 1.91757 A24 1.90876 -0.00004 -0.00282 0.00005 -0.00276 1.90599 A25 1.91400 -0.00012 -0.00433 -0.00045 -0.00479 1.90921 A26 2.91449 -0.00037 0.01197 0.00059 0.01246 2.92695 A27 1.85314 0.00021 -0.00403 0.00123 -0.00252 1.85063 A28 1.84020 0.00010 0.00462 -0.00050 0.00399 1.84419 A29 2.01161 -0.00036 0.00166 -0.00252 -0.00092 2.01069 A30 1.87299 -0.00011 -0.00281 0.00154 -0.00108 1.87191 A31 1.93658 0.00010 0.00077 -0.00030 -0.00022 1.93636 A32 1.94105 0.00008 -0.00051 0.00082 0.00075 1.94180 A33 2.15568 0.00009 0.00269 0.00071 0.00316 2.15884 A34 2.74079 -0.00016 0.00998 -0.00161 0.00812 2.74892 A35 1.02589 -0.00002 0.00108 0.00259 0.00372 1.02960 A36 1.91837 -0.00024 0.00196 -0.00394 -0.00144 1.91692 A37 1.92093 0.00004 -0.00294 0.00238 -0.00221 1.91871 A38 1.93215 0.00039 -0.00075 0.00309 0.00273 1.93488 A39 1.87871 -0.00008 -0.00025 -0.00275 -0.00256 1.87615 A40 1.92068 0.00000 -0.00175 -0.00014 -0.00225 1.91843 A41 1.89208 -0.00012 0.00371 0.00128 0.00565 1.89772 A42 2.61010 -0.00070 -0.02403 -0.00714 -0.03203 2.57807 A43 1.93073 0.00012 0.00206 0.00181 0.00387 1.93460 A44 1.93481 -0.00005 0.00150 -0.00078 0.00071 1.93553 A45 1.94728 -0.00007 -0.00065 -0.00107 -0.00171 1.94557 A46 1.88120 -0.00004 -0.00136 0.00052 -0.00085 1.88034 A47 1.88417 -0.00001 -0.00071 -0.00059 -0.00129 1.88288 A48 1.88329 0.00005 -0.00099 0.00013 -0.00086 1.88243 A49 2.43780 -0.00024 -0.00276 0.00170 -0.00123 2.43657 A50 1.66577 -0.00008 -0.00101 -0.00122 -0.00236 1.66341 A51 2.15921 0.00032 0.00407 0.00007 0.00441 2.16363 A52 1.99184 -0.00006 -0.00302 0.00016 -0.00416 1.98768 A53 1.12558 0.00002 -0.00523 0.00205 -0.00305 1.12254 A54 2.01004 0.00020 0.01441 0.00522 0.01956 2.02960 A55 1.71259 -0.00004 -0.00322 -0.00139 -0.00449 1.70811 A56 1.87670 0.00043 0.00506 -0.00036 0.00474 1.88144 A57 2.03269 -0.00008 -0.00073 -0.00051 -0.00152 2.03117 A58 1.78419 -0.00007 -0.00227 0.00093 -0.00103 1.78317 A59 2.10161 -0.00028 -0.00245 -0.00062 -0.00301 2.09860 A60 1.81659 -0.00018 -0.00057 0.00025 -0.00036 1.81622 A61 1.80850 0.00017 0.00039 0.00081 0.00120 1.80969 A62 1.87840 0.00014 0.00291 -0.00006 0.00277 1.88117 A63 2.04338 -0.00002 -0.00234 0.00056 -0.00174 2.04165 A64 1.78089 -0.00018 0.00032 -0.00089 -0.00051 1.78038 A65 2.10019 -0.00005 -0.00162 0.00012 -0.00148 2.09871 A66 1.81002 -0.00007 0.00006 -0.00045 -0.00045 1.80957 A67 1.80381 0.00015 0.00113 0.00040 0.00153 1.80534 A68 1.58380 0.00032 -0.00823 0.00177 -0.00664 1.57717 D1 -3.08495 -0.00002 -0.00526 -0.00104 -0.00638 -3.09133 D2 -0.99546 -0.00003 -0.00477 -0.00167 -0.00649 -1.00195 D3 1.10198 -0.00001 -0.00626 -0.00075 -0.00703 1.09495 D4 1.14256 -0.00015 -0.00989 -0.00164 -0.01160 1.13096 D5 -3.05114 -0.00016 -0.00940 -0.00228 -0.01170 -3.06284 D6 -0.95370 -0.00014 -0.01089 -0.00135 -0.01225 -0.96595 D7 -1.00801 0.00010 -0.00180 0.00017 -0.00164 -1.00965 D8 1.08147 0.00009 -0.00131 -0.00046 -0.00174 1.07973 D9 -3.10428 0.00011 -0.00280 0.00046 -0.00229 -3.10656 D10 1.16727 -0.00007 -0.00912 -0.00677 -0.01587 1.15140 D11 -3.01746 -0.00006 -0.00784 -0.00652 -0.01434 -3.03180 D12 -0.92982 -0.00004 -0.00842 -0.00599 -0.01440 -0.94422 D13 -3.05424 0.00005 -0.00519 -0.00644 -0.01164 -3.06587 D14 -0.95579 0.00006 -0.00391 -0.00619 -0.01010 -0.96589 D15 1.13186 0.00008 -0.00449 -0.00566 -0.01016 1.12170 D16 -0.89946 -0.00011 -0.01024 -0.00657 -0.01682 -0.91628 D17 1.19899 -0.00010 -0.00896 -0.00632 -0.01529 1.18371 D18 -2.99655 -0.00008 -0.00954 -0.00579 -0.01534 -3.01189 D19 -2.94645 -0.00007 -0.01497 -0.00308 -0.01798 -2.96443 D20 -0.83549 -0.00002 -0.00985 -0.00295 -0.01281 -0.84830 D21 1.24964 -0.00003 -0.01287 -0.00280 -0.01560 1.23404 D22 1.26838 -0.00014 -0.01672 -0.00511 -0.02187 1.24651 D23 -2.90384 -0.00009 -0.01161 -0.00498 -0.01670 -2.92054 D24 -0.81871 -0.00009 -0.01462 -0.00483 -0.01949 -0.83821 D25 -0.84606 -0.00019 -0.01863 -0.00569 -0.02433 -0.87038 D26 1.26491 -0.00014 -0.01352 -0.00557 -0.01916 1.24575 D27 -2.93315 -0.00015 -0.01653 -0.00541 -0.02195 -2.95510 D28 0.91044 0.00000 -0.00028 0.00170 0.00150 0.91194 D29 -1.07360 -0.00001 0.00249 -0.00034 0.00205 -1.07155 D30 3.06200 0.00004 -0.00125 0.00058 -0.00129 3.06071 D31 2.98716 0.00004 0.00026 0.00374 0.00419 2.99135 D32 1.00312 0.00003 0.00303 0.00170 0.00474 1.00786 D33 -1.14447 0.00008 -0.00072 0.00262 0.00141 -1.14306 D34 -1.19315 0.00007 0.00197 0.00378 0.00585 -1.18730 D35 3.10600 0.00006 0.00474 0.00174 0.00640 3.11240 D36 0.95841 0.00011 0.00100 0.00266 0.00307 0.96147 D37 0.53040 -0.00001 0.00027 0.00028 0.00062 0.53102 D38 -1.56177 -0.00005 0.00113 -0.00040 0.00077 -1.56100 D39 2.62564 0.00004 0.00263 -0.00065 0.00199 2.62762 D40 0.01392 -0.00003 0.00067 -0.00018 0.00049 0.01441 D41 -1.50566 0.00011 0.01417 0.00311 0.01748 -1.48819 D42 -0.21600 -0.00003 0.00382 0.00216 0.00607 -0.20993 D43 1.90174 0.00005 0.00637 0.00341 0.00982 1.91156 D44 -2.28442 -0.00011 0.00252 0.00234 0.00487 -2.27955 D45 -0.76304 0.00002 0.00884 0.00345 0.01246 -0.75058 D46 1.23192 0.00001 0.01946 0.00311 0.02279 1.25471 D47 -0.30815 -0.00006 0.00482 -0.00440 0.00037 -0.30777 D48 -3.08990 0.00018 0.02164 0.00378 0.02570 -3.06419 D49 1.65323 0.00011 0.00700 -0.00373 0.00329 1.65651 D50 -0.96605 0.00026 0.01967 0.00560 0.02579 -0.94026 D51 -2.50611 0.00019 0.00503 -0.00191 0.00338 -2.50273 D52 1.16697 -0.00011 0.01502 -0.00123 0.01382 1.18080 D53 -0.89931 0.00011 0.01588 0.00310 0.01917 -0.88014 D54 -2.99072 -0.00002 0.01368 -0.00199 0.01183 -2.97889 D55 -3.00955 -0.00002 0.01157 -0.00166 0.00966 -2.99989 D56 1.20735 0.00020 0.01243 0.00266 0.01501 1.22236 D57 -0.88406 0.00007 0.01022 -0.00243 0.00766 -0.87640 D58 -0.92604 -0.00004 0.00819 0.00061 0.00864 -0.91740 D59 -2.99233 0.00018 0.00905 0.00494 0.01399 -2.97834 D60 1.19945 0.00005 0.00684 -0.00016 0.00665 1.20610 D61 0.68458 0.00004 -0.01837 -0.00303 -0.02123 0.66335 D62 -2.68623 0.00011 -0.01603 -0.00016 -0.01605 -2.70228 D63 -2.93052 -0.00016 -0.00634 -0.00429 -0.01052 -2.94103 D64 -0.01814 -0.00009 -0.00399 -0.00142 -0.00534 -0.02348 D65 -0.17381 0.00006 -0.00488 0.00310 -0.00177 -0.17558 D66 1.81707 0.00030 0.01277 0.00941 0.02224 1.83931 D67 -1.97083 -0.00014 -0.01325 -0.00474 -0.01814 -1.98896 D68 0.02006 0.00010 0.00440 0.00157 0.00587 0.02593 D69 -1.48847 -0.00024 -0.05138 -0.00452 -0.05544 -1.54391 D70 2.70418 0.00008 -0.05197 0.00053 -0.05089 2.65329 D71 0.62708 0.00019 -0.05180 0.00153 -0.04988 0.57720 D72 1.06776 0.00009 -0.00536 -0.00359 -0.00963 1.05814 D73 -3.12953 0.00009 -0.00477 -0.00227 -0.00771 -3.13724 D74 -1.03006 0.00007 -0.00544 -0.00336 -0.00946 -1.03952 D75 -3.09129 0.00004 -0.00455 -0.00659 -0.01115 -3.10243 D76 -1.00540 0.00004 -0.00396 -0.00527 -0.00923 -1.01462 D77 1.09408 0.00002 -0.00462 -0.00635 -0.01098 1.08309 D78 -1.04085 -0.00013 -0.00366 -0.00923 -0.01221 -1.05307 D79 1.04503 -0.00013 -0.00306 -0.00791 -0.01029 1.03474 D80 -3.13867 -0.00015 -0.00373 -0.00900 -0.01205 3.13246 D81 0.93504 0.00031 0.04421 0.00186 0.04552 0.98055 D82 -0.23026 -0.00020 0.00355 -0.00085 0.00266 -0.22759 D83 2.18897 -0.00024 0.00466 -0.00272 0.00175 2.19071 D84 -2.13686 -0.00012 0.00339 -0.00139 0.00188 -2.13498 D85 -3.09646 -0.00022 0.00151 -0.00428 -0.00273 -3.09919 D86 -0.67724 -0.00026 0.00263 -0.00616 -0.00365 -0.68088 D87 1.28013 -0.00014 0.00135 -0.00482 -0.00352 1.27661 D88 0.02830 0.00014 0.00621 0.00219 0.00836 0.03666 D89 -2.40199 0.00009 0.00792 0.00147 0.00934 -2.39265 D90 1.92688 0.00004 0.00736 0.00131 0.00858 1.93546 D91 2.99220 0.00011 0.00693 0.00476 0.01157 3.00377 D92 0.56190 0.00005 0.00863 0.00403 0.01256 0.57446 D93 -1.39241 0.00000 0.00807 0.00388 0.01179 -1.38061 D94 0.03143 -0.00010 -0.00832 -0.00114 -0.01015 0.02128 D95 -2.35374 -0.00018 -0.01049 0.00076 -0.01011 -2.36385 D96 1.91553 -0.00010 -0.00923 -0.00013 -0.00971 1.90582 D97 1.11633 -0.00015 -0.01393 -0.00083 -0.01503 1.10130 D98 -2.76413 -0.00007 -0.01596 0.00013 -0.01609 -2.78022 D99 -0.76201 0.00003 -0.01534 0.00036 -0.01527 -0.77728 D100 -0.02810 -0.00014 -0.00616 -0.00217 -0.00825 -0.03635 D101 2.37463 -0.00007 -0.00819 -0.00121 -0.00932 2.36531 D102 -1.90643 0.00004 -0.00756 -0.00098 -0.00850 -1.91493 D103 -0.49796 -0.00006 -0.01231 -0.00326 -0.01562 -0.51358 D104 1.45256 0.00000 -0.00903 -0.00379 -0.01295 1.43961 D105 -2.62613 -0.00001 -0.01030 -0.00368 -0.01411 -2.64024 Item Value Threshold Converged? Maximum Force 0.001182 0.000002 NO RMS Force 0.000190 0.000001 NO Maximum Displacement 0.086652 0.000006 NO RMS Displacement 0.019165 0.000004 NO Predicted change in Energy=-8.005658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.152562 -0.584944 -0.043753 2 6 0 0.106858 -2.334780 0.385488 3 1 0 1.083100 -2.633422 0.773857 4 1 0 -0.653882 -2.504541 1.149841 5 1 0 -0.131824 -2.924336 -0.501853 6 6 0 -1.479794 -0.065360 -0.605934 7 1 0 -2.190157 -0.125058 0.220303 8 1 0 -1.434224 0.961678 -0.972744 9 1 0 -1.808869 -0.718929 -1.416182 10 6 0 1.320873 -0.349987 -1.400315 11 1 0 1.505189 0.712187 -1.562952 12 1 0 2.255628 -0.856621 -1.172397 13 1 0 0.885545 -0.781605 -2.304186 14 6 0 0.609182 0.350910 1.438357 15 1 0 1.521583 -0.110475 1.816560 16 1 0 -0.182117 0.152338 2.168902 17 6 0 0.803759 1.854525 1.225760 18 1 0 -0.155743 2.322794 0.986149 19 1 0 1.472456 2.027185 0.382191 20 6 0 1.404874 2.506577 2.469802 21 1 0 2.383933 2.076487 2.700172 22 1 0 1.540027 3.581347 2.320190 23 1 0 0.762415 2.367733 3.345099 24 7 0 3.729016 0.103188 0.712846 25 8 0 3.726731 2.296631 -0.398807 26 8 0 3.284142 -1.876907 2.096385 27 16 0 4.597663 1.191122 -0.066392 28 16 0 4.322010 -1.248028 1.307067 29 8 0 5.929101 1.440150 0.447649 30 8 0 5.686459 -1.209257 1.793347 31 9 0 4.870645 0.446855 -1.513112 32 9 0 4.421007 -2.201317 -0.039064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802294 0.000000 3 H 2.393878 1.092276 0.000000 4 H 2.399974 1.091686 1.781876 0.000000 5 H 2.400726 1.091751 1.785528 1.782376 0.000000 6 C 1.802942 2.941199 3.881649 3.116807 3.162530 7 H 2.401989 3.191620 4.160833 2.980961 3.548831 8 H 2.402697 3.884117 4.723588 4.138717 4.125419 9 H 2.397650 3.086584 4.101834 3.332699 2.917584 10 C 1.805662 2.932973 3.161905 3.878796 3.089472 11 H 2.412491 3.877596 4.102674 4.729500 4.126747 12 H 2.402193 3.037955 2.884398 4.071078 3.228777 13 H 2.384428 3.202039 3.597584 4.155556 2.979050 14 C 1.811346 2.928104 3.093929 3.135630 3.878239 15 H 2.357988 2.999491 2.764916 3.302835 4.003325 16 H 2.356149 3.074057 3.362646 2.884451 4.074480 17 C 2.826080 4.329203 4.519283 4.596949 5.166960 18 H 3.100111 4.703482 5.113109 4.855729 5.454089 19 H 2.957493 4.570734 4.693215 5.064301 5.279471 20 C 4.176571 5.428438 5.422117 5.576027 6.378635 21 H 4.426212 5.477418 5.252247 5.711188 6.449049 22 H 4.987110 6.387300 6.420536 6.574268 7.285803 23 H 4.535916 5.594880 5.632555 5.528482 6.603385 24 N 3.719811 4.378456 3.807049 5.118692 5.054451 25 O 4.604804 5.930309 5.715711 6.681268 6.492885 26 O 4.007013 3.637574 2.676934 4.098524 4.417779 27 S 4.786841 5.727435 5.261683 6.535739 6.284479 28 S 4.432685 4.449477 3.562887 5.134496 5.091055 29 O 6.140919 6.939198 6.339095 7.706447 7.528951 30 O 5.864190 5.863516 4.925294 6.503214 6.485512 31 F 5.048161 5.834024 5.391088 6.806060 6.116557 32 F 4.564243 4.337043 3.462539 5.221105 4.633056 6 7 8 9 10 6 C 0.000000 7 H 1.091260 0.000000 8 H 1.091528 1.782075 0.000000 9 H 1.091762 1.782175 1.778043 0.000000 10 C 2.925027 3.873542 3.081207 3.151452 0.000000 11 H 3.229641 4.187667 3.008444 3.612839 1.090246 12 H 3.860097 4.715910 4.118383 4.074128 1.087379 13 H 2.998648 4.032870 3.192663 2.837665 1.092148 14 C 2.952325 3.089741 3.218999 3.891005 3.009289 15 H 3.857302 4.040454 4.203157 4.681106 3.232018 16 H 3.071005 2.811799 3.477462 4.032153 3.905205 17 C 3.500810 3.727362 3.261773 4.519773 3.467499 18 H 3.160873 3.273735 2.706365 4.213799 3.875482 19 H 3.751122 4.251246 3.379340 4.641377 2.975106 20 C 4.939263 4.990991 4.722109 5.986059 4.810906 21 H 5.517810 5.649677 5.414004 6.506790 4.881790 22 H 5.565967 5.662265 5.152888 6.608173 5.417156 23 H 5.153455 4.969511 5.044401 6.229669 5.496984 24 N 5.375806 5.944014 5.498842 5.989725 3.235734 25 O 5.720996 6.423195 5.361619 6.385258 3.714264 26 O 5.768822 6.046206 6.303974 6.294267 4.291016 27 S 6.229393 6.920190 6.103915 6.820108 3.858980 28 S 6.222476 6.697047 6.573779 6.729317 4.140438 29 O 7.633368 8.271875 7.514320 8.246918 5.277815 30 O 7.643313 8.105001 7.941558 8.168319 5.476876 31 F 6.435324 7.292924 6.348890 6.781176 3.639857 32 F 6.301040 6.934380 6.720121 6.550212 3.858920 11 12 13 14 15 11 H 0.000000 12 H 1.782372 0.000000 13 H 1.778989 1.778680 0.000000 14 C 3.152968 3.314355 3.919897 0.000000 15 H 3.478239 3.166926 4.223211 1.090133 0.000000 16 H 4.133663 4.257333 4.692619 1.095117 1.759492 17 C 3.094165 3.899922 4.406403 1.530985 2.173831 18 H 3.442480 4.536817 4.641970 2.162852 3.069821 19 H 2.348164 3.368448 3.930699 2.161164 2.574766 20 C 4.415088 5.029960 5.820035 2.518711 2.699871 21 H 4.561550 4.859668 5.954617 2.778405 2.511418 22 H 4.828260 5.692610 6.391288 3.475605 3.726061 23 H 5.232734 5.747513 6.468996 2.779698 3.009033 24 N 3.239683 2.578031 4.239183 3.212646 2.477215 25 O 2.966639 3.564489 4.601994 4.108541 3.945211 26 O 4.822740 3.575438 5.130105 3.542820 2.511015 27 S 3.468785 3.301761 4.762268 4.344906 3.834310 28 S 4.473694 3.251289 5.006795 4.044618 3.065290 29 O 4.913598 4.625377 6.160053 5.519917 4.868734 30 O 5.695587 4.548692 6.326251 5.323428 4.307442 31 F 3.376267 2.941674 4.244518 5.184635 4.755370 32 F 4.394626 2.789537 4.432365 4.819403 4.027607 16 17 18 19 20 16 H 0.000000 17 C 2.181493 0.000000 18 H 2.471938 1.094227 0.000000 19 H 3.073272 1.090218 1.761585 0.000000 20 C 2.855087 1.527793 2.161140 2.143013 0.000000 21 H 3.251033 2.172581 3.073841 2.491236 1.093895 22 H 3.840153 2.172967 2.497851 2.485121 1.093518 23 H 2.680216 2.180984 2.531734 3.065771 1.094612 24 N 4.173665 3.447810 4.482488 2.983817 3.776879 25 O 5.144922 3.373194 4.122183 2.400899 3.696487 26 O 4.017218 4.564413 5.541021 4.632775 4.783933 27 S 5.377910 4.062446 4.998339 3.266060 4.284461 28 S 4.794888 4.691539 5.736203 4.438736 4.894762 29 O 6.478284 5.200605 6.172064 4.495618 5.069024 30 O 6.036156 5.792208 6.874466 5.497613 5.709377 31 F 6.258943 5.101227 5.918617 4.199679 5.667242 32 F 5.621705 5.579796 6.516539 5.172199 6.128273 21 22 23 24 25 21 H 0.000000 22 H 1.766683 0.000000 23 H 1.769202 1.768609 0.000000 24 N 3.106867 4.412802 4.567017 0.000000 25 O 3.384559 3.718214 4.775882 2.459059 0.000000 26 O 4.099299 5.734506 5.092677 2.456189 4.882651 27 S 3.652170 4.556104 5.266100 1.595419 1.446088 28 S 4.092589 5.664690 5.467908 1.590762 3.978564 29 O 4.248176 5.230211 5.995854 2.588083 2.510076 30 O 4.746064 6.357700 6.280844 2.592601 4.575732 31 F 5.156665 5.967601 6.646016 2.525136 2.443744 32 F 5.472905 6.877887 6.761218 2.520905 4.565410 26 27 28 29 30 26 O 0.000000 27 S 3.976901 0.000000 28 S 1.447647 2.812797 0.000000 29 O 4.551594 1.448786 3.247713 0.000000 30 O 2.511716 3.225822 1.449032 2.981466 0.000000 31 F 4.576606 1.649682 3.335721 2.439579 3.786942 32 F 2.440870 3.397146 1.652462 3.971337 2.437885 31 32 31 F 0.000000 32 F 3.063952 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628399 -0.424279 -0.395507 2 6 0 -2.730877 -2.189744 -0.047804 3 1 0 -1.751556 -2.547649 0.277620 4 1 0 -3.461585 -2.365162 0.744076 5 1 0 -3.036731 -2.724304 -0.949258 6 6 0 -4.260913 0.190050 -0.851684 7 1 0 -4.933594 0.119309 0.004671 8 1 0 -4.187459 1.231150 -1.171290 9 1 0 -4.656166 -0.408426 -1.674817 10 6 0 -1.515933 -0.171561 -1.795138 11 1 0 -1.292877 0.888735 -1.916192 12 1 0 -0.594712 -0.727371 -1.637596 13 1 0 -2.011846 -0.539496 -2.695960 14 6 0 -2.061856 0.417400 1.105019 15 1 0 -1.153887 -0.099743 1.415735 16 1 0 -2.825918 0.216176 1.863307 17 6 0 -1.811473 1.920254 0.954501 18 1 0 -2.759627 2.439389 0.784693 19 1 0 -1.176212 2.106315 0.088244 20 6 0 -1.124421 2.484453 2.196995 21 1 0 -0.155503 2.003058 2.358430 22 1 0 -0.949258 3.558727 2.091944 23 1 0 -1.730516 2.329478 3.095219 24 7 0 1.006491 0.075907 0.216356 25 8 0 1.048536 2.319744 -0.788829 26 8 0 0.540389 -1.949803 1.524834 27 16 0 1.884609 1.163814 -0.552232 28 16 0 1.566691 -1.326552 0.716167 29 8 0 3.248409 1.331416 -0.092953 30 8 0 2.952871 -1.368773 1.136183 31 9 0 2.056253 0.481145 -2.044196 32 9 0 1.560236 -2.215515 -0.676791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023039 0.2819686 0.2436435 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.7138634701 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.6424360125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.6662636612 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003359 -0.002190 0.003170 Ang= -0.59 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17511168. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 140. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1774 602. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-13 for 1346 1270. Error on total polarization charges = 0.04249 SCF Done: E(RB3LYP) = -1931.62374525 A.U. after 11 cycles NFock= 11 Conv=0.53D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.95 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000331454 0.000292848 -0.000062874 2 6 -0.000026230 -0.000197660 -0.000141949 3 1 -0.000202135 0.000013997 0.000063555 4 1 0.000058325 0.000002337 0.000065840 5 1 0.000046740 0.000017689 0.000032730 6 6 -0.000347885 0.000207556 -0.000428935 7 1 0.000008187 -0.000014095 0.000032923 8 1 0.000067301 -0.000000474 0.000131334 9 1 -0.000014920 0.000038347 0.000000019 10 6 -0.000218500 -0.000258443 -0.000148077 11 1 0.000085733 0.000000614 -0.000005979 12 1 0.000177381 0.000009863 0.000056988 13 1 -0.000072635 -0.000038681 0.000070540 14 6 -0.000382336 -0.000738223 0.000645011 15 1 0.000462194 0.000247826 0.000095007 16 1 0.000011280 0.000005803 -0.000075297 17 6 0.000286505 0.000164307 0.000396783 18 1 0.000027475 -0.000171928 -0.000248434 19 1 -0.000399899 0.000226151 -0.000264383 20 6 0.000202217 0.000345938 0.000019041 21 1 -0.000032374 -0.000027716 -0.000198101 22 1 -0.000042685 -0.000036231 -0.000152642 23 1 0.000018631 -0.000008912 -0.000014533 24 7 -0.000490891 0.000753309 -0.000183386 25 8 -0.000046224 0.000040746 0.000248159 26 8 -0.000460501 -0.000123687 -0.000127769 27 16 0.000727002 -0.000122704 0.000449128 28 16 0.001485659 -0.000626300 0.000146621 29 8 -0.000452929 -0.000061099 -0.000140929 30 8 -0.000709167 0.000013960 -0.000145862 31 9 0.000058774 -0.000138070 -0.000200171 32 9 -0.000155549 0.000182932 0.000085642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485659 RMS 0.000298310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710390 RMS 0.000151582 Search for a local minimum. Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.07D-04 DEPred=-8.01D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.9360D-01 5.0845D-01 Trust test= 1.33D+00 RLast= 1.69D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00299 0.00375 0.00464 0.00508 Eigenvalues --- 0.00650 0.00879 0.01077 0.01310 0.01817 Eigenvalues --- 0.02071 0.02483 0.02923 0.03400 0.03608 Eigenvalues --- 0.03875 0.04089 0.04476 0.04677 0.04772 Eigenvalues --- 0.05230 0.05333 0.05399 0.05484 0.05578 Eigenvalues --- 0.05828 0.06125 0.06172 0.06364 0.06485 Eigenvalues --- 0.06803 0.06915 0.07392 0.07553 0.08538 Eigenvalues --- 0.08922 0.09819 0.10214 0.10895 0.10990 Eigenvalues --- 0.11533 0.11749 0.12400 0.13356 0.13609 Eigenvalues --- 0.14148 0.14323 0.15954 0.16005 0.16008 Eigenvalues --- 0.16046 0.16081 0.16138 0.16347 0.17185 Eigenvalues --- 0.17509 0.18489 0.19078 0.20750 0.22347 Eigenvalues --- 0.24838 0.24890 0.25152 0.25935 0.29105 Eigenvalues --- 0.29474 0.30267 0.32674 0.33467 0.34116 Eigenvalues --- 0.34227 0.34353 0.34554 0.34591 0.34644 Eigenvalues --- 0.34668 0.34698 0.34705 0.34711 0.34758 Eigenvalues --- 0.34925 0.36413 0.36736 0.42631 0.47246 Eigenvalues --- 0.51835 0.82160 0.92395 1.00747 1.06399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.12341885D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29400 -0.70789 0.99122 -0.89111 0.31379 Iteration 1 RMS(Cart)= 0.00751273 RMS(Int)= 0.00008633 Iteration 2 RMS(Cart)= 0.00004022 RMS(Int)= 0.00007270 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40584 0.00014 -0.00073 0.00063 -0.00008 3.40576 R2 3.40707 0.00039 0.00004 0.00025 0.00029 3.40736 R3 3.41221 -0.00003 -0.00016 0.00021 0.00007 3.41228 R4 3.42295 0.00019 0.00012 0.00009 0.00020 3.42315 R5 2.06410 -0.00015 -0.00014 -0.00019 -0.00026 2.06385 R6 2.06299 0.00000 0.00000 0.00005 0.00005 2.06304 R7 2.06311 -0.00004 0.00008 -0.00018 -0.00010 2.06301 R8 5.05867 0.00002 0.00684 -0.00582 0.00108 5.05976 R9 2.06218 0.00003 -0.00001 0.00005 0.00004 2.06222 R10 2.06269 -0.00006 -0.00005 -0.00009 -0.00014 2.06255 R11 2.06313 -0.00001 0.00000 0.00004 0.00004 2.06317 R12 2.06027 0.00002 -0.00006 0.00025 0.00019 2.06046 R13 2.05485 0.00014 0.00018 -0.00005 0.00010 2.05495 R14 2.06386 -0.00001 0.00023 -0.00012 0.00011 2.06397 R15 5.27146 -0.00002 0.00837 -0.01057 -0.00223 5.26923 R16 2.06005 0.00012 -0.00006 0.00067 0.00055 2.06060 R17 2.06947 -0.00006 0.00012 -0.00012 0.00000 2.06947 R18 2.89314 0.00048 0.00028 0.00070 0.00085 2.89399 R19 4.68126 -0.00005 -0.00046 -0.00839 -0.00878 4.67248 R20 4.74513 0.00001 0.00033 -0.00568 -0.00543 4.73970 R21 2.06779 -0.00004 0.00017 -0.00009 0.00007 2.06786 R22 2.06021 -0.00011 -0.00075 0.00082 -0.00005 2.06017 R23 2.88711 -0.00011 -0.00068 0.00029 -0.00039 2.88672 R24 4.53704 0.00005 -0.00392 -0.00196 -0.00599 4.53105 R25 2.06716 -0.00006 -0.00019 0.00004 -0.00014 2.06702 R26 2.06645 -0.00003 0.00003 -0.00008 -0.00005 2.06640 R27 2.06852 -0.00001 -0.00005 0.00012 0.00007 2.06859 R28 3.01490 -0.00012 -0.00067 -0.00099 -0.00151 3.01340 R29 3.00610 0.00053 -0.00035 0.00016 -0.00012 3.00599 R30 2.73271 0.00016 -0.00019 -0.00003 -0.00015 2.73256 R31 2.73566 0.00026 -0.00040 0.00029 -0.00006 2.73559 R32 2.73781 -0.00048 0.00055 -0.00027 0.00029 2.73809 R33 3.11745 0.00024 -0.00041 0.00044 0.00003 3.11748 R34 2.73827 -0.00071 0.00052 -0.00034 0.00018 2.73845 R35 3.12270 -0.00012 -0.00141 -0.00049 -0.00191 3.12079 A1 1.90827 0.00008 0.00021 0.00004 0.00029 1.90856 A2 1.89829 -0.00007 -0.00032 0.00042 0.00010 1.89839 A3 1.88930 -0.00004 0.00006 0.00017 0.00020 1.88950 A4 1.89025 -0.00006 0.00066 -0.00079 -0.00015 1.89010 A5 1.91185 -0.00001 0.00057 0.00037 0.00095 1.91280 A6 1.96534 0.00010 -0.00117 -0.00021 -0.00136 1.96398 A7 1.90442 0.00000 -0.00024 -0.00059 -0.00086 1.90357 A8 1.91283 0.00003 -0.00027 0.00058 0.00032 1.91315 A9 1.91374 0.00002 0.00095 -0.00043 0.00052 1.91426 A10 1.90854 -0.00007 0.00006 -0.00041 -0.00033 1.90821 A11 1.91425 0.00000 -0.00019 0.00030 0.00012 1.91437 A12 1.91001 0.00003 -0.00033 0.00055 0.00022 1.91023 A13 2.55580 0.00005 -0.00047 -0.00030 -0.00077 2.55502 A14 1.91507 -0.00006 0.00006 -0.00062 -0.00056 1.91451 A15 1.91574 -0.00013 0.00024 -0.00059 -0.00035 1.91539 A16 1.90900 0.00008 0.00009 0.00020 0.00029 1.90928 A17 1.91037 0.00004 -0.00007 0.00006 -0.00002 1.91036 A18 1.91023 0.00000 -0.00020 0.00031 0.00012 1.91035 A19 1.90334 0.00006 -0.00013 0.00065 0.00053 1.90387 A20 1.92648 0.00005 -0.00017 0.00031 0.00014 1.92662 A21 1.91571 0.00005 0.00028 0.00145 0.00175 1.91746 A22 1.88856 -0.00010 0.00064 -0.00093 -0.00029 1.88826 A23 1.91757 -0.00013 0.00041 -0.00046 -0.00002 1.91755 A24 1.90599 0.00004 -0.00060 0.00005 -0.00056 1.90544 A25 1.90921 0.00011 -0.00062 -0.00042 -0.00105 1.90815 A26 2.92695 -0.00007 0.00313 0.00039 0.00348 2.93042 A27 1.85063 0.00010 -0.00060 -0.00018 -0.00071 1.84992 A28 1.84419 0.00011 0.00114 0.00017 0.00128 1.84547 A29 2.01069 -0.00041 -0.00037 -0.00373 -0.00410 2.00659 A30 1.87191 -0.00005 -0.00068 0.00130 0.00068 1.87259 A31 1.93636 0.00017 0.00037 0.00216 0.00234 1.93870 A32 1.94180 0.00010 0.00010 0.00047 0.00067 1.94247 A33 2.15884 -0.00004 0.00091 0.00077 0.00165 2.16049 A34 2.74892 -0.00019 0.00232 -0.00220 0.00006 2.74898 A35 1.02960 0.00011 0.00017 0.00146 0.00165 1.03125 A36 1.91692 -0.00030 0.00028 -0.00163 -0.00121 1.91572 A37 1.91871 0.00005 -0.00074 0.00047 -0.00068 1.91803 A38 1.93488 0.00058 0.00157 0.00176 0.00343 1.93831 A39 1.87615 0.00003 -0.00021 -0.00128 -0.00138 1.87477 A40 1.91843 0.00007 -0.00001 0.00130 0.00119 1.91962 A41 1.89772 -0.00045 -0.00097 -0.00070 -0.00152 1.89620 A42 2.57807 -0.00049 -0.00616 -0.00607 -0.01253 2.56554 A43 1.93460 -0.00022 -0.00027 -0.00003 -0.00030 1.93430 A44 1.93553 -0.00020 0.00045 -0.00174 -0.00129 1.93424 A45 1.94557 0.00009 -0.00035 0.00126 0.00090 1.94647 A46 1.88034 0.00015 -0.00033 0.00037 0.00004 1.88038 A47 1.88288 0.00011 0.00042 -0.00013 0.00029 1.88317 A48 1.88243 0.00009 0.00009 0.00029 0.00039 1.88282 A49 2.43657 0.00011 -0.00070 0.00078 0.00006 2.43664 A50 1.66341 -0.00001 -0.00032 0.00010 -0.00025 1.66316 A51 2.16363 -0.00011 0.00099 -0.00078 0.00026 2.16389 A52 1.98768 0.00018 -0.00109 0.00123 -0.00023 1.98746 A53 1.12254 0.00007 -0.00137 0.00201 0.00066 1.12320 A54 2.02960 0.00013 0.00432 0.00349 0.00778 2.03738 A55 1.70811 0.00004 -0.00065 -0.00089 -0.00152 1.70659 A56 1.88144 -0.00013 0.00105 -0.00048 0.00058 1.88202 A57 2.03117 -0.00001 0.00065 -0.00145 -0.00086 2.03030 A58 1.78317 0.00010 -0.00081 0.00075 0.00000 1.78317 A59 2.09860 0.00014 -0.00050 0.00019 -0.00030 2.09830 A60 1.81622 -0.00011 -0.00092 0.00124 0.00032 1.81654 A61 1.80969 0.00000 0.00011 0.00034 0.00045 1.81014 A62 1.88117 -0.00014 0.00072 -0.00076 -0.00004 1.88114 A63 2.04165 0.00002 -0.00028 -0.00007 -0.00035 2.04129 A64 1.78038 0.00001 0.00062 -0.00091 -0.00028 1.78010 A65 2.09871 0.00009 -0.00097 0.00102 0.00006 2.09877 A66 1.80957 -0.00009 -0.00044 0.00045 -0.00003 1.80953 A67 1.80534 0.00010 0.00059 0.00009 0.00068 1.80603 A68 1.57717 0.00018 -0.00126 0.00074 -0.00058 1.57659 D1 -3.09133 0.00001 -0.00139 -0.00068 -0.00208 -3.09341 D2 -1.00195 -0.00006 -0.00162 -0.00119 -0.00281 -1.00476 D3 1.09495 0.00000 -0.00159 -0.00042 -0.00202 1.09293 D4 1.13096 0.00007 -0.00213 0.00001 -0.00213 1.12884 D5 -3.06284 0.00000 -0.00236 -0.00050 -0.00286 -3.06570 D6 -0.96595 0.00007 -0.00233 0.00026 -0.00206 -0.96801 D7 -1.00965 0.00002 -0.00054 -0.00010 -0.00066 -1.01031 D8 1.07973 -0.00005 -0.00077 -0.00061 -0.00138 1.07834 D9 -3.10656 0.00001 -0.00075 0.00015 -0.00059 -3.10716 D10 1.15140 0.00002 -0.00158 -0.00537 -0.00696 1.14444 D11 -3.03180 -0.00005 -0.00148 -0.00606 -0.00755 -3.03935 D12 -0.94422 0.00000 -0.00143 -0.00550 -0.00694 -0.95115 D13 -3.06587 -0.00005 -0.00145 -0.00530 -0.00676 -3.07263 D14 -0.96589 -0.00012 -0.00136 -0.00599 -0.00735 -0.97324 D15 1.12170 -0.00007 -0.00131 -0.00543 -0.00674 1.11496 D16 -0.91628 0.00003 -0.00211 -0.00583 -0.00794 -0.92422 D17 1.18371 -0.00004 -0.00202 -0.00652 -0.00853 1.17518 D18 -3.01189 0.00001 -0.00197 -0.00595 -0.00792 -3.01981 D19 -2.96443 0.00001 -0.00465 -0.00239 -0.00702 -2.97145 D20 -0.84830 -0.00009 -0.00400 -0.00182 -0.00580 -0.85410 D21 1.23404 0.00000 -0.00421 -0.00205 -0.00624 1.22780 D22 1.24651 -0.00001 -0.00511 -0.00222 -0.00734 1.23917 D23 -2.92054 -0.00012 -0.00445 -0.00165 -0.00612 -2.92666 D24 -0.83821 -0.00002 -0.00467 -0.00189 -0.00656 -0.84477 D25 -0.87038 -0.00002 -0.00554 -0.00202 -0.00755 -0.87794 D26 1.24575 -0.00013 -0.00488 -0.00145 -0.00634 1.23941 D27 -2.95510 -0.00004 -0.00510 -0.00168 -0.00678 -2.96188 D28 0.91194 0.00004 -0.00030 0.00273 0.00244 0.91438 D29 -1.07155 0.00001 0.00020 0.00127 0.00143 -1.07012 D30 3.06071 0.00006 -0.00052 0.00295 0.00226 3.06297 D31 2.99135 0.00011 0.00031 0.00309 0.00346 2.99481 D32 1.00786 0.00007 0.00081 0.00163 0.00245 1.01031 D33 -1.14306 0.00013 0.00009 0.00331 0.00328 -1.13979 D34 -1.18730 0.00010 0.00078 0.00222 0.00303 -1.18426 D35 3.11240 0.00006 0.00128 0.00076 0.00202 3.11442 D36 0.96147 0.00012 0.00056 0.00243 0.00285 0.96432 D37 0.53102 -0.00001 0.00101 -0.00306 -0.00203 0.52899 D38 -1.56100 0.00000 0.00144 -0.00316 -0.00171 -1.56271 D39 2.62762 0.00001 0.00191 -0.00377 -0.00185 2.62577 D40 0.01441 0.00002 -0.00067 0.00269 0.00204 0.01645 D41 -1.48819 0.00000 0.00302 0.00452 0.00757 -1.48061 D42 -0.20993 0.00001 0.00105 0.00167 0.00276 -0.20717 D43 1.91156 0.00001 0.00135 0.00269 0.00405 1.91561 D44 -2.27955 0.00005 0.00050 0.00220 0.00270 -2.27685 D45 -0.75058 0.00010 0.00370 0.00142 0.00516 -0.74542 D46 1.25471 -0.00003 0.00612 0.00000 0.00617 1.26087 D47 -0.30777 -0.00010 0.00208 -0.00437 -0.00229 -0.31007 D48 -3.06419 0.00012 0.00685 0.00068 0.00759 -3.05660 D49 1.65651 0.00004 0.00281 -0.00369 -0.00087 1.65564 D50 -0.94026 0.00031 0.00676 0.00339 0.01027 -0.92999 D51 -2.50273 0.00024 0.00272 -0.00098 0.00181 -2.50093 D52 1.18080 -0.00009 0.00161 -0.00144 0.00018 1.18097 D53 -0.88014 0.00003 0.00213 0.00083 0.00300 -0.87714 D54 -2.97889 0.00018 0.00283 0.00027 0.00313 -2.97576 D55 -2.99989 -0.00013 0.00086 -0.00269 -0.00191 -3.00180 D56 1.22236 -0.00001 0.00138 -0.00043 0.00091 1.22327 D57 -0.87640 0.00014 0.00208 -0.00099 0.00105 -0.87535 D58 -0.91740 -0.00001 0.00030 0.00068 0.00094 -0.91646 D59 -2.97834 0.00011 0.00083 0.00295 0.00376 -2.97458 D60 1.20610 0.00026 0.00153 0.00238 0.00390 1.21000 D61 0.66335 0.00018 -0.00350 0.00052 -0.00295 0.66040 D62 -2.70228 0.00016 -0.00349 0.00095 -0.00251 -2.70479 D63 -2.94103 -0.00001 -0.00071 -0.00171 -0.00240 -2.94343 D64 -0.02348 -0.00004 -0.00070 -0.00128 -0.00196 -0.02544 D65 -0.17558 0.00008 -0.00172 0.00274 0.00102 -0.17457 D66 1.83931 0.00020 0.00345 0.00688 0.01033 1.84964 D67 -1.98896 -0.00008 -0.00441 -0.00273 -0.00715 -1.99611 D68 0.02593 0.00004 0.00077 0.00141 0.00216 0.02809 D69 -1.54391 -0.00010 -0.01470 -0.00048 -0.01504 -1.55895 D70 2.65329 0.00021 -0.01451 0.00199 -0.01238 2.64091 D71 0.57720 0.00035 -0.01384 0.00154 -0.01220 0.56500 D72 1.05814 0.00009 0.00091 0.00107 0.00180 1.05994 D73 -3.13724 0.00000 0.00062 0.00038 0.00082 -3.13642 D74 -1.03952 0.00004 0.00080 0.00041 0.00104 -1.03848 D75 -3.10243 0.00014 0.00231 0.00105 0.00336 -3.09907 D76 -1.01462 0.00006 0.00201 0.00036 0.00238 -1.01225 D77 1.08309 0.00010 0.00220 0.00040 0.00260 1.08569 D78 -1.05307 -0.00004 0.00147 -0.00016 0.00149 -1.05157 D79 1.03474 -0.00012 0.00118 -0.00085 0.00051 1.03525 D80 3.13246 -0.00009 0.00137 -0.00081 0.00073 3.13319 D81 0.98055 0.00043 0.01380 0.00426 0.01793 0.99848 D82 -0.22759 -0.00023 -0.00089 -0.00117 -0.00207 -0.22967 D83 2.19071 -0.00017 0.00019 -0.00294 -0.00279 2.18793 D84 -2.13498 -0.00011 0.00009 -0.00269 -0.00263 -2.13761 D85 -3.09919 -0.00022 -0.00072 -0.00184 -0.00255 -3.10173 D86 -0.68088 -0.00016 0.00037 -0.00360 -0.00326 -0.68414 D87 1.27661 -0.00010 0.00027 -0.00336 -0.00310 1.27351 D88 0.03666 0.00005 0.00108 0.00197 0.00306 0.03972 D89 -2.39265 0.00005 0.00207 0.00133 0.00339 -2.38926 D90 1.93546 -0.00008 0.00108 0.00184 0.00289 1.93836 D91 3.00377 0.00007 0.00083 0.00256 0.00338 3.00715 D92 0.57446 0.00007 0.00182 0.00192 0.00371 0.57817 D93 -1.38061 -0.00006 0.00083 0.00242 0.00321 -1.37740 D94 0.02128 -0.00018 -0.00191 -0.00293 -0.00498 0.01630 D95 -2.36385 -0.00016 -0.00363 -0.00027 -0.00398 -2.36783 D96 1.90582 -0.00015 -0.00280 -0.00175 -0.00463 1.90119 D97 1.10130 0.00004 -0.00317 -0.00038 -0.00361 1.09769 D98 -2.78022 0.00000 -0.00382 -0.00028 -0.00416 -2.78437 D99 -0.77728 0.00011 -0.00392 0.00072 -0.00328 -0.78055 D100 -0.03635 -0.00005 -0.00108 -0.00193 -0.00300 -0.03935 D101 2.36531 -0.00009 -0.00173 -0.00183 -0.00354 2.36177 D102 -1.91493 0.00002 -0.00183 -0.00083 -0.00266 -1.91759 D103 -0.51358 0.00000 -0.00418 -0.00125 -0.00549 -0.51907 D104 1.43961 -0.00017 -0.00333 -0.00224 -0.00563 1.43398 D105 -2.64024 -0.00007 -0.00436 -0.00084 -0.00526 -2.64549 Item Value Threshold Converged? Maximum Force 0.000710 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.032245 0.000006 NO RMS Displacement 0.007524 0.000004 NO Predicted change in Energy=-2.230728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.149958 -0.587200 -0.042351 2 6 0 0.100491 -2.337429 0.384695 3 1 0 1.076870 -2.638210 0.770681 4 1 0 -0.658690 -2.506434 1.150804 5 1 0 -0.141281 -2.925657 -0.502625 6 6 0 -1.481168 -0.062941 -0.604255 7 1 0 -2.192959 -0.128970 0.220297 8 1 0 -1.434324 0.966990 -0.962471 9 1 0 -1.808851 -0.710114 -1.420211 10 6 0 1.319020 -0.352834 -1.398418 11 1 0 1.500193 0.709464 -1.564410 12 1 0 2.255500 -0.856181 -1.170044 13 1 0 0.885456 -0.788173 -2.301420 14 6 0 0.610704 0.345998 1.440284 15 1 0 1.524091 -0.117027 1.814927 16 1 0 -0.178733 0.148160 2.173040 17 6 0 0.804267 1.849613 1.223561 18 1 0 -0.156752 2.315936 0.986061 19 1 0 1.467972 2.019810 0.375593 20 6 0 1.412918 2.508498 2.460062 21 1 0 2.394669 2.081710 2.684686 22 1 0 1.544597 3.582626 2.303127 23 1 0 0.777626 2.373015 3.341146 24 7 0 3.728401 0.104829 0.717024 25 8 0 3.723447 2.301555 -0.387665 26 8 0 3.282986 -1.884192 2.087325 27 16 0 4.595770 1.197015 -0.056032 28 16 0 4.322397 -1.248260 1.305788 29 8 0 5.924742 1.447843 0.463907 30 8 0 5.684789 -1.208306 1.797986 31 9 0 4.875425 0.457703 -1.504035 32 9 0 4.428618 -2.192697 -0.044783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802253 0.000000 3 H 2.393080 1.092140 0.000000 4 H 2.400206 1.091715 1.781580 0.000000 5 H 2.401052 1.091697 1.785448 1.782494 0.000000 6 C 1.803096 2.941592 3.881497 3.118871 3.162399 7 H 2.401712 3.188139 4.158244 2.978616 3.543085 8 H 2.402515 3.884546 4.723069 4.139107 4.127483 9 H 2.398028 3.090539 4.104260 3.340622 2.920853 10 C 1.805699 2.933073 3.160154 3.879157 3.091010 11 H 2.412702 3.878367 4.103507 4.730238 4.127460 12 H 2.403612 3.042265 2.886384 4.074577 3.236162 13 H 2.384269 3.198683 3.591250 4.153872 2.976355 14 C 1.811450 2.928372 3.093732 3.135526 3.878672 15 H 2.357708 3.000397 2.765289 3.303764 4.004112 16 H 2.357276 3.074783 3.362590 2.884821 4.075406 17 C 2.822891 4.327854 4.518847 4.595724 5.164977 18 H 3.095142 4.699108 5.109969 4.851220 5.448919 19 H 2.950989 4.566794 4.691077 5.060683 5.274334 20 C 4.176181 5.432552 5.427296 5.581689 6.381464 21 H 4.427023 5.484705 5.260956 5.720739 6.454743 22 H 4.983346 6.388495 6.423859 6.577155 7.285065 23 H 4.539262 5.602445 5.639966 5.538016 6.610211 24 N 3.723010 4.385977 3.815463 5.123809 5.064171 25 O 4.608033 5.936541 5.722536 6.684816 6.501776 26 O 4.004194 3.637670 2.677507 4.098910 4.417929 27 S 4.790496 5.735335 5.270205 6.540744 6.295675 28 S 4.434380 4.456365 3.570959 5.139868 5.099847 29 O 6.143763 6.946686 6.347582 7.710363 7.540445 30 O 5.865745 5.869983 4.932840 6.507205 6.495014 31 F 5.055529 5.846371 5.402595 6.816209 6.133293 32 F 4.569962 4.351790 3.478171 5.235318 4.650895 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.091453 1.782021 0.000000 9 H 1.091785 1.782284 1.778334 0.000000 10 C 2.925027 3.873545 3.084297 3.148285 0.000000 11 H 3.225991 4.186589 3.006666 3.603577 1.090346 12 H 3.861611 4.717062 4.120903 4.074662 1.087432 13 H 3.001206 4.033639 3.202305 2.835826 1.092204 14 C 2.953523 3.094267 3.215743 3.892564 3.008040 15 H 3.858361 4.044681 4.200149 4.682560 3.228505 16 H 3.074779 2.819062 3.475402 4.037991 3.905069 17 C 3.495996 3.728900 3.251008 4.513327 3.462733 18 H 3.153132 3.272630 2.692328 4.204350 3.871172 19 H 3.741039 4.247798 3.364842 4.627630 2.966267 20 C 4.937416 4.997513 4.711345 5.982957 4.804571 21 H 5.517134 5.657442 5.404215 6.504924 4.873988 22 H 5.558622 5.664226 5.136113 6.598217 5.407417 23 H 5.157734 4.982370 5.038924 6.234266 5.494254 24 N 5.377130 5.946756 5.497068 5.991082 3.238775 25 O 5.720644 6.425024 5.358551 6.382995 3.721381 26 O 5.767038 6.045872 6.299485 6.293495 4.283996 27 S 6.230346 6.922531 6.102178 6.820359 3.865375 28 S 6.223714 6.699326 6.572075 6.731484 4.139419 29 O 7.633540 8.273014 7.511433 8.247129 5.284256 30 O 7.644185 8.106355 7.939383 8.170657 5.478026 31 F 6.441036 7.299285 6.353392 6.786042 3.649129 32 F 6.306698 6.940786 6.723084 6.557123 3.858370 11 12 13 14 15 11 H 0.000000 12 H 1.782486 0.000000 13 H 1.778764 1.778105 0.000000 14 C 3.154597 3.311254 3.919462 0.000000 15 H 3.479019 3.160912 4.219313 1.090424 0.000000 16 H 4.135503 4.255632 4.693613 1.095117 1.760164 17 C 3.091445 3.893167 4.403408 1.531436 2.176128 18 H 3.439640 4.531013 4.639959 2.162398 3.071084 19 H 2.341293 3.358648 3.923071 2.161046 2.576995 20 C 4.409140 5.020825 5.815322 2.521885 2.705908 21 H 4.553895 4.848661 5.947706 2.782762 2.519688 22 H 4.818181 5.680784 6.382805 3.477415 3.731781 23 H 5.230104 5.741311 6.468639 2.783871 3.014442 24 N 3.245833 2.579535 4.241555 3.209564 2.472568 25 O 2.976968 3.569073 4.611190 4.105456 3.941842 26 O 4.820847 3.566930 5.119618 3.540268 2.508144 27 S 3.477859 3.306584 4.769609 4.340961 3.829152 28 S 4.476109 3.248928 5.003618 4.041833 3.060952 29 O 4.922997 4.630513 6.167755 5.514197 4.862078 30 O 5.700385 4.548980 6.325760 5.318849 4.301464 31 F 3.385147 2.949889 4.255336 5.183564 4.751554 32 F 4.394027 2.788356 4.429344 4.819425 4.025321 16 17 18 19 20 16 H 0.000000 17 C 2.182371 0.000000 18 H 2.471569 1.094266 0.000000 19 H 3.073357 1.090193 1.760707 0.000000 20 C 2.861281 1.527587 2.161856 2.141696 0.000000 21 H 3.259263 2.172127 3.074074 2.488877 1.093818 22 H 3.844781 2.171839 2.496748 2.482671 1.093489 23 H 2.688694 2.181474 2.534314 3.065263 1.094651 24 N 4.169839 3.442588 4.478369 2.982158 3.765272 25 O 5.140168 3.364805 4.116221 2.397731 3.672999 26 O 4.015134 4.564147 5.539463 4.633091 4.788717 27 S 5.372591 4.054471 4.992435 3.262884 4.263949 28 S 4.791898 4.688371 5.733105 4.437712 4.889851 29 O 6.470140 5.192086 6.165289 4.494190 5.046402 30 O 6.030055 5.787947 6.870451 5.497771 5.701040 31 F 6.257892 5.094264 5.914086 4.193318 5.648786 32 F 5.623703 5.575383 6.512759 5.165981 6.121269 21 22 23 24 25 21 H 0.000000 22 H 1.766623 0.000000 23 H 1.769357 1.768866 0.000000 24 N 3.091698 4.402249 4.553873 0.000000 25 O 3.354598 3.691733 4.752578 2.458855 0.000000 26 O 4.107837 5.740615 5.096342 2.456079 4.882629 27 S 3.624785 4.535022 5.244236 1.594620 1.446007 28 S 4.087321 5.661123 5.460926 1.590699 3.978406 29 O 4.218419 5.208233 5.968856 2.586826 2.509920 30 O 4.736595 6.352117 6.267970 2.592346 4.576358 31 F 5.131952 5.945926 6.628436 2.524537 2.443998 32 F 5.464202 6.869106 6.755737 2.519778 4.562142 26 27 28 29 30 26 O 0.000000 27 S 3.976332 0.000000 28 S 1.447614 2.812233 0.000000 29 O 4.551573 1.448936 3.247344 0.000000 30 O 2.511812 3.226285 1.449127 2.982024 0.000000 31 F 4.573642 1.649698 3.333355 2.440131 3.786027 32 F 2.439987 3.393850 1.651450 3.968714 2.437784 31 32 31 F 0.000000 32 F 3.058378 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.632765 -0.421774 -0.390703 2 6 0 -2.742821 -2.186613 -0.042353 3 1 0 -1.763850 -2.548510 0.279232 4 1 0 -3.470779 -2.358519 0.752862 5 1 0 -3.054724 -2.720211 -0.942238 6 6 0 -4.263162 0.200549 -0.844216 7 1 0 -4.936190 0.126491 0.011612 8 1 0 -4.185920 1.243435 -1.156775 9 1 0 -4.660045 -0.391500 -1.671232 10 6 0 -1.521591 -0.174404 -1.792362 11 1 0 -1.299441 0.885592 -1.918504 12 1 0 -0.599551 -0.729088 -1.635272 13 1 0 -2.018492 -0.546201 -2.691121 14 6 0 -2.057280 0.417736 1.107760 15 1 0 -1.149269 -0.102725 1.413801 16 1 0 -2.818395 0.220002 1.869920 17 6 0 -1.804686 1.919999 0.950602 18 1 0 -2.753377 2.439262 0.783959 19 1 0 -1.175924 2.101254 0.078635 20 6 0 -1.106416 2.491077 2.183407 21 1 0 -0.135826 2.010966 2.337961 22 1 0 -0.932655 3.564632 2.069363 23 1 0 -1.703597 2.341611 3.088557 24 7 0 1.006805 0.073947 0.216418 25 8 0 1.050312 2.319329 -0.784749 26 8 0 0.536587 -1.957025 1.515022 27 16 0 1.885371 1.162609 -0.548927 28 16 0 1.565135 -1.330845 0.711546 29 8 0 3.248361 1.329102 -0.086375 30 8 0 2.950294 -1.374919 1.135057 31 9 0 2.059322 0.482150 -2.041649 32 9 0 1.561244 -2.213004 -0.684544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5030070 0.2821752 0.2434142 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1852.0311236247 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.9596517433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.9834620911 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000200 -0.000494 0.000889 Ang= -0.12 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2159 819. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-09 for 1289 1220. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 790. Iteration 2 A*A^-1 deviation from orthogonality is 3.14D-15 for 1184 282. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 366. Iteration 2 A^-1*A deviation from orthogonality is 4.60D-16 for 2419 731. Error on total polarization charges = 0.04249 SCF Done: E(RB3LYP) = -1931.62378281 A.U. after 10 cycles NFock= 10 Conv=0.52D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.94 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000379752 0.000164434 -0.000051241 2 6 -0.000019829 -0.000187092 -0.000122044 3 1 -0.000122829 -0.000028702 0.000073577 4 1 0.000048486 0.000026242 0.000034084 5 1 0.000043770 0.000024011 0.000015254 6 6 -0.000271963 0.000135353 -0.000315156 7 1 0.000001835 0.000004042 0.000017067 8 1 0.000028644 0.000015095 0.000084486 9 1 0.000014043 0.000052559 0.000011150 10 6 -0.000224589 -0.000264520 -0.000336269 11 1 0.000107067 -0.000054019 0.000034049 12 1 0.000135629 0.000045429 0.000189409 13 1 -0.000095201 -0.000002675 0.000081454 14 6 -0.000347900 -0.000563032 0.000559290 15 1 0.000313739 0.000482771 0.000102244 16 1 0.000017563 -0.000001566 -0.000088855 17 6 0.000255824 0.000062753 0.000203766 18 1 0.000037104 -0.000118776 -0.000091548 19 1 -0.000400190 0.000178734 -0.000245415 20 6 0.000102375 0.000217162 0.000075523 21 1 -0.000019710 -0.000035085 -0.000158356 22 1 -0.000015440 -0.000023819 -0.000107355 23 1 0.000031434 0.000006556 -0.000035335 24 7 -0.000750891 0.000500070 -0.000080180 25 8 -0.000095217 0.000108963 0.000179135 26 8 -0.000426614 -0.000127393 -0.000046846 27 16 0.001098975 0.000060443 0.000506374 28 16 0.001500464 -0.000426436 0.000377457 29 8 -0.000499895 -0.000056600 -0.000291196 30 8 -0.000801523 -0.000044890 -0.000197151 31 9 0.000064950 -0.000081381 -0.000224573 32 9 -0.000089862 -0.000068630 -0.000152801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500464 RMS 0.000299398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816615 RMS 0.000134806 Search for a local minimum. Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -3.76D-05 DEPred=-2.23D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 8.9360D-01 1.7091D-01 Trust test= 1.68D+00 RLast= 5.70D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00296 0.00376 0.00410 0.00489 Eigenvalues --- 0.00645 0.00857 0.01070 0.01397 0.01579 Eigenvalues --- 0.02083 0.02443 0.02936 0.03289 0.03614 Eigenvalues --- 0.03865 0.04040 0.04249 0.04633 0.04767 Eigenvalues --- 0.05205 0.05286 0.05401 0.05480 0.05553 Eigenvalues --- 0.05794 0.06117 0.06171 0.06380 0.06497 Eigenvalues --- 0.06804 0.06930 0.07317 0.07596 0.08382 Eigenvalues --- 0.08564 0.09357 0.09956 0.10904 0.11003 Eigenvalues --- 0.11529 0.11749 0.12086 0.12910 0.13731 Eigenvalues --- 0.14139 0.14338 0.15862 0.16004 0.16009 Eigenvalues --- 0.16045 0.16053 0.16137 0.16352 0.16925 Eigenvalues --- 0.17556 0.18429 0.19035 0.20903 0.22101 Eigenvalues --- 0.24574 0.24880 0.25153 0.25957 0.29048 Eigenvalues --- 0.29494 0.30314 0.32685 0.33478 0.34116 Eigenvalues --- 0.34216 0.34352 0.34554 0.34602 0.34654 Eigenvalues --- 0.34668 0.34700 0.34703 0.34719 0.34755 Eigenvalues --- 0.34939 0.36681 0.37535 0.42472 0.46485 Eigenvalues --- 0.52963 0.81819 0.92404 1.00756 1.05491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.01259103D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.59366 -1.50329 -0.37428 0.41914 -0.13523 Iteration 1 RMS(Cart)= 0.01489477 RMS(Int)= 0.00017089 Iteration 2 RMS(Cart)= 0.00015537 RMS(Int)= 0.00004399 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40576 0.00011 0.00031 0.00021 0.00053 3.40630 R2 3.40736 0.00031 0.00102 -0.00002 0.00099 3.40835 R3 3.41228 -0.00002 0.00002 0.00007 0.00009 3.41236 R4 3.42315 0.00025 0.00059 0.00089 0.00150 3.42464 R5 2.06385 -0.00013 -0.00042 0.00004 -0.00039 2.06345 R6 2.06304 -0.00002 0.00004 -0.00006 -0.00001 2.06303 R7 2.06301 -0.00003 -0.00017 -0.00004 -0.00020 2.06280 R8 5.05976 -0.00003 0.00392 0.00017 0.00408 5.06384 R9 2.06222 0.00002 0.00007 0.00000 0.00007 2.06229 R10 2.06255 -0.00003 -0.00022 0.00005 -0.00017 2.06238 R11 2.06317 -0.00004 0.00003 -0.00018 -0.00015 2.06303 R12 2.06046 -0.00004 0.00030 -0.00012 0.00018 2.06063 R13 2.05495 0.00012 0.00016 -0.00006 0.00013 2.05508 R14 2.06397 -0.00003 0.00005 -0.00002 0.00002 2.06399 R15 5.26923 -0.00002 0.00008 -0.00754 -0.00743 5.26180 R16 2.06060 0.00002 0.00083 -0.00017 0.00059 2.06119 R17 2.06947 -0.00007 -0.00005 -0.00012 -0.00018 2.06929 R18 2.89399 0.00028 0.00164 -0.00066 0.00092 2.89491 R19 4.67248 -0.00002 -0.01247 -0.00325 -0.01578 4.65670 R20 4.73970 0.00010 -0.00833 -0.00020 -0.00856 4.73114 R21 2.06786 -0.00006 0.00005 -0.00013 -0.00009 2.06778 R22 2.06017 -0.00009 -0.00030 0.00025 -0.00007 2.06010 R23 2.88672 -0.00008 -0.00056 -0.00007 -0.00063 2.88610 R24 4.53105 0.00007 -0.01069 0.00454 -0.00615 4.52490 R25 2.06702 -0.00004 -0.00028 0.00005 -0.00023 2.06678 R26 2.06640 -0.00002 -0.00011 -0.00003 -0.00014 2.06626 R27 2.06859 -0.00004 0.00007 -0.00010 -0.00003 2.06856 R28 3.01340 0.00030 -0.00172 0.00045 -0.00123 3.01217 R29 3.00599 0.00060 0.00035 0.00107 0.00146 3.00745 R30 2.73256 0.00024 -0.00005 0.00017 0.00018 2.73273 R31 2.73559 0.00025 0.00019 0.00012 0.00037 2.73597 R32 2.73809 -0.00058 0.00005 -0.00012 -0.00008 2.73802 R33 3.11748 0.00024 0.00021 0.00035 0.00056 3.11803 R34 2.73845 -0.00082 -0.00017 -0.00031 -0.00047 2.73798 R35 3.12079 0.00018 -0.00193 -0.00002 -0.00194 3.11885 A1 1.90856 0.00007 0.00076 -0.00024 0.00051 1.90907 A2 1.89839 -0.00010 -0.00033 -0.00001 -0.00035 1.89804 A3 1.88950 -0.00001 0.00021 0.00066 0.00089 1.89039 A4 1.89010 -0.00005 -0.00046 -0.00076 -0.00120 1.88890 A5 1.91280 -0.00005 0.00120 -0.00008 0.00113 1.91392 A6 1.96398 0.00013 -0.00133 0.00042 -0.00095 1.96303 A7 1.90357 0.00001 -0.00158 -0.00034 -0.00194 1.90162 A8 1.91315 0.00000 0.00065 -0.00014 0.00052 1.91367 A9 1.91426 0.00001 0.00073 -0.00011 0.00062 1.91488 A10 1.90821 -0.00005 -0.00051 0.00001 -0.00049 1.90772 A11 1.91437 0.00000 0.00011 0.00023 0.00034 1.91471 A12 1.91023 0.00003 0.00059 0.00035 0.00094 1.91117 A13 2.55502 0.00001 -0.00120 -0.00053 -0.00178 2.55325 A14 1.91451 -0.00003 -0.00084 0.00003 -0.00080 1.91371 A15 1.91539 -0.00006 -0.00088 0.00011 -0.00078 1.91462 A16 1.90928 0.00004 0.00060 -0.00039 0.00021 1.90950 A17 1.91036 0.00001 -0.00006 -0.00015 -0.00021 1.91015 A18 1.91035 0.00001 0.00025 0.00033 0.00058 1.91093 A19 1.90387 0.00003 0.00093 0.00007 0.00100 1.90487 A20 1.92662 0.00006 0.00006 0.00027 0.00034 1.92696 A21 1.91746 -0.00002 0.00196 0.00100 0.00294 1.92040 A22 1.88826 -0.00010 -0.00044 -0.00075 -0.00119 1.88708 A23 1.91755 -0.00011 -0.00060 -0.00053 -0.00113 1.91642 A24 1.90544 0.00004 -0.00034 -0.00016 -0.00050 1.90493 A25 1.90815 0.00014 -0.00067 0.00016 -0.00048 1.90767 A26 2.93042 0.00004 0.00632 0.00169 0.00795 2.93838 A27 1.84992 0.00006 -0.00108 0.00037 -0.00069 1.84923 A28 1.84547 0.00008 0.00147 0.00047 0.00193 1.84740 A29 2.00659 -0.00025 -0.00659 -0.00077 -0.00733 1.99925 A30 1.87259 -0.00003 0.00132 0.00081 0.00218 1.87477 A31 1.93870 0.00010 0.00415 -0.00078 0.00321 1.94191 A32 1.94247 0.00005 0.00096 0.00007 0.00110 1.94357 A33 2.16049 -0.00004 0.00240 0.00147 0.00384 2.16433 A34 2.74898 -0.00019 0.00069 -0.00323 -0.00260 2.74638 A35 1.03125 0.00010 0.00238 0.00049 0.00291 1.03416 A36 1.91572 -0.00020 -0.00217 0.00024 -0.00187 1.91384 A37 1.91803 0.00010 -0.00034 -0.00015 -0.00070 1.91734 A38 1.93831 0.00032 0.00602 -0.00052 0.00554 1.94386 A39 1.87477 0.00000 -0.00216 0.00094 -0.00118 1.87360 A40 1.91962 0.00006 0.00245 0.00006 0.00245 1.92207 A41 1.89620 -0.00029 -0.00409 -0.00052 -0.00451 1.89170 A42 2.56554 -0.00036 -0.01889 -0.00803 -0.02694 2.53860 A43 1.93430 -0.00020 -0.00125 -0.00057 -0.00182 1.93247 A44 1.93424 -0.00013 -0.00215 -0.00071 -0.00286 1.93138 A45 1.94647 0.00008 0.00157 0.00116 0.00273 1.94920 A46 1.88038 0.00011 0.00023 -0.00014 0.00008 1.88046 A47 1.88317 0.00009 0.00084 0.00007 0.00091 1.88408 A48 1.88282 0.00006 0.00085 0.00019 0.00104 1.88385 A49 2.43664 0.00009 0.00007 -0.00072 -0.00075 2.43589 A50 1.66316 -0.00001 -0.00030 0.00036 0.00002 1.66318 A51 2.16389 -0.00009 0.00023 0.00009 0.00044 2.16433 A52 1.98746 0.00019 0.00111 0.00070 0.00166 1.98911 A53 1.12320 0.00010 0.00066 0.00164 0.00234 1.12554 A54 2.03738 0.00011 0.01180 0.00380 0.01560 2.05298 A55 1.70659 0.00004 -0.00178 -0.00053 -0.00235 1.70424 A56 1.88202 -0.00022 -0.00012 -0.00010 -0.00029 1.88174 A57 2.03030 0.00015 -0.00083 0.00081 -0.00004 2.03026 A58 1.78317 0.00017 0.00018 0.00087 0.00111 1.78428 A59 2.09830 0.00008 0.00015 -0.00046 -0.00027 2.09803 A60 1.81654 -0.00012 0.00036 -0.00038 -0.00002 1.81652 A61 1.81014 -0.00007 0.00051 -0.00070 -0.00019 1.80995 A62 1.88114 -0.00014 -0.00053 -0.00039 -0.00092 1.88021 A63 2.04129 0.00003 -0.00013 0.00032 0.00020 2.04149 A64 1.78010 0.00010 -0.00002 0.00052 0.00046 1.78057 A65 2.09877 0.00006 0.00000 -0.00017 -0.00018 2.09859 A66 1.80953 -0.00010 0.00002 -0.00007 -0.00004 1.80950 A67 1.80603 0.00006 0.00082 -0.00009 0.00075 1.80678 A68 1.57659 0.00008 -0.00138 -0.00026 -0.00169 1.57490 D1 -3.09341 0.00002 -0.00317 -0.00014 -0.00332 -3.09674 D2 -1.00476 -0.00004 -0.00437 -0.00042 -0.00479 -1.00955 D3 1.09293 0.00001 -0.00278 -0.00015 -0.00293 1.09000 D4 1.12884 0.00009 -0.00286 0.00092 -0.00197 1.12687 D5 -3.06570 0.00004 -0.00406 0.00064 -0.00344 -3.06914 D6 -0.96801 0.00008 -0.00247 0.00091 -0.00157 -0.96959 D7 -1.01031 -0.00001 -0.00116 0.00001 -0.00114 -1.01145 D8 1.07834 -0.00006 -0.00236 -0.00027 -0.00261 1.07573 D9 -3.10716 -0.00002 -0.00077 0.00000 -0.00075 -3.10790 D10 1.14444 0.00003 -0.01001 -0.00429 -0.01429 1.13015 D11 -3.03935 -0.00001 -0.01116 -0.00438 -0.01553 -3.05488 D12 -0.95115 0.00002 -0.01018 -0.00447 -0.01464 -0.96580 D13 -3.07263 -0.00007 -0.01024 -0.00488 -0.01511 -3.08775 D14 -0.97324 -0.00012 -0.01139 -0.00497 -0.01635 -0.98959 D15 1.11496 -0.00009 -0.01041 -0.00506 -0.01547 1.09949 D16 -0.92422 0.00003 -0.01143 -0.00490 -0.01635 -0.94057 D17 1.17518 -0.00001 -0.01258 -0.00500 -0.01759 1.15759 D18 -3.01981 0.00001 -0.01160 -0.00508 -0.01671 -3.03651 D19 -2.97145 0.00002 -0.01031 -0.00279 -0.01311 -2.98456 D20 -0.85410 -0.00009 -0.00973 -0.00262 -0.01238 -0.86648 D21 1.22780 0.00000 -0.00966 -0.00230 -0.01197 1.21583 D22 1.23917 0.00002 -0.01078 -0.00207 -0.01284 1.22633 D23 -2.92666 -0.00010 -0.01020 -0.00190 -0.01211 -2.93878 D24 -0.84477 -0.00001 -0.01013 -0.00157 -0.01171 -0.85647 D25 -0.87794 0.00003 -0.01112 -0.00171 -0.01283 -0.89077 D26 1.23941 -0.00009 -0.01053 -0.00154 -0.01210 1.22731 D27 -2.96188 0.00001 -0.01047 -0.00121 -0.01169 -2.97357 D28 0.91438 0.00005 0.00362 0.00412 0.00780 0.92218 D29 -1.07012 0.00002 0.00196 0.00284 0.00480 -1.06532 D30 3.06297 0.00006 0.00387 0.00290 0.00668 3.06964 D31 2.99481 0.00010 0.00536 0.00418 0.00960 3.00441 D32 1.01031 0.00007 0.00370 0.00290 0.00660 1.01691 D33 -1.13979 0.00012 0.00561 0.00295 0.00848 -1.13131 D34 -1.18426 0.00009 0.00472 0.00343 0.00823 -1.17603 D35 3.11442 0.00006 0.00306 0.00215 0.00523 3.11965 D36 0.96432 0.00011 0.00497 0.00221 0.00711 0.97143 D37 0.52899 -0.00001 -0.00249 -0.00627 -0.00876 0.52024 D38 -1.56271 0.00001 -0.00202 -0.00590 -0.00792 -1.57064 D39 2.62577 0.00000 -0.00250 -0.00647 -0.00898 2.61679 D40 0.01645 0.00003 0.00265 0.00588 0.00851 0.02496 D41 -1.48061 -0.00002 0.01058 0.00762 0.01825 -1.46236 D42 -0.20717 0.00001 0.00407 0.00033 0.00441 -0.20276 D43 1.91561 0.00000 0.00504 0.00097 0.00600 1.92161 D44 -2.27685 0.00006 0.00384 0.00056 0.00440 -2.27245 D45 -0.74542 0.00009 0.00867 0.00232 0.01101 -0.73441 D46 1.26087 -0.00002 0.00972 -0.00144 0.00830 1.26918 D47 -0.31007 -0.00008 -0.00288 -0.00414 -0.00700 -0.31707 D48 -3.05660 0.00008 0.01148 -0.00038 0.01114 -3.04546 D49 1.65564 0.00002 -0.00112 -0.00308 -0.00417 1.65147 D50 -0.92999 0.00018 0.01602 -0.00023 0.01587 -0.91412 D51 -2.50093 0.00012 0.00342 -0.00294 0.00056 -2.50037 D52 1.18097 -0.00001 -0.00087 0.00548 0.00465 1.18562 D53 -0.87714 0.00005 0.00328 0.00428 0.00762 -0.86952 D54 -2.97576 0.00015 0.00474 0.00537 0.01015 -2.96561 D55 -3.00180 -0.00003 -0.00384 0.00481 0.00092 -3.00088 D56 1.22327 0.00003 0.00031 0.00361 0.00389 1.22716 D57 -0.87535 0.00013 0.00177 0.00470 0.00642 -0.86893 D58 -0.91646 0.00003 0.00121 0.00536 0.00656 -0.90990 D59 -2.97458 0.00009 0.00535 0.00417 0.00953 -2.96505 D60 1.21000 0.00019 0.00681 0.00525 0.01206 1.22205 D61 0.66040 0.00021 -0.00443 0.00424 -0.00020 0.66021 D62 -2.70479 0.00018 -0.00443 0.00277 -0.00165 -2.70644 D63 -2.94343 0.00002 -0.00289 0.00051 -0.00239 -2.94582 D64 -0.02544 -0.00001 -0.00289 -0.00097 -0.00385 -0.02929 D65 -0.17457 0.00007 0.00105 0.00171 0.00274 -0.17182 D66 1.84964 0.00016 0.01494 0.00606 0.02098 1.87062 D67 -1.99611 -0.00008 -0.01071 -0.00327 -0.01399 -2.01010 D68 0.02809 0.00002 0.00318 0.00108 0.00425 0.03235 D69 -1.55895 -0.00005 -0.02008 -0.00434 -0.02434 -1.58329 D70 2.64091 0.00013 -0.01600 -0.00509 -0.02100 2.61990 D71 0.56500 0.00021 -0.01547 -0.00540 -0.02081 0.54420 D72 1.05994 0.00008 0.00532 -0.00151 0.00370 1.06364 D73 -3.13642 0.00002 0.00338 -0.00252 0.00076 -3.13567 D74 -1.03848 0.00005 0.00405 -0.00199 0.00196 -1.03652 D75 -3.09907 0.00009 0.00823 -0.00152 0.00672 -3.09235 D76 -1.01225 0.00002 0.00630 -0.00253 0.00378 -1.00847 D77 1.08569 0.00006 0.00697 -0.00200 0.00497 1.09067 D78 -1.05157 -0.00004 0.00463 -0.00067 0.00405 -1.04752 D79 1.03525 -0.00011 0.00269 -0.00168 0.00111 1.03636 D80 3.13319 -0.00007 0.00336 -0.00115 0.00231 3.13550 D81 0.99848 0.00029 0.02576 0.00619 0.03190 1.03038 D82 -0.22967 -0.00017 -0.00283 -0.00183 -0.00467 -0.23433 D83 2.18793 -0.00013 -0.00361 -0.00180 -0.00545 2.18247 D84 -2.13761 -0.00004 -0.00325 -0.00174 -0.00501 -2.14262 D85 -3.10173 -0.00015 -0.00278 -0.00003 -0.00282 -3.10455 D86 -0.68414 -0.00011 -0.00357 0.00000 -0.00360 -0.68774 D87 1.27351 -0.00002 -0.00321 0.00006 -0.00316 1.27035 D88 0.03972 0.00002 0.00450 0.00152 0.00599 0.04571 D89 -2.38926 0.00005 0.00525 0.00188 0.00712 -2.38215 D90 1.93836 -0.00010 0.00433 0.00152 0.00583 1.94419 D91 3.00715 0.00003 0.00449 0.00021 0.00465 3.01180 D92 0.57817 0.00006 0.00524 0.00058 0.00578 0.58395 D93 -1.37740 -0.00009 0.00433 0.00022 0.00450 -1.37290 D94 0.01630 -0.00016 -0.00798 -0.00318 -0.01127 0.00503 D95 -2.36783 -0.00023 -0.00667 -0.00384 -0.01056 -2.37839 D96 1.90119 -0.00009 -0.00768 -0.00241 -0.01015 1.89105 D97 1.09769 0.00011 -0.00552 -0.00021 -0.00577 1.09192 D98 -2.78437 0.00005 -0.00637 -0.00036 -0.00678 -2.79115 D99 -0.78055 0.00009 -0.00531 -0.00062 -0.00594 -0.78650 D100 -0.03935 -0.00002 -0.00441 -0.00147 -0.00585 -0.04520 D101 2.36177 -0.00007 -0.00526 -0.00162 -0.00685 2.35492 D102 -1.91759 -0.00004 -0.00420 -0.00188 -0.00602 -1.92361 D103 -0.51907 -0.00001 -0.00864 -0.00191 -0.01054 -0.52961 D104 1.43398 -0.00016 -0.00921 -0.00218 -0.01139 1.42259 D105 -2.64549 -0.00011 -0.00881 -0.00245 -0.01126 -2.65675 Item Value Threshold Converged? Maximum Force 0.000817 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.065884 0.000006 NO RMS Displacement 0.014942 0.000004 NO Predicted change in Energy=-3.055408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.145816 -0.591928 -0.039399 2 6 0 0.087103 -2.343019 0.384115 3 1 0 1.062961 -2.648141 0.767412 4 1 0 -0.670533 -2.509639 1.152262 5 1 0 -0.159113 -2.928529 -0.503648 6 6 0 -1.482025 -0.057517 -0.602949 7 1 0 -2.198039 -0.135548 0.216933 8 1 0 -1.431635 0.977978 -0.943952 9 1 0 -1.805563 -0.691623 -1.430631 10 6 0 1.316469 -0.361517 -1.394832 11 1 0 1.493563 0.700437 -1.567888 12 1 0 2.255712 -0.858907 -1.164430 13 1 0 0.884979 -0.804107 -2.295315 14 6 0 0.612683 0.337455 1.444684 15 1 0 1.528614 -0.126316 1.813052 16 1 0 -0.173610 0.140083 2.180797 17 6 0 0.802495 1.840968 1.220619 18 1 0 -0.162207 2.303557 0.991095 19 1 0 1.455256 2.008109 0.363643 20 6 0 1.429342 2.510937 2.441567 21 1 0 2.416906 2.089609 2.649822 22 1 0 1.553934 3.583829 2.271440 23 1 0 0.811678 2.380914 3.335889 24 7 0 3.726769 0.108817 0.724381 25 8 0 3.716162 2.313062 -0.363558 26 8 0 3.280408 -1.896331 2.070612 27 16 0 4.592323 1.210126 -0.036325 28 16 0 4.323153 -1.248470 1.303071 29 8 0 5.917378 1.463692 0.492101 30 8 0 5.681268 -1.207673 1.806165 31 9 0 4.883260 0.483957 -1.489085 32 9 0 4.442644 -2.178125 -0.055373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802535 0.000000 3 H 2.391676 1.091933 0.000000 4 H 2.400853 1.091707 1.781094 0.000000 5 H 2.401710 1.091589 1.785407 1.782991 0.000000 6 C 1.803621 2.942783 3.881518 3.122849 3.162699 7 H 2.401591 3.181627 4.153345 2.973957 3.532307 8 H 2.402326 3.885788 4.722343 4.139670 4.132067 9 H 2.398613 3.098805 4.109475 3.356308 2.928112 10 C 1.805746 2.932975 3.157248 3.879470 3.092102 11 H 2.413070 3.879571 4.105121 4.731502 4.127146 12 H 2.405958 3.050154 2.890679 4.081039 3.248283 13 H 2.383388 3.191269 3.579446 4.149005 2.968731 14 C 1.812242 2.930184 3.094387 3.136574 3.880504 15 H 2.358072 3.005593 2.769440 3.309550 4.008481 16 H 2.359479 3.076009 3.361690 2.885454 4.077111 17 C 2.817420 4.326346 4.519440 4.593720 5.161965 18 H 3.088791 4.692680 5.105917 4.842646 5.441414 19 H 2.938923 4.561203 4.690159 5.054794 5.265811 20 C 4.174973 5.440184 5.436278 5.592671 6.386335 21 H 4.424975 5.496326 5.274743 5.738297 6.462349 22 H 4.975913 6.390705 6.429666 6.582641 7.283299 23 H 4.546837 5.617252 5.652576 5.557219 6.623795 24 N 3.727953 4.401642 3.833868 5.135724 5.082677 25 O 4.614262 5.950477 5.738650 6.693224 6.520096 26 O 3.997409 3.638818 2.679667 4.102371 4.418433 27 S 4.797795 5.753140 5.290427 6.553400 6.318465 28 S 4.436600 4.470642 3.588155 5.152688 5.116399 29 O 6.149715 6.963822 6.367757 7.721641 7.563521 30 O 5.867408 5.882679 4.948000 6.516754 6.512037 31 F 5.069763 5.873993 5.431068 6.839806 6.167793 32 F 4.580285 4.380763 3.510007 5.264301 4.684039 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 H 1.091363 1.781845 0.000000 9 H 1.091707 1.782617 1.778833 0.000000 10 C 2.924220 3.873062 3.090245 3.139639 0.000000 11 H 3.218653 4.184779 3.003849 3.583421 1.090440 12 H 3.863698 4.718824 4.125443 4.073426 1.087501 13 H 3.004032 4.032785 3.220048 2.828312 1.092217 14 C 2.955775 3.103427 3.208596 3.895427 3.007778 15 H 3.860795 4.054087 4.193282 4.685914 3.223484 16 H 3.082245 2.833910 3.471131 4.049372 3.906029 17 C 3.485495 3.730576 3.228228 4.499456 3.457701 18 H 3.139676 3.270041 2.667023 4.187658 3.870627 19 H 3.718700 4.238319 3.332434 4.597925 2.954086 20 C 4.933770 5.011065 4.690085 5.976196 4.793923 21 H 5.512924 5.671683 5.381654 6.497275 4.855740 22 H 5.544236 5.668515 5.103217 6.578072 5.391075 23 H 5.169280 5.011872 5.031672 6.245810 5.491399 24 N 5.377825 5.951518 5.490711 5.990949 3.243736 25 O 5.718225 6.427319 5.349683 6.376223 3.738372 26 O 5.762805 6.045648 6.289085 6.291034 4.268724 27 S 6.231026 6.927048 6.096372 6.818627 3.879023 28 S 6.225060 6.704046 6.566869 6.733822 4.135881 29 O 7.633110 8.276066 7.503742 8.245368 5.297194 30 O 7.644570 8.109166 7.933070 8.172869 5.478487 31 F 6.449441 7.310204 6.357604 6.791595 3.666839 32 F 6.316527 6.953052 6.727385 6.568189 3.855798 11 12 13 14 15 11 H 0.000000 12 H 1.781910 0.000000 13 H 1.778533 1.777867 0.000000 14 C 3.159635 3.307310 3.919809 0.000000 15 H 3.480733 3.151311 4.213353 1.090737 0.000000 16 H 4.140785 4.253249 4.695496 1.095023 1.761753 17 C 3.090980 3.884536 4.400570 1.531922 2.179090 18 H 3.443830 4.527008 4.642700 2.161424 3.072259 19 H 2.332870 3.345970 3.912011 2.160940 2.581073 20 C 4.399746 5.004193 5.807228 2.526803 2.712930 21 H 4.535574 4.823717 5.930832 2.788839 2.529737 22 H 4.801877 5.659999 6.368417 3.479716 3.738440 23 H 5.228383 5.730143 6.469945 2.791412 3.019806 24 N 3.254492 2.582267 4.245911 3.204472 2.464220 25 O 2.998485 3.582694 4.632928 4.099310 3.933645 26 O 4.814010 3.548484 5.098269 3.535299 2.503611 27 S 3.493963 3.318625 4.785872 4.335029 3.820025 28 S 4.477413 3.242628 4.996687 4.037673 3.054302 29 O 4.939255 4.641805 6.183659 5.505961 4.851215 30 O 5.706311 4.547582 6.323716 5.311180 4.291144 31 F 3.397517 2.968619 4.277309 5.183270 4.746598 32 F 4.389863 2.784423 4.422922 4.821505 4.023991 16 17 18 19 20 16 H 0.000000 17 C 2.183514 0.000000 18 H 2.469036 1.094221 0.000000 19 H 3.073235 1.090157 1.759879 0.000000 20 C 2.873744 1.527256 2.163309 2.138054 0.000000 21 H 3.275883 2.170430 3.073918 2.481537 1.093695 22 H 3.853830 2.169435 2.494698 2.476352 1.093417 23 H 2.706724 2.183115 2.540176 3.063890 1.094635 24 N 4.163542 3.434819 4.473495 2.982819 3.741267 25 O 5.130878 3.349917 4.108153 2.394475 3.624559 26 O 4.011155 4.563983 5.536787 4.635684 4.794587 27 S 5.364210 4.042359 4.985654 3.261585 4.223329 28 S 4.787417 4.684705 5.729981 4.439895 4.878879 29 O 6.457846 5.180261 6.157574 4.497046 5.003959 30 O 6.019667 5.782690 6.865805 5.502844 5.684247 31 F 6.257653 5.082974 5.909229 4.184119 5.611437 32 F 5.628885 5.570633 6.510393 5.159904 6.107537 21 22 23 24 25 21 H 0.000000 22 H 1.766517 0.000000 23 H 1.769831 1.769463 0.000000 24 N 3.057222 4.380675 4.525500 0.000000 25 O 3.289142 3.637759 4.703885 2.458133 0.000000 26 O 4.119325 5.749190 5.098075 2.456053 4.882013 27 S 3.566696 4.493557 5.199601 1.593969 1.446101 28 S 4.073118 5.653090 5.443825 1.591473 3.978770 29 O 4.159428 5.167269 5.915792 2.586195 2.509768 30 O 4.715918 6.341124 6.239464 2.592965 4.578746 31 F 5.078541 5.902132 6.592162 2.525397 2.444291 32 F 5.443827 6.852650 6.743100 2.520039 4.559990 26 27 28 29 30 26 O 0.000000 27 S 3.976227 0.000000 28 S 1.447812 2.812674 0.000000 29 O 4.553576 1.448896 3.248854 0.000000 30 O 2.511635 3.228982 1.448876 2.986419 0.000000 31 F 4.572345 1.649993 3.333340 2.440159 3.789076 32 F 2.439265 3.391609 1.650426 3.967038 2.437476 31 32 31 F 0.000000 32 F 3.055544 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.640340 -0.416223 -0.382026 2 6 0 -2.767975 -2.179920 -0.032435 3 1 0 -1.790728 -2.550453 0.283810 4 1 0 -3.492363 -2.344010 0.767665 5 1 0 -3.090045 -2.710898 -0.930154 6 6 0 -4.265238 0.223741 -0.832803 7 1 0 -4.940824 0.143584 0.020501 8 1 0 -4.178833 1.270093 -1.130724 9 1 0 -4.663831 -0.354658 -1.668509 10 6 0 -1.531212 -0.181882 -1.787599 11 1 0 -1.308354 0.876830 -1.923692 12 1 0 -0.608415 -0.735367 -1.630250 13 1 0 -2.031284 -0.560488 -2.681760 14 6 0 -2.049384 0.419369 1.113559 15 1 0 -1.140928 -0.105785 1.411265 16 1 0 -2.805614 0.227498 1.881919 17 6 0 -1.793529 1.920348 0.945076 18 1 0 -2.743480 2.440335 0.788471 19 1 0 -1.178315 2.094261 0.062066 20 6 0 -1.070172 2.501328 2.158224 21 1 0 -0.096379 2.022354 2.294166 22 1 0 -0.898953 3.573422 2.028372 23 1 0 -1.646515 2.360982 3.078201 24 7 0 1.007015 0.069972 0.216346 25 8 0 1.054599 2.319883 -0.772622 26 8 0 0.527454 -1.970543 1.496391 27 16 0 1.888021 1.160905 -0.541567 28 16 0 1.561238 -1.340494 0.702358 29 8 0 3.250104 1.323751 -0.075189 30 8 0 2.943913 -1.390398 1.132429 31 9 0 2.065015 0.489009 -2.038132 32 9 0 1.561563 -2.211251 -0.699672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5039488 0.2825602 0.2429265 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1852.2968778427 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1852.2253347252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1852.2491172919 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000685 -0.000862 0.001903 Ang= -0.25 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17685552. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1547 151. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-11 for 1695 1349. Error on total polarization charges = 0.04247 SCF Done: E(RB3LYP) = -1931.62382503 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.92 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000319245 -0.000052965 0.000071303 2 6 0.000081107 0.000005210 -0.000077447 3 1 -0.000009478 -0.000125721 0.000085638 4 1 0.000008208 0.000036220 -0.000017774 5 1 0.000018187 0.000014228 0.000008485 6 6 -0.000060075 0.000049771 -0.000034885 7 1 -0.000018663 0.000030843 -0.000020610 8 1 -0.000037866 0.000007029 -0.000008763 9 1 0.000017303 0.000028236 -0.000010080 10 6 -0.000135999 -0.000163139 -0.000454580 11 1 0.000079955 -0.000078516 0.000077720 12 1 0.000055339 0.000018105 0.000340046 13 1 -0.000070857 0.000031606 0.000047202 14 6 -0.000338375 -0.000393192 0.000093375 15 1 0.000083650 0.000741141 0.000166506 16 1 0.000037876 -0.000062968 -0.000053223 17 6 0.000314733 0.000012698 -0.000007896 18 1 0.000051587 0.000018403 0.000104036 19 1 -0.000513762 0.000056435 -0.000340687 20 6 -0.000000912 -0.000017829 0.000125723 21 1 -0.000053605 -0.000023650 0.000059125 22 1 0.000032470 0.000025404 0.000041894 23 1 -0.000017980 0.000007759 -0.000061446 24 7 -0.000665666 -0.000173443 0.000018066 25 8 0.000105287 0.000173195 0.000060676 26 8 -0.000191871 -0.000045641 -0.000120073 27 16 0.001065075 0.000365192 0.000275975 28 16 0.000806612 -0.000077814 0.000587514 29 8 -0.000349147 -0.000095510 -0.000246429 30 8 -0.000519444 0.000018015 -0.000184905 31 9 -0.000030745 -0.000097769 -0.000126969 32 9 -0.000062190 -0.000231332 -0.000397517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065075 RMS 0.000241735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547483 RMS 0.000102774 Search for a local minimum. Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.22D-05 DEPred=-3.06D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.9360D-01 3.3233D-01 Trust test= 1.38D+00 RLast= 1.11D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00292 0.00363 0.00402 0.00507 Eigenvalues --- 0.00657 0.00846 0.01073 0.01340 0.01506 Eigenvalues --- 0.02091 0.02450 0.02931 0.03172 0.03653 Eigenvalues --- 0.03860 0.04035 0.04194 0.04708 0.04768 Eigenvalues --- 0.05170 0.05207 0.05410 0.05468 0.05490 Eigenvalues --- 0.05712 0.06125 0.06174 0.06380 0.06443 Eigenvalues --- 0.06821 0.06933 0.07377 0.07553 0.08520 Eigenvalues --- 0.08601 0.09261 0.09977 0.10901 0.11026 Eigenvalues --- 0.11521 0.11759 0.11981 0.12871 0.13691 Eigenvalues --- 0.14062 0.14319 0.15825 0.16006 0.16015 Eigenvalues --- 0.16044 0.16052 0.16173 0.16337 0.17558 Eigenvalues --- 0.18019 0.18819 0.19214 0.20846 0.21924 Eigenvalues --- 0.24394 0.24883 0.25092 0.25965 0.29073 Eigenvalues --- 0.29588 0.30338 0.32669 0.33570 0.34117 Eigenvalues --- 0.34212 0.34352 0.34552 0.34592 0.34658 Eigenvalues --- 0.34668 0.34697 0.34703 0.34723 0.34751 Eigenvalues --- 0.34939 0.36678 0.37652 0.42327 0.46261 Eigenvalues --- 0.51808 0.81320 0.92405 1.00726 1.02209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.50335952D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96424 0.19704 -0.11821 -0.21247 0.16939 Iteration 1 RMS(Cart)= 0.00364802 RMS(Int)= 0.00004416 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00004335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40630 0.00001 0.00022 0.00006 0.00026 3.40656 R2 3.40835 0.00014 0.00052 0.00039 0.00091 3.40926 R3 3.41236 -0.00003 -0.00002 -0.00001 -0.00003 3.41234 R4 3.42464 0.00014 0.00024 0.00053 0.00075 3.42539 R5 2.06345 -0.00007 -0.00006 -0.00019 -0.00028 2.06318 R6 2.06303 -0.00003 0.00000 -0.00003 -0.00003 2.06300 R7 2.06280 -0.00002 -0.00003 -0.00005 -0.00008 2.06272 R8 5.06384 -0.00010 -0.00129 -0.00285 -0.00415 5.05968 R9 2.06229 0.00000 0.00002 0.00001 0.00003 2.06232 R10 2.06238 0.00000 -0.00003 -0.00004 -0.00007 2.06230 R11 2.06303 -0.00001 -0.00002 -0.00005 -0.00007 2.06296 R12 2.06063 -0.00008 0.00002 -0.00007 -0.00005 2.06059 R13 2.05508 0.00003 0.00004 -0.00003 0.00002 2.05509 R14 2.06399 -0.00002 -0.00004 0.00005 0.00001 2.06400 R15 5.26180 -0.00010 -0.00230 -0.01040 -0.01268 5.24911 R16 2.06119 -0.00008 0.00001 -0.00006 0.00000 2.06120 R17 2.06929 -0.00005 -0.00005 -0.00006 -0.00012 2.06918 R18 2.89491 0.00013 0.00036 0.00020 0.00063 2.89555 R19 4.65670 -0.00002 0.00108 -0.00197 -0.00095 4.65575 R20 4.73114 0.00017 0.00075 0.00135 0.00216 4.73330 R21 2.06778 -0.00006 -0.00005 -0.00009 -0.00014 2.06764 R22 2.06010 0.00013 -0.00014 0.00035 0.00027 2.06037 R23 2.88610 0.00011 -0.00003 0.00017 0.00014 2.88624 R24 4.52490 0.00027 0.00263 0.01026 0.01293 4.53784 R25 2.06678 -0.00003 -0.00003 -0.00007 -0.00010 2.06668 R26 2.06626 0.00002 -0.00002 0.00000 -0.00002 2.06624 R27 2.06856 -0.00004 -0.00002 -0.00005 -0.00007 2.06849 R28 3.01217 0.00053 0.00030 0.00016 0.00038 3.01254 R29 3.00745 0.00026 0.00053 0.00070 0.00120 3.00864 R30 2.73273 0.00020 0.00014 0.00010 0.00019 2.73293 R31 2.73597 0.00003 0.00017 -0.00004 0.00012 2.73609 R32 2.73802 -0.00043 -0.00026 -0.00007 -0.00033 2.73769 R33 3.11803 0.00015 0.00022 0.00034 0.00056 3.11859 R34 2.73798 -0.00055 -0.00031 -0.00021 -0.00052 2.73746 R35 3.11885 0.00041 0.00020 -0.00029 -0.00008 3.11877 A1 1.90907 0.00005 0.00020 -0.00016 0.00003 1.90909 A2 1.89804 -0.00010 -0.00038 0.00001 -0.00035 1.89770 A3 1.89039 0.00003 0.00016 0.00056 0.00071 1.89110 A4 1.88890 -0.00002 -0.00040 -0.00079 -0.00119 1.88771 A5 1.91392 -0.00008 -0.00043 -0.00032 -0.00074 1.91318 A6 1.96303 0.00013 0.00084 0.00069 0.00153 1.96455 A7 1.90162 0.00007 -0.00011 0.00019 0.00009 1.90172 A8 1.91367 -0.00004 0.00012 -0.00020 -0.00009 1.91358 A9 1.91488 0.00000 0.00004 0.00009 0.00012 1.91501 A10 1.90772 -0.00001 -0.00018 -0.00019 -0.00038 1.90733 A11 1.91471 -0.00003 -0.00003 0.00001 -0.00002 1.91469 A12 1.91117 0.00002 0.00017 0.00011 0.00027 1.91144 A13 2.55325 -0.00008 0.00024 -0.00027 -0.00001 2.55324 A14 1.91371 0.00003 -0.00010 0.00013 0.00003 1.91373 A15 1.91462 0.00005 -0.00023 0.00001 -0.00022 1.91439 A16 1.90950 -0.00002 0.00021 -0.00012 0.00010 1.90960 A17 1.91015 -0.00004 -0.00007 -0.00020 -0.00026 1.90989 A18 1.91093 0.00000 0.00002 0.00012 0.00014 1.91107 A19 1.90487 -0.00002 0.00017 0.00006 0.00023 1.90510 A20 1.92696 0.00003 0.00007 0.00004 0.00011 1.92707 A21 1.92040 -0.00012 0.00011 0.00105 0.00117 1.92157 A22 1.88708 -0.00003 -0.00032 -0.00059 -0.00092 1.88615 A23 1.91642 -0.00003 -0.00044 -0.00034 -0.00078 1.91564 A24 1.90493 0.00003 0.00022 -0.00015 0.00007 1.90500 A25 1.90767 0.00012 0.00037 -0.00002 0.00035 1.90802 A26 2.93838 0.00019 -0.00131 0.00035 -0.00095 2.93743 A27 1.84923 0.00001 0.00051 0.00080 0.00126 1.85049 A28 1.84740 -0.00003 -0.00026 0.00009 -0.00014 1.84726 A29 1.99925 0.00012 -0.00092 -0.00065 -0.00156 1.99769 A30 1.87477 0.00001 0.00031 0.00036 0.00063 1.87540 A31 1.94191 -0.00010 0.00022 -0.00072 -0.00039 1.94152 A32 1.94357 -0.00001 0.00021 0.00023 0.00036 1.94393 A33 2.16433 0.00002 -0.00009 0.00151 0.00152 2.16585 A34 2.74638 -0.00013 -0.00120 -0.00427 -0.00543 2.74095 A35 1.03416 0.00000 -0.00016 0.00011 -0.00005 1.03411 A36 1.91384 0.00009 -0.00028 -0.00014 -0.00050 1.91334 A37 1.91734 0.00009 -0.00002 0.00004 0.00027 1.91760 A38 1.94386 -0.00027 0.00086 -0.00025 0.00055 1.94440 A39 1.87360 -0.00011 -0.00012 -0.00046 -0.00065 1.87294 A40 1.92207 -0.00001 0.00046 -0.00052 -0.00001 1.92206 A41 1.89170 0.00022 -0.00093 0.00135 0.00032 1.89202 A42 2.53860 -0.00011 0.00217 -0.00462 -0.00232 2.53628 A43 1.93247 0.00004 -0.00045 0.00003 -0.00042 1.93206 A44 1.93138 0.00009 -0.00027 -0.00007 -0.00034 1.93104 A45 1.94920 -0.00009 0.00013 0.00008 0.00021 1.94941 A46 1.88046 -0.00002 0.00013 0.00014 0.00026 1.88072 A47 1.88408 0.00000 0.00027 -0.00017 0.00010 1.88418 A48 1.88385 -0.00001 0.00022 -0.00001 0.00022 1.88407 A49 2.43589 0.00009 0.00028 -0.00005 0.00026 2.43614 A50 1.66318 0.00005 0.00008 0.00055 0.00065 1.66384 A51 2.16433 -0.00014 -0.00042 -0.00090 -0.00137 2.16297 A52 1.98911 0.00007 -0.00013 -0.00033 -0.00028 1.98884 A53 1.12554 0.00009 0.00049 0.00194 0.00240 1.12794 A54 2.05298 0.00008 -0.00109 0.00258 0.00150 2.05447 A55 1.70424 0.00004 0.00030 -0.00050 -0.00022 1.70402 A56 1.88174 -0.00018 -0.00036 0.00018 -0.00020 1.88154 A57 2.03026 0.00011 0.00014 -0.00006 0.00012 2.03038 A58 1.78428 0.00000 0.00010 -0.00012 -0.00007 1.78421 A59 2.09803 0.00006 0.00013 -0.00013 -0.00001 2.09802 A60 1.81652 0.00002 -0.00008 0.00015 0.00008 1.81660 A61 1.80995 -0.00002 0.00008 -0.00001 0.00008 1.81003 A62 1.88021 -0.00008 -0.00021 -0.00020 -0.00038 1.87983 A63 2.04149 -0.00005 0.00014 -0.00031 -0.00020 2.04130 A64 1.78057 0.00011 0.00000 0.00009 0.00009 1.78065 A65 2.09859 0.00009 0.00005 0.00021 0.00027 2.09885 A66 1.80950 -0.00008 -0.00006 0.00001 -0.00007 1.80943 A67 1.80678 0.00003 0.00008 0.00027 0.00036 1.80713 A68 1.57490 -0.00003 0.00114 0.00104 0.00220 1.57710 D1 -3.09674 0.00000 0.00041 0.00032 0.00074 -3.09599 D2 -1.00955 0.00000 0.00020 0.00007 0.00028 -1.00928 D3 1.09000 0.00000 0.00050 0.00013 0.00064 1.09063 D4 1.12687 0.00006 0.00099 0.00135 0.00237 1.12923 D5 -3.06914 0.00006 0.00078 0.00111 0.00190 -3.06724 D6 -0.96959 0.00005 0.00108 0.00117 0.00226 -0.96733 D7 -1.01145 -0.00005 0.00010 0.00017 0.00028 -1.01117 D8 1.07573 -0.00005 -0.00011 -0.00007 -0.00019 1.07554 D9 -3.10790 -0.00006 0.00019 -0.00001 0.00017 -3.10773 D10 1.13015 0.00004 0.00105 -0.00269 -0.00166 1.12849 D11 -3.05488 0.00004 0.00076 -0.00285 -0.00210 -3.05698 D12 -0.96580 0.00003 0.00095 -0.00285 -0.00190 -0.96770 D13 -3.08775 -0.00007 0.00048 -0.00323 -0.00275 -3.09049 D14 -0.98959 -0.00007 0.00018 -0.00338 -0.00319 -0.99278 D15 1.09949 -0.00007 0.00038 -0.00338 -0.00299 1.09650 D16 -0.94057 0.00002 0.00099 -0.00309 -0.00209 -0.94266 D17 1.15759 0.00003 0.00070 -0.00324 -0.00254 1.15505 D18 -3.03651 0.00002 0.00090 -0.00324 -0.00234 -3.03885 D19 -2.98456 0.00003 0.00095 -0.00160 -0.00065 -2.98520 D20 -0.86648 -0.00007 0.00053 -0.00131 -0.00077 -0.86725 D21 1.21583 0.00000 0.00085 -0.00107 -0.00023 1.21560 D22 1.22633 0.00004 0.00115 -0.00096 0.00019 1.22652 D23 -2.93878 -0.00005 0.00073 -0.00067 0.00007 -2.93871 D24 -0.85647 0.00001 0.00104 -0.00044 0.00061 -0.85586 D25 -0.89077 0.00008 0.00143 -0.00046 0.00097 -0.88980 D26 1.22731 -0.00002 0.00101 -0.00016 0.00085 1.22816 D27 -2.97357 0.00004 0.00133 0.00007 0.00139 -2.97218 D28 0.92218 0.00002 0.00018 0.00348 0.00364 0.92582 D29 -1.06532 0.00002 -0.00028 0.00269 0.00244 -1.06288 D30 3.06964 -0.00002 0.00024 0.00274 0.00307 3.07271 D31 3.00441 0.00004 0.00026 0.00344 0.00366 3.00807 D32 1.01691 0.00004 -0.00019 0.00264 0.00246 1.01937 D33 -1.13131 0.00000 0.00032 0.00269 0.00309 -1.12822 D34 -1.17603 0.00005 0.00000 0.00266 0.00264 -1.17339 D35 3.11965 0.00005 -0.00045 0.00187 0.00143 3.12109 D36 0.97143 0.00000 0.00006 0.00192 0.00207 0.97350 D37 0.52024 -0.00002 0.00001 -0.00590 -0.00590 0.51433 D38 -1.57064 0.00000 0.00004 -0.00565 -0.00562 -1.57625 D39 2.61679 0.00000 -0.00003 -0.00567 -0.00571 2.61109 D40 0.02496 0.00005 -0.00011 0.00556 0.00546 0.03042 D41 -1.46236 -0.00001 -0.00122 0.00643 0.00516 -1.45720 D42 -0.20276 0.00003 -0.00039 0.00112 0.00072 -0.20204 D43 1.92161 -0.00003 -0.00051 0.00163 0.00112 1.92272 D44 -2.27245 0.00006 -0.00028 0.00123 0.00094 -2.27151 D45 -0.73441 0.00005 -0.00038 0.00051 0.00010 -0.73431 D46 1.26918 -0.00003 -0.00167 -0.00281 -0.00453 1.26465 D47 -0.31707 0.00001 -0.00045 -0.00372 -0.00416 -0.32123 D48 -3.04546 -0.00006 -0.00159 -0.00218 -0.00382 -3.04929 D49 1.65147 -0.00002 -0.00037 -0.00308 -0.00345 1.64802 D50 -0.91412 -0.00012 -0.00101 -0.00210 -0.00320 -0.91732 D51 -2.50037 -0.00008 0.00021 -0.00301 -0.00283 -2.50319 D52 1.18562 0.00007 -0.00265 0.00024 -0.00241 1.18321 D53 -0.86952 0.00010 -0.00232 0.00086 -0.00148 -0.87100 D54 -2.96561 -0.00006 -0.00170 -0.00069 -0.00241 -2.96802 D55 -3.00088 0.00009 -0.00248 0.00028 -0.00217 -3.00305 D56 1.22716 0.00013 -0.00215 0.00090 -0.00123 1.22593 D57 -0.86893 -0.00004 -0.00153 -0.00065 -0.00217 -0.87109 D58 -0.90990 0.00004 -0.00181 0.00040 -0.00139 -0.91129 D59 -2.96505 0.00007 -0.00148 0.00102 -0.00045 -2.96550 D60 1.22205 -0.00010 -0.00086 -0.00053 -0.00138 1.22067 D61 0.66021 0.00021 0.00233 0.00701 0.00931 0.66952 D62 -2.70644 0.00016 0.00191 0.00467 0.00656 -2.69988 D63 -2.94582 0.00005 0.00086 0.00192 0.00276 -2.94306 D64 -0.02929 0.00000 0.00044 -0.00042 0.00001 -0.02927 D65 -0.17182 -0.00001 0.00049 0.00156 0.00205 -0.16978 D66 1.87062 0.00005 -0.00088 0.00448 0.00359 1.87421 D67 -2.01010 -0.00006 0.00088 -0.00246 -0.00155 -2.01165 D68 0.03235 0.00000 -0.00049 0.00047 -0.00001 0.03234 D69 -1.58329 0.00006 0.00332 0.00027 0.00352 -1.57977 D70 2.61990 -0.00002 0.00375 0.00069 0.00436 2.62427 D71 0.54420 -0.00007 0.00378 0.00084 0.00456 0.54876 D72 1.06364 0.00000 0.00130 -0.00384 -0.00245 1.06119 D73 -3.13567 0.00006 0.00099 -0.00370 -0.00261 -3.13828 D74 -1.03652 0.00004 0.00117 -0.00370 -0.00243 -1.03895 D75 -3.09235 -0.00008 0.00182 -0.00455 -0.00273 -3.09508 D76 -1.00847 -0.00002 0.00151 -0.00440 -0.00289 -1.01136 D77 1.09067 -0.00004 0.00170 -0.00441 -0.00271 1.08796 D78 -1.04752 -0.00009 0.00139 -0.00462 -0.00333 -1.05085 D79 1.03636 -0.00003 0.00108 -0.00447 -0.00349 1.03287 D80 3.13550 -0.00005 0.00126 -0.00447 -0.00331 3.13219 D81 1.03038 -0.00004 -0.00179 0.00379 0.00211 1.03249 D82 -0.23433 0.00000 -0.00117 -0.00244 -0.00360 -0.23794 D83 2.18247 0.00001 -0.00122 -0.00251 -0.00370 2.17877 D84 -2.14262 0.00004 -0.00100 -0.00262 -0.00360 -2.14621 D85 -3.10455 0.00003 -0.00074 0.00021 -0.00054 -3.10509 D86 -0.68774 0.00004 -0.00080 0.00014 -0.00064 -0.68838 D87 1.27035 0.00007 -0.00058 0.00003 -0.00053 1.26982 D88 0.04571 -0.00001 -0.00069 0.00067 -0.00001 0.04570 D89 -2.38215 0.00001 -0.00068 0.00090 0.00023 -2.38192 D90 1.94419 -0.00008 -0.00083 0.00065 -0.00017 1.94402 D91 3.01180 -0.00001 -0.00090 -0.00104 -0.00192 3.00988 D92 0.58395 0.00000 -0.00089 -0.00081 -0.00168 0.58226 D93 -1.37290 -0.00008 -0.00104 -0.00106 -0.00208 -1.37498 D94 0.00503 -0.00010 0.00067 -0.00264 -0.00185 0.00318 D95 -2.37839 -0.00013 0.00074 -0.00261 -0.00181 -2.38020 D96 1.89105 -0.00016 0.00062 -0.00264 -0.00196 1.88908 D97 1.09192 0.00013 0.00137 0.00108 0.00251 1.09442 D98 -2.79115 0.00004 0.00140 0.00057 0.00203 -2.78913 D99 -0.78650 0.00006 0.00148 0.00104 0.00257 -0.78392 D100 -0.04520 0.00001 0.00068 -0.00062 0.00004 -0.04515 D101 2.35492 -0.00008 0.00071 -0.00112 -0.00044 2.35448 D102 -1.92361 -0.00006 0.00079 -0.00065 0.00011 -1.92350 D103 -0.52961 -0.00004 0.00079 -0.00120 -0.00044 -0.53005 D104 1.42259 -0.00012 0.00054 -0.00139 -0.00084 1.42175 D105 -2.65675 -0.00004 0.00061 -0.00101 -0.00040 -2.65715 Item Value Threshold Converged? Maximum Force 0.000547 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.013875 0.000006 NO RMS Displacement 0.003645 0.000004 NO Predicted change in Energy=-7.855667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.147612 -0.592599 -0.037638 2 6 0 0.087263 -2.343940 0.385199 3 1 0 1.062340 -2.649915 0.769386 4 1 0 -0.670983 -2.510162 1.152806 5 1 0 -0.158492 -2.929038 -0.502909 6 6 0 -1.480000 -0.056401 -0.601694 7 1 0 -2.196762 -0.135723 0.217431 8 1 0 -1.428821 0.979834 -0.940201 9 1 0 -1.803035 -0.688586 -1.430990 10 6 0 1.316983 -0.363635 -1.394404 11 1 0 1.494992 0.698056 -1.567984 12 1 0 2.256522 -0.861395 -1.165981 13 1 0 0.883065 -0.805903 -2.293885 14 6 0 0.614022 0.337177 1.446828 15 1 0 1.531526 -0.123711 1.814902 16 1 0 -0.171633 0.138368 2.183142 17 6 0 0.800214 1.841217 1.220970 18 1 0 -0.165584 2.300443 0.989654 19 1 0 1.452937 2.009258 0.363958 20 6 0 1.423734 2.515212 2.441500 21 1 0 2.411095 2.095078 2.652816 22 1 0 1.547781 3.587654 2.268225 23 1 0 0.804336 2.387277 3.334879 24 7 0 3.727930 0.108527 0.723219 25 8 0 3.721972 2.315147 -0.360092 26 8 0 3.280821 -1.898647 2.066605 27 16 0 4.596140 1.209949 -0.034708 28 16 0 4.323486 -1.251384 1.298333 29 8 0 5.921143 1.460111 0.494994 30 8 0 5.682316 -1.213423 1.798925 31 9 0 4.886652 0.486076 -1.489032 32 9 0 4.438579 -2.178778 -0.061982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802673 0.000000 3 H 2.391770 1.091785 0.000000 4 H 2.400896 1.091690 1.780717 0.000000 5 H 2.401899 1.091545 1.785238 1.783114 0.000000 6 C 1.804103 2.943316 3.881967 3.123095 3.163571 7 H 2.402058 3.181373 4.153018 2.973363 3.532143 8 H 2.402562 3.886215 4.722674 4.139452 4.133308 9 H 2.399098 3.100318 4.110820 3.357929 2.930099 10 C 1.805732 2.932713 3.158148 3.879158 3.090805 11 H 2.413127 3.879480 4.106019 4.731470 4.126039 12 H 2.406848 3.051194 2.893185 4.082340 3.247630 13 H 2.382654 3.190039 3.579964 4.147197 2.966502 14 C 1.812639 2.931369 3.095584 3.137679 3.881547 15 H 2.359444 3.009878 2.773977 3.314297 4.012264 16 H 2.359681 3.075952 3.360940 2.885421 4.077256 17 C 2.816637 4.326934 4.521383 4.593862 5.161996 18 H 3.085955 4.690373 5.105131 4.839832 5.438314 19 H 2.938505 4.562439 4.693062 5.055539 5.266396 20 C 4.175297 5.442967 5.441058 5.594905 6.388492 21 H 4.425552 5.499742 5.280285 5.740860 6.465533 22 H 4.975138 6.392394 6.433462 6.584105 7.284080 23 H 4.548057 5.621319 5.658766 5.560838 6.627130 24 N 3.726816 4.402647 3.836209 5.137364 5.082760 25 O 4.618984 5.955977 5.744667 6.698546 6.525325 26 O 3.993820 3.636513 2.677469 4.101919 4.415086 27 S 4.799853 5.756424 5.294606 6.556829 6.321150 28 S 4.433592 4.469125 3.587582 5.152710 5.113425 29 O 6.150690 6.965416 6.369896 7.723465 7.564548 30 O 5.864412 5.880587 4.946477 6.516396 6.508211 31 F 5.072336 5.878424 5.436934 6.844272 6.171622 32 F 4.574817 4.377350 3.508864 5.262428 4.678714 6 7 8 9 10 6 C 0.000000 7 H 1.091331 0.000000 8 H 1.091324 1.781660 0.000000 9 H 1.091670 1.782686 1.778915 0.000000 10 C 2.923336 3.872513 3.090412 3.137108 0.000000 11 H 3.217685 4.184726 3.003696 3.580297 1.090415 12 H 3.863682 4.719340 4.125876 4.071867 1.087509 13 H 3.001556 4.030034 3.219648 2.823736 1.092223 14 C 2.955718 3.104119 3.206886 3.895664 3.009632 15 H 3.861832 4.056129 4.191903 4.687664 3.225404 16 H 3.083029 2.835540 3.470426 4.050590 3.907277 17 C 3.481729 3.727901 3.221993 4.495521 3.459567 18 H 3.132857 3.264493 2.657840 4.180319 3.870278 19 H 3.715043 4.235884 3.326420 4.593643 2.956508 20 C 4.930101 5.008186 4.682986 5.972650 4.797219 21 H 5.510110 5.669208 5.375732 6.495010 4.860282 22 H 5.539226 5.664882 5.094593 6.572549 5.392662 23 H 5.165884 5.009052 5.024360 6.242823 5.495129 24 N 5.376349 5.951256 5.488006 5.988955 3.243443 25 O 5.722161 6.432084 5.352593 6.379259 3.745617 26 O 5.760131 6.044109 6.285480 6.288324 4.265150 27 S 6.232543 6.929496 6.096968 6.819346 3.883015 28 S 6.222422 6.702736 6.563413 6.730543 4.132552 29 O 7.634098 8.277929 7.504160 8.245560 5.300393 30 O 7.642018 8.108170 7.929782 8.169350 5.474999 31 F 6.451040 7.312551 6.358476 6.792284 3.670627 32 F 6.310732 6.948372 6.721195 6.561448 3.848954 11 12 13 14 15 11 H 0.000000 12 H 1.781410 0.000000 13 H 1.778560 1.778097 0.000000 14 C 3.161555 3.310763 3.920707 0.000000 15 H 3.481458 3.155228 4.215212 1.090738 0.000000 16 H 4.142684 4.255831 4.695509 1.094960 1.762111 17 C 3.093186 3.888764 4.400945 1.532258 2.179108 18 H 3.444804 4.528862 4.640116 2.161297 3.072090 19 H 2.335256 3.350689 3.913312 2.161536 2.580885 20 C 4.402624 5.010882 5.809130 2.527616 2.714435 21 H 4.539391 4.831960 5.934679 2.788206 2.529578 22 H 4.803027 5.664815 6.368519 3.480258 3.738983 23 H 5.231495 5.737636 6.471907 2.793540 3.023937 24 N 3.253178 2.583576 4.246451 3.205045 2.463716 25 O 3.005566 3.589906 4.641110 4.103251 3.934041 26 O 4.810643 3.546081 5.094820 3.534806 2.504753 27 S 3.497154 3.323260 4.791081 4.337504 3.819890 28 S 4.473976 3.239949 4.993894 4.038031 3.055083 29 O 4.942411 4.645178 6.188287 5.507495 4.849679 30 O 5.702938 4.544299 6.320599 5.311867 4.291478 31 F 3.399196 2.972814 4.283189 5.186214 4.748125 32 F 4.382798 2.777711 4.416769 4.820142 4.024543 16 17 18 19 20 16 H 0.000000 17 C 2.184023 0.000000 18 H 2.469619 1.094149 0.000000 19 H 3.073904 1.090300 1.759515 0.000000 20 C 2.874253 1.527331 2.163311 2.138463 0.000000 21 H 3.274109 2.170153 3.073688 2.482802 1.093640 22 H 3.855022 2.169249 2.495451 2.475189 1.093409 23 H 2.708617 2.183302 2.539363 3.064303 1.094599 24 N 4.163995 3.438239 4.476040 2.986209 3.748859 25 O 5.134838 3.355747 4.115231 2.401320 3.629165 26 O 4.010294 4.566738 5.538040 4.638091 4.803277 27 S 5.366452 4.047750 4.991243 3.267653 4.230777 28 S 4.787525 4.688668 5.732583 4.443523 4.889032 29 O 6.459007 5.186155 6.164341 4.503732 5.012865 30 O 6.020272 5.787899 6.870233 5.507490 5.696590 31 F 6.260353 5.087190 5.912775 4.188563 5.617676 32 F 5.627060 5.571716 6.509045 5.160923 6.114757 21 22 23 24 25 21 H 0.000000 22 H 1.766636 0.000000 23 H 1.769821 1.769566 0.000000 24 N 3.066559 4.386846 4.534410 0.000000 25 O 3.293090 3.640664 4.708568 2.458205 0.000000 26 O 4.129153 5.757046 5.109858 2.456285 4.882574 27 S 3.575005 4.499941 5.207494 1.594168 1.446204 28 S 4.085422 5.662289 5.456354 1.592106 3.978986 29 O 4.168911 5.176591 5.925058 2.586320 2.509704 30 O 4.730348 6.353342 6.254509 2.593129 4.577674 31 F 5.086470 5.906338 6.599242 2.525715 2.444686 32 F 5.454050 6.858448 6.752425 2.520580 4.560455 26 27 28 29 30 26 O 0.000000 27 S 3.976046 0.000000 28 S 1.447874 2.812383 0.000000 29 O 4.552199 1.448724 3.248087 0.000000 30 O 2.511645 3.227184 1.448604 2.984134 0.000000 31 F 4.572543 1.650287 3.332465 2.440343 3.785767 32 F 2.439212 3.392497 1.650382 3.968593 2.437574 31 32 31 F 0.000000 32 F 3.055926 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.638785 -0.418281 -0.381719 2 6 0 -2.768054 -2.181072 -0.027480 3 1 0 -1.791877 -2.551216 0.291999 4 1 0 -3.494001 -2.342456 0.771735 5 1 0 -3.088410 -2.714483 -0.924316 6 6 0 -4.263003 0.221649 -0.836904 7 1 0 -4.940472 0.142703 0.015039 8 1 0 -4.175561 1.267697 -1.135445 9 1 0 -4.659889 -0.357456 -1.672884 10 6 0 -1.529408 -0.189268 -1.787956 11 1 0 -1.305795 0.868797 -1.927601 12 1 0 -0.606480 -0.742315 -1.629779 13 1 0 -2.030628 -0.570351 -2.680427 14 6 0 -2.050317 0.422453 1.112447 15 1 0 -1.140385 -0.098726 1.412622 16 1 0 -2.806871 0.231257 1.880568 17 6 0 -1.798333 1.923760 0.938103 18 1 0 -2.749588 2.439781 0.776867 19 1 0 -1.182070 2.096036 0.055326 20 6 0 -1.079762 2.512853 2.150277 21 1 0 -0.105994 2.035634 2.292001 22 1 0 -0.909399 3.584305 2.014220 23 1 0 -1.658872 2.377381 3.069204 24 7 0 1.006934 0.071282 0.216791 25 8 0 1.060128 2.320104 -0.774541 26 8 0 0.525351 -1.967293 1.499611 27 16 0 1.891377 1.159989 -0.540739 28 16 0 1.559796 -1.339959 0.704176 29 8 0 3.252678 1.321187 -0.072044 30 8 0 2.942393 -1.390924 1.133455 31 9 0 2.070016 0.485937 -2.036463 32 9 0 1.557721 -2.212456 -0.696719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5037631 0.2825365 0.2427411 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1852.0345400033 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.9630275899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.9868123879 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001079 0.000512 0.000052 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2425 742. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 7.86D-11 for 1352 1349. Error on total polarization charges = 0.04246 SCF Done: E(RB3LYP) = -1931.62383919 A.U. after 9 cycles NFock= 9 Conv=0.85D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.93 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000167064 -0.000094384 0.000084789 2 6 0.000012645 0.000077729 -0.000013429 3 1 0.000098204 -0.000132591 0.000083874 4 1 -0.000018762 0.000020860 -0.000027302 5 1 -0.000004414 0.000019794 -0.000017435 6 6 0.000061633 0.000000003 0.000135052 7 1 -0.000019387 0.000032884 -0.000028848 8 1 -0.000029025 0.000015863 -0.000048289 9 1 0.000024863 0.000013893 -0.000015740 10 6 -0.000032535 -0.000073491 -0.000406124 11 1 0.000050039 -0.000045652 0.000071316 12 1 0.000012087 -0.000030604 0.000357857 13 1 -0.000029958 0.000039000 0.000030670 14 6 -0.000206470 -0.000228004 -0.000171899 15 1 0.000030232 0.000677727 0.000141641 16 1 0.000021612 -0.000045114 -0.000031658 17 6 0.000248696 -0.000043331 0.000003982 18 1 0.000004279 0.000080768 0.000130188 19 1 -0.000478591 -0.000013538 -0.000267563 20 6 -0.000014380 -0.000112808 0.000022511 21 1 0.000013768 0.000011570 0.000080431 22 1 0.000043579 0.000021341 0.000063936 23 1 -0.000022613 -0.000010248 -0.000061495 24 7 -0.000464358 -0.000398269 0.000072480 25 8 0.000139348 0.000079897 0.000085773 26 8 -0.000111352 -0.000052828 -0.000163625 27 16 0.000714049 0.000363941 0.000119009 28 16 0.000293143 0.000170929 0.000539676 29 8 -0.000182140 -0.000052185 -0.000208128 30 8 -0.000244371 -0.000041206 -0.000100948 31 9 -0.000036530 -0.000035621 -0.000054498 32 9 -0.000040353 -0.000216322 -0.000406208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714049 RMS 0.000186628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501661 RMS 0.000084622 Search for a local minimum. Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.42D-05 DEPred=-7.86D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 8.9360D-01 1.0430D-01 Trust test= 1.80D+00 RLast= 3.48D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00236 0.00299 0.00391 0.00493 Eigenvalues --- 0.00674 0.00751 0.01005 0.01221 0.01506 Eigenvalues --- 0.02111 0.02488 0.02807 0.02939 0.03611 Eigenvalues --- 0.03847 0.04116 0.04167 0.04740 0.04851 Eigenvalues --- 0.05010 0.05191 0.05419 0.05469 0.05491 Eigenvalues --- 0.05601 0.06138 0.06179 0.06256 0.06397 Eigenvalues --- 0.06768 0.06921 0.07381 0.07459 0.08540 Eigenvalues --- 0.08740 0.09490 0.10000 0.10918 0.10957 Eigenvalues --- 0.11508 0.11809 0.12026 0.12994 0.13681 Eigenvalues --- 0.13978 0.14336 0.15915 0.16008 0.16031 Eigenvalues --- 0.16047 0.16095 0.16099 0.16345 0.17154 Eigenvalues --- 0.17652 0.18940 0.19080 0.20747 0.21898 Eigenvalues --- 0.24847 0.24916 0.25360 0.26019 0.29507 Eigenvalues --- 0.29802 0.30383 0.32833 0.33658 0.34118 Eigenvalues --- 0.34305 0.34351 0.34536 0.34619 0.34646 Eigenvalues --- 0.34670 0.34702 0.34704 0.34736 0.34769 Eigenvalues --- 0.34983 0.35984 0.36710 0.42410 0.47270 Eigenvalues --- 0.50121 0.81733 0.92384 1.00301 1.01338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.28395427D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.24687 -1.53256 -2.64806 2.20643 -0.27267 Iteration 1 RMS(Cart)= 0.00827984 RMS(Int)= 0.00009248 Iteration 2 RMS(Cart)= 0.00006616 RMS(Int)= 0.00002993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40656 -0.00003 0.00064 0.00001 0.00065 3.40720 R2 3.40926 -0.00004 0.00163 -0.00046 0.00117 3.41043 R3 3.41234 0.00000 -0.00003 0.00011 0.00008 3.41242 R4 3.42539 -0.00001 0.00187 -0.00100 0.00089 3.42628 R5 2.06318 0.00002 -0.00034 0.00023 -0.00015 2.06303 R6 2.06300 -0.00001 -0.00014 0.00008 -0.00005 2.06294 R7 2.06272 0.00000 -0.00013 0.00000 -0.00013 2.06259 R8 5.05968 -0.00012 -0.00503 -0.00676 -0.01182 5.04787 R9 2.06232 -0.00001 0.00002 0.00000 0.00002 2.06233 R10 2.06230 0.00002 -0.00005 -0.00003 -0.00008 2.06222 R11 2.06296 0.00000 -0.00026 0.00021 -0.00005 2.06291 R12 2.06059 -0.00005 -0.00030 0.00019 -0.00011 2.06047 R13 2.05509 0.00000 -0.00004 0.00002 -0.00001 2.05509 R14 2.06400 -0.00003 0.00003 -0.00015 -0.00011 2.06389 R15 5.24911 -0.00012 -0.02557 -0.01475 -0.04031 5.20880 R16 2.06120 -0.00009 -0.00066 0.00024 -0.00040 2.06080 R17 2.06918 -0.00003 -0.00030 -0.00003 -0.00033 2.06885 R18 2.89555 -0.00003 -0.00009 0.00087 0.00081 2.89635 R19 4.65575 -0.00003 -0.00099 -0.00569 -0.00675 4.64899 R20 4.73330 0.00015 0.00576 -0.00068 0.00509 4.73839 R21 2.06764 0.00000 -0.00040 0.00034 -0.00006 2.06758 R22 2.06037 0.00004 0.00039 0.00003 0.00047 2.06084 R23 2.88624 0.00005 0.00032 0.00003 0.00035 2.88658 R24 4.53784 0.00021 0.02954 0.01038 0.03996 4.57780 R25 2.06668 0.00002 -0.00017 0.00011 -0.00007 2.06661 R26 2.06624 0.00001 0.00003 -0.00001 0.00002 2.06627 R27 2.06849 -0.00003 -0.00025 0.00001 -0.00024 2.06826 R28 3.01254 0.00050 0.00181 0.00004 0.00180 3.01434 R29 3.00864 0.00007 0.00306 -0.00041 0.00267 3.01131 R30 2.73293 0.00008 0.00055 -0.00006 0.00049 2.73342 R31 2.73609 -0.00007 0.00027 -0.00010 0.00021 2.73630 R32 2.73769 -0.00026 -0.00066 -0.00018 -0.00084 2.73685 R33 3.11859 0.00006 0.00117 0.00012 0.00129 3.11988 R34 2.73746 -0.00026 -0.00113 -0.00008 -0.00121 2.73625 R35 3.11877 0.00039 0.00041 0.00062 0.00102 3.11979 A1 1.90909 0.00000 0.00016 -0.00017 -0.00004 1.90905 A2 1.89770 -0.00006 -0.00079 0.00045 -0.00034 1.89736 A3 1.89110 0.00006 0.00133 0.00043 0.00177 1.89287 A4 1.88771 0.00003 -0.00241 -0.00016 -0.00256 1.88515 A5 1.91318 -0.00008 -0.00152 -0.00064 -0.00213 1.91105 A6 1.96455 0.00005 0.00320 0.00008 0.00325 1.96781 A7 1.90172 0.00005 0.00034 0.00023 0.00057 1.90229 A8 1.91358 -0.00003 -0.00044 0.00038 -0.00006 1.91351 A9 1.91501 -0.00002 0.00008 -0.00064 -0.00056 1.91445 A10 1.90733 0.00001 -0.00054 0.00009 -0.00050 1.90683 A11 1.91469 -0.00002 0.00001 -0.00002 0.00003 1.91473 A12 1.91144 0.00001 0.00055 -0.00003 0.00052 1.91196 A13 2.55324 -0.00009 -0.00052 -0.00083 -0.00148 2.55176 A14 1.91373 0.00005 0.00050 0.00049 0.00099 1.91473 A15 1.91439 0.00006 0.00019 -0.00047 -0.00029 1.91411 A16 1.90960 -0.00005 -0.00045 -0.00037 -0.00082 1.90877 A17 1.90989 -0.00004 -0.00062 0.00026 -0.00036 1.90953 A18 1.91107 0.00000 0.00034 0.00014 0.00048 1.91155 A19 1.90510 -0.00003 0.00004 -0.00006 -0.00001 1.90509 A20 1.92707 0.00002 0.00023 -0.00057 -0.00034 1.92673 A21 1.92157 -0.00014 0.00230 0.00001 0.00229 1.92386 A22 1.88615 0.00002 -0.00191 0.00021 -0.00170 1.88445 A23 1.91564 0.00001 -0.00189 -0.00015 -0.00202 1.91362 A24 1.90500 0.00001 0.00012 0.00033 0.00044 1.90544 A25 1.90802 0.00009 0.00117 0.00019 0.00135 1.90936 A26 2.93743 0.00024 0.00022 0.00298 0.00319 2.94062 A27 1.85049 0.00001 0.00302 0.00051 0.00347 1.85396 A28 1.84726 -0.00002 -0.00031 -0.00050 -0.00080 1.84645 A29 1.99769 0.00014 -0.00107 0.00037 -0.00069 1.99700 A30 1.87540 -0.00001 0.00138 -0.00005 0.00139 1.87679 A31 1.94152 -0.00008 -0.00318 -0.00038 -0.00354 1.93798 A32 1.94393 -0.00003 0.00051 0.00005 0.00056 1.94449 A33 2.16585 0.00005 0.00383 0.00159 0.00545 2.17130 A34 2.74095 -0.00010 -0.01197 -0.00465 -0.01659 2.72436 A35 1.03411 -0.00003 -0.00020 0.00048 0.00029 1.03440 A36 1.91334 0.00012 -0.00053 0.00038 -0.00016 1.91318 A37 1.91760 0.00008 0.00081 0.00037 0.00122 1.91882 A38 1.94440 -0.00031 -0.00070 -0.00037 -0.00105 1.94335 A39 1.87294 -0.00010 -0.00034 -0.00064 -0.00098 1.87196 A40 1.92206 0.00000 -0.00120 0.00016 -0.00102 1.92104 A41 1.89202 0.00023 0.00198 0.00009 0.00202 1.89404 A42 2.53628 -0.00012 -0.00897 -0.00830 -0.01733 2.51895 A43 1.93206 0.00010 -0.00061 0.00152 0.00091 1.93297 A44 1.93104 0.00011 -0.00013 0.00045 0.00032 1.93136 A45 1.94941 -0.00013 0.00021 -0.00165 -0.00144 1.94797 A46 1.88072 -0.00007 0.00034 -0.00007 0.00028 1.88101 A47 1.88418 -0.00001 -0.00004 -0.00016 -0.00019 1.88398 A48 1.88407 -0.00001 0.00024 -0.00009 0.00015 1.88422 A49 2.43614 -0.00001 -0.00042 -0.00027 -0.00074 2.43540 A50 1.66384 0.00005 0.00133 0.00086 0.00219 1.66602 A51 2.16297 -0.00004 -0.00206 -0.00096 -0.00301 2.15996 A52 1.98884 0.00011 -0.00013 0.00190 0.00181 1.99065 A53 1.12794 0.00008 0.00496 0.00253 0.00749 1.13543 A54 2.05447 0.00007 0.00480 0.00404 0.00884 2.06332 A55 1.70402 0.00002 -0.00047 -0.00106 -0.00158 1.70243 A56 1.88154 -0.00013 -0.00048 -0.00025 -0.00078 1.88076 A57 2.03038 0.00014 0.00150 -0.00066 0.00089 2.03127 A58 1.78421 0.00001 0.00036 -0.00084 -0.00050 1.78371 A59 2.09802 0.00000 -0.00045 0.00073 0.00027 2.09830 A60 1.81660 0.00001 -0.00055 0.00077 0.00026 1.81686 A61 1.81003 -0.00003 -0.00050 0.00020 -0.00030 1.80973 A62 1.87983 -0.00004 -0.00069 -0.00043 -0.00110 1.87874 A63 2.04130 -0.00002 -0.00009 0.00026 0.00016 2.04146 A64 1.78065 0.00007 0.00093 -0.00110 -0.00020 1.78046 A65 2.09885 0.00004 -0.00005 0.00097 0.00091 2.09977 A66 1.80943 -0.00006 -0.00023 -0.00014 -0.00037 1.80906 A67 1.80713 0.00000 0.00043 0.00003 0.00047 1.80761 A68 1.57710 -0.00009 0.00306 0.00026 0.00331 1.58042 D1 -3.09599 0.00001 0.00159 -0.00010 0.00155 -3.09445 D2 -1.00928 0.00003 0.00087 0.00036 0.00125 -1.00803 D3 1.09063 0.00001 0.00132 0.00016 0.00150 1.09213 D4 1.12923 0.00001 0.00486 -0.00007 0.00485 1.13408 D5 -3.06724 0.00003 0.00415 0.00039 0.00455 -3.06269 D6 -0.96733 0.00001 0.00460 0.00019 0.00480 -0.96253 D7 -1.01117 -0.00005 0.00063 -0.00072 0.00000 -1.01117 D8 1.07554 -0.00003 -0.00008 -0.00025 -0.00030 1.07524 D9 -3.10773 -0.00005 0.00037 -0.00045 -0.00005 -3.10778 D10 1.12849 0.00002 -0.00481 -0.00219 -0.00699 1.12150 D11 -3.05698 0.00005 -0.00514 -0.00185 -0.00699 -3.06398 D12 -0.96770 0.00002 -0.00525 -0.00243 -0.00769 -0.97539 D13 -3.09049 -0.00003 -0.00706 -0.00183 -0.00889 -3.09939 D14 -0.99278 -0.00001 -0.00740 -0.00150 -0.00890 -1.00168 D15 1.09650 -0.00003 -0.00751 -0.00208 -0.00959 1.08691 D16 -0.94266 0.00000 -0.00562 -0.00223 -0.00785 -0.95051 D17 1.15505 0.00002 -0.00595 -0.00190 -0.00785 1.14720 D18 -3.03885 -0.00001 -0.00606 -0.00248 -0.00854 -3.04740 D19 -2.98520 0.00002 -0.00215 -0.00075 -0.00290 -2.98810 D20 -0.86725 -0.00004 -0.00285 -0.00131 -0.00415 -0.87140 D21 1.21560 -0.00001 -0.00126 -0.00095 -0.00221 1.21339 D22 1.22652 0.00004 -0.00052 -0.00071 -0.00122 1.22531 D23 -2.93871 -0.00003 -0.00122 -0.00127 -0.00246 -2.94117 D24 -0.85586 0.00000 0.00037 -0.00090 -0.00052 -0.85638 D25 -0.88980 0.00008 0.00100 0.00015 0.00115 -0.88865 D26 1.22816 0.00002 0.00030 -0.00041 -0.00010 1.22806 D27 -2.97218 0.00005 0.00189 -0.00005 0.00184 -2.97034 D28 0.92582 0.00001 0.00943 0.00400 0.01352 0.93934 D29 -1.06288 0.00003 0.00669 0.00406 0.01079 -1.05209 D30 3.07271 0.00000 0.00694 0.00412 0.01111 3.08382 D31 3.00807 0.00001 0.00954 0.00369 0.01328 3.02136 D32 1.01937 0.00003 0.00680 0.00374 0.01055 1.02992 D33 -1.12822 0.00000 0.00704 0.00380 0.01087 -1.11735 D34 -1.17339 0.00002 0.00754 0.00309 0.01070 -1.16269 D35 3.12109 0.00004 0.00480 0.00315 0.00797 3.12906 D36 0.97350 0.00001 0.00505 0.00321 0.00829 0.98178 D37 0.51433 -0.00001 -0.01541 -0.00518 -0.02060 0.49374 D38 -1.57625 -0.00001 -0.01476 -0.00583 -0.02056 -1.59682 D39 2.61109 -0.00002 -0.01511 -0.00583 -0.02091 2.59017 D40 0.03042 0.00001 0.01454 0.00502 0.01950 0.04992 D41 -1.45720 -0.00001 0.01475 0.00702 0.02174 -1.43546 D42 -0.20204 0.00003 0.00110 0.00003 0.00113 -0.20091 D43 1.92272 -0.00004 0.00164 -0.00078 0.00087 1.92360 D44 -2.27151 0.00004 0.00135 -0.00035 0.00101 -2.27050 D45 -0.73431 0.00002 0.00152 0.00252 0.00404 -0.73027 D46 1.26465 -0.00002 -0.00995 -0.00284 -0.01284 1.25181 D47 -0.32123 0.00002 -0.00981 -0.00456 -0.01432 -0.33555 D48 -3.04929 -0.00005 -0.00831 -0.00319 -0.01153 -3.06081 D49 1.64802 -0.00001 -0.00816 -0.00491 -0.01301 1.63501 D50 -0.91732 -0.00014 -0.00867 -0.00340 -0.01211 -0.92943 D51 -2.50319 -0.00010 -0.00853 -0.00512 -0.01360 -2.51679 D52 1.18321 0.00009 0.00132 0.00343 0.00475 1.18797 D53 -0.87100 0.00010 0.00156 0.00377 0.00532 -0.86568 D54 -2.96802 -0.00003 -0.00100 0.00365 0.00266 -2.96536 D55 -3.00305 0.00014 0.00210 0.00407 0.00614 -2.99691 D56 1.22593 0.00015 0.00234 0.00441 0.00671 1.23263 D57 -0.87109 0.00001 -0.00022 0.00430 0.00405 -0.86705 D58 -0.91129 0.00005 0.00210 0.00378 0.00588 -0.90540 D59 -2.96550 0.00006 0.00233 0.00412 0.00645 -2.95905 D60 1.22067 -0.00008 -0.00022 0.00400 0.00379 1.22446 D61 0.66952 0.00016 0.02069 0.00584 0.02655 0.69607 D62 -2.69988 0.00012 0.01404 0.00372 0.01779 -2.68210 D63 -2.94306 0.00003 0.00627 0.00041 0.00668 -2.93638 D64 -0.02927 -0.00001 -0.00038 -0.00171 -0.00208 -0.03136 D65 -0.16978 -0.00001 0.00410 0.00211 0.00617 -0.16361 D66 1.87421 0.00006 0.00915 0.00686 0.01600 1.89022 D67 -2.01165 -0.00006 -0.00460 -0.00287 -0.00752 -2.01917 D68 0.03234 0.00001 0.00045 0.00188 0.00232 0.03466 D69 -1.57977 0.00007 0.00449 0.00361 0.00805 -1.57172 D70 2.62427 -0.00005 0.00486 0.00333 0.00813 2.63240 D71 0.54876 -0.00012 0.00538 0.00345 0.00879 0.55755 D72 1.06119 0.00000 -0.00898 0.00110 -0.00784 1.05335 D73 -3.13828 0.00005 -0.00901 0.00228 -0.00669 3.13822 D74 -1.03895 0.00003 -0.00866 0.00136 -0.00725 -1.04620 D75 -3.09508 -0.00006 -0.01087 0.00144 -0.00944 -3.10453 D76 -1.01136 -0.00001 -0.01091 0.00263 -0.00830 -1.01966 D77 1.08796 -0.00003 -0.01055 0.00171 -0.00886 1.07910 D78 -1.05085 -0.00005 -0.01081 0.00081 -0.01003 -1.06088 D79 1.03287 0.00000 -0.01084 0.00200 -0.00888 1.02399 D80 3.13219 -0.00002 -0.01049 0.00108 -0.00944 3.12275 D81 1.03249 -0.00008 0.00527 0.00013 0.00535 1.03784 D82 -0.23794 0.00003 -0.00670 -0.00045 -0.00708 -0.24502 D83 2.17877 0.00003 -0.00635 -0.00030 -0.00660 2.17217 D84 -2.14621 0.00005 -0.00607 -0.00086 -0.00689 -2.15310 D85 -3.10509 0.00006 0.00096 0.00192 0.00292 -3.10217 D86 -0.68838 0.00006 0.00131 0.00207 0.00339 -0.68498 D87 1.26982 0.00008 0.00158 0.00151 0.00311 1.27293 D88 0.04570 0.00001 0.00063 0.00268 0.00329 0.04899 D89 -2.38192 0.00000 0.00159 0.00138 0.00296 -2.37896 D90 1.94402 -0.00004 0.00052 0.00193 0.00244 1.94646 D91 3.00988 -0.00001 -0.00436 0.00110 -0.00327 3.00662 D92 0.58226 -0.00002 -0.00340 -0.00020 -0.00360 0.57866 D93 -1.37498 -0.00006 -0.00447 0.00035 -0.00412 -1.37910 D94 0.00318 -0.00008 -0.00534 -0.00408 -0.00935 -0.00617 D95 -2.38020 -0.00014 -0.00666 -0.00353 -0.01013 -2.39033 D96 1.88908 -0.00011 -0.00535 -0.00478 -0.01009 1.87899 D97 1.09442 0.00008 0.00440 -0.00065 0.00372 1.09815 D98 -2.78913 0.00006 0.00336 0.00032 0.00366 -2.78546 D99 -0.78392 0.00004 0.00371 0.00078 0.00448 -0.77944 D100 -0.04515 -0.00001 -0.00054 -0.00258 -0.00311 -0.04827 D101 2.35448 -0.00003 -0.00157 -0.00162 -0.00317 2.35131 D102 -1.92350 -0.00005 -0.00123 -0.00116 -0.00235 -1.92586 D103 -0.53005 -0.00005 -0.00216 -0.00166 -0.00384 -0.53389 D104 1.42175 -0.00009 -0.00266 -0.00256 -0.00521 1.41653 D105 -2.65715 -0.00007 -0.00262 -0.00150 -0.00413 -2.66127 Item Value Threshold Converged? Maximum Force 0.000502 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.029710 0.000006 NO RMS Displacement 0.008261 0.000004 NO Predicted change in Energy=-1.945404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.151734 -0.595209 -0.034043 2 6 0 0.083883 -2.346171 0.390681 3 1 0 1.056190 -2.655535 0.778929 4 1 0 -0.677574 -2.508819 1.155830 5 1 0 -0.160572 -2.930922 -0.497927 6 6 0 -1.473177 -0.053452 -0.602539 7 1 0 -2.194382 -0.135554 0.212413 8 1 0 -1.418686 0.984407 -0.935363 9 1 0 -1.792477 -0.680850 -1.436871 10 6 0 1.320958 -0.373469 -1.392194 11 1 0 1.501336 0.687244 -1.568907 12 1 0 2.260709 -0.871099 -1.164379 13 1 0 0.883621 -0.817264 -2.289190 14 6 0 0.615679 0.337708 1.449800 15 1 0 1.538034 -0.113354 1.817293 16 1 0 -0.167638 0.133867 2.186973 17 6 0 0.791941 1.843150 1.222437 18 1 0 -0.178029 2.296765 0.997751 19 1 0 1.437354 2.016071 0.360559 20 6 0 1.417495 2.519956 2.440598 21 1 0 2.404858 2.100269 2.652610 22 1 0 1.541202 3.592091 2.265123 23 1 0 0.798382 2.393510 3.334232 24 7 0 3.728327 0.110301 0.719616 25 8 0 3.733128 2.324739 -0.348302 26 8 0 3.278931 -1.902276 2.054632 27 16 0 4.602704 1.213262 -0.030956 28 16 0 4.322557 -1.254825 1.287614 29 8 0 5.928893 1.453437 0.499186 30 8 0 5.681989 -1.222549 1.785104 31 9 0 4.889224 0.497263 -1.490733 32 9 0 4.431554 -2.176550 -0.077704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803015 0.000000 3 H 2.392469 1.091707 0.000000 4 H 2.401137 1.091662 1.780315 0.000000 5 H 2.401724 1.091474 1.785135 1.783360 0.000000 6 C 1.804723 2.944059 3.882910 3.123088 3.164445 7 H 2.403390 3.179481 4.151803 2.970375 3.529171 8 H 2.402870 3.887012 4.723663 4.138233 4.135699 9 H 2.399003 3.103863 4.113886 3.362526 2.933863 10 C 1.805776 2.932670 3.160965 3.878953 3.087914 11 H 2.412864 3.879531 4.109094 4.731454 4.123113 12 H 2.408641 3.054934 2.900263 4.086442 3.248019 13 H 2.381314 3.187294 3.580834 4.143290 2.960830 14 C 1.813110 2.933896 3.098971 3.140325 3.883316 15 H 2.362511 3.022458 2.788021 3.329371 4.022959 16 H 2.359335 3.072542 3.355758 2.882201 4.074514 17 C 2.816772 4.329385 4.528211 4.593860 5.163206 18 H 3.088179 4.689774 5.108469 4.834064 5.437468 19 H 2.937229 4.567488 4.705765 5.057669 5.269071 20 C 4.174955 5.446087 5.447696 5.597189 6.390406 21 H 4.422700 5.502189 5.286517 5.743295 6.466854 22 H 4.974964 6.395332 6.440252 6.585940 7.285615 23 H 4.549272 5.624908 5.664707 5.563876 6.629828 24 N 3.722602 4.407315 3.846256 5.144127 5.084780 25 O 4.631548 5.973315 5.765395 6.714164 6.542573 26 O 3.981250 3.629616 2.671216 4.102399 4.404980 27 S 4.804343 5.767763 5.310486 6.568386 6.330965 28 S 4.424663 4.467872 3.590251 5.156664 5.108415 29 O 6.152792 6.972298 6.380058 7.731499 7.569572 30 O 5.855474 5.877562 4.946095 6.518782 6.501253 31 F 5.075357 5.892040 5.457439 6.857847 6.183733 32 F 4.562829 4.376117 3.515156 5.266422 4.672610 6 7 8 9 10 6 C 0.000000 7 H 1.091340 0.000000 8 H 1.091281 1.781407 0.000000 9 H 1.091646 1.782979 1.778852 0.000000 10 C 2.921157 3.871560 3.091628 3.128890 0.000000 11 H 3.214067 4.184307 3.002700 3.569078 1.090355 12 H 3.863433 4.720637 4.127141 4.066788 1.087505 13 H 2.997115 4.024531 3.221721 2.811860 1.092163 14 C 2.954390 3.106694 3.200916 3.894810 3.013323 15 H 3.863492 4.062889 4.186215 4.690836 3.227319 16 H 3.085596 2.842388 3.469514 4.054148 3.909443 17 C 3.472521 3.722035 3.206308 4.485724 3.468364 18 H 3.124397 3.255551 2.645457 4.171333 3.884449 19 H 3.698875 4.223854 3.301622 4.575582 2.965736 20 C 4.923322 5.006216 4.668934 5.965220 4.803281 21 H 5.502152 5.666258 5.360801 6.486610 4.863605 22 H 5.531723 5.662469 5.079770 6.563247 5.399087 23 H 5.161955 5.009847 5.013024 6.239204 5.501669 24 N 5.369410 5.949469 5.476747 5.979602 3.238704 25 O 5.729402 6.442268 5.355587 6.383640 3.766776 26 O 5.749891 6.039225 6.272210 6.277074 4.248708 27 S 6.232785 6.933896 6.093231 6.816348 3.891085 28 S 6.213414 6.699203 6.551157 6.719071 4.119194 29 O 7.633817 8.282194 7.500989 8.241544 5.305466 30 O 7.633088 8.105069 7.917776 8.157341 5.462120 31 F 6.447660 7.312909 6.351021 6.784982 3.674290 32 F 6.296733 6.939226 6.704665 6.543929 3.828158 11 12 13 14 15 11 H 0.000000 12 H 1.780090 0.000000 13 H 1.778742 1.778895 0.000000 14 C 3.165304 3.316816 3.922474 0.000000 15 H 3.479749 3.160191 4.217458 1.090526 0.000000 16 H 4.147087 4.258919 4.695299 1.094788 1.762697 17 C 3.103379 3.901451 4.406556 1.532684 2.176791 18 H 3.463893 4.545064 4.650619 2.161533 3.070048 19 H 2.343654 3.367358 3.918620 2.162984 2.581988 20 C 4.409307 5.020570 5.813170 2.527211 2.708755 21 H 4.542488 4.839340 5.936965 2.784697 2.519775 22 H 4.810354 5.674438 6.373115 3.480281 3.732410 23 H 5.238918 5.747485 6.476050 2.794779 3.022012 24 N 3.244949 2.581955 4.243306 3.205224 2.460142 25 O 3.025254 3.612116 4.664646 4.110955 3.930971 26 O 4.795361 3.530175 5.077751 3.532175 2.507448 27 S 3.501496 3.333789 4.801483 4.342304 3.816823 28 S 4.459892 3.226567 4.981091 4.037748 3.055664 29 O 4.946445 4.650429 6.195635 5.511693 4.844779 30 O 5.689865 4.530798 6.307810 5.311716 4.289954 31 F 3.394111 2.981277 4.290731 5.189930 4.748301 32 F 4.360181 2.756381 4.396152 4.818263 4.027437 16 17 18 19 20 16 H 0.000000 17 C 2.184668 0.000000 18 H 2.468296 1.094117 0.000000 19 H 3.074814 1.090547 1.759052 0.000000 20 C 2.875829 1.527514 2.162711 2.140293 0.000000 21 H 3.271284 2.170946 3.073837 2.489308 1.093605 22 H 3.858181 2.169650 2.497971 2.474265 1.093421 23 H 2.712082 2.182342 2.534144 3.064878 1.094474 24 N 4.163201 3.446441 4.485265 3.001574 3.756083 25 O 5.142326 3.368936 4.136398 2.422466 3.630183 26 O 4.005276 4.572296 5.540714 4.649165 4.813527 27 S 5.370333 4.060748 5.008755 3.288956 4.238111 28 S 4.785308 4.697547 5.740478 4.458991 4.900788 29 O 6.462011 5.202235 6.185003 4.528764 5.025858 30 O 6.018264 5.798937 6.880792 5.525841 5.711560 31 F 6.263341 5.095138 5.925184 4.201127 5.621347 32 F 5.623109 5.576301 6.512710 5.170627 6.122381 21 22 23 24 25 21 H 0.000000 22 H 1.766800 0.000000 23 H 1.769567 1.769569 0.000000 24 N 3.073761 4.392604 4.542449 0.000000 25 O 3.289401 3.638779 4.709408 2.458497 0.000000 26 O 4.140284 5.766462 5.122918 2.456561 4.883446 27 S 3.580340 4.505952 5.214437 1.595123 1.446463 28 S 4.098468 5.673100 5.469809 1.593518 3.979564 29 O 4.180245 5.190781 5.936613 2.587488 2.509738 30 O 4.746922 6.368461 6.270989 2.593944 4.575230 31 F 5.090088 5.907086 6.603865 2.526473 2.445685 32 F 5.463816 6.864415 6.762152 2.521891 4.563181 26 27 28 29 30 26 O 0.000000 27 S 3.976006 0.000000 28 S 1.447986 2.812217 0.000000 29 O 4.550003 1.448278 3.246016 0.000000 30 O 2.511844 3.224298 1.447962 2.979169 0.000000 31 F 4.573887 1.650968 3.333187 2.440278 3.783826 32 F 2.439389 3.394451 1.650924 3.968833 2.437983 31 32 31 F 0.000000 32 F 3.058658 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.635400 -0.420270 -0.380924 2 6 0 -2.775151 -2.180002 -0.013937 3 1 0 -1.802989 -2.552787 0.314328 4 1 0 -3.506428 -2.331754 0.782260 5 1 0 -3.092645 -2.718207 -0.908838 6 6 0 -4.254893 0.224452 -0.848472 7 1 0 -4.939368 0.149186 -0.001801 8 1 0 -4.161722 1.269781 -1.147638 9 1 0 -4.646681 -0.354502 -1.686926 10 6 0 -1.522817 -0.208422 -1.787376 11 1 0 -1.295362 0.847505 -1.936224 12 1 0 -0.600798 -0.761497 -1.624110 13 1 0 -2.025656 -0.595790 -2.676150 14 6 0 -2.051933 0.432162 1.109140 15 1 0 -1.138082 -0.078719 1.414302 16 1 0 -2.808538 0.241451 1.877086 17 6 0 -1.807522 1.934019 0.925269 18 1 0 -2.761858 2.444593 0.765119 19 1 0 -1.196105 2.105532 0.038677 20 6 0 -1.089178 2.532430 2.133236 21 1 0 -0.116311 2.055297 2.281036 22 1 0 -0.917585 3.602607 1.988851 23 1 0 -1.670379 2.404782 3.051813 24 7 0 1.005596 0.073242 0.216867 25 8 0 1.075990 2.322556 -0.773003 26 8 0 0.515265 -1.961789 1.502524 27 16 0 1.899890 1.157126 -0.538017 28 16 0 1.553516 -1.340544 0.707065 29 8 0 3.260892 1.309457 -0.066872 30 8 0 2.935120 -1.396188 1.136792 31 9 0 2.077587 0.481955 -2.034100 32 9 0 1.547821 -2.215461 -0.692949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034843 0.2826628 0.2424667 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.6858363161 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.6143581459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.6381318613 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001939 0.001035 0.000813 Ang= 0.27 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17554683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 2403 940. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 6.06D-09 for 1415 1410. Iteration 2 A*A^-1 deviation from unit magnitude is 3.22D-15 for 393. Iteration 2 A*A^-1 deviation from orthogonality is 6.60D-15 for 2411 406. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 262. Iteration 2 A^-1*A deviation from orthogonality is 7.22D-16 for 2419 730. Error on total polarization charges = 0.04244 SCF Done: E(RB3LYP) = -1931.62387510 A.U. after 10 cycles NFock= 10 Conv=0.83D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.92 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000035231 -0.000085089 0.000136486 2 6 0.000005192 0.000194997 0.000137850 3 1 0.000177828 -0.000077984 0.000008690 4 1 -0.000051320 -0.000006929 -0.000047713 5 1 -0.000036991 -0.000000898 -0.000046940 6 6 0.000185050 -0.000130832 0.000255672 7 1 0.000001132 0.000046281 -0.000017505 8 1 0.000005082 0.000024295 -0.000092922 9 1 -0.000036878 0.000002665 -0.000003096 10 6 0.000173895 0.000144560 -0.000201604 11 1 -0.000028758 0.000016546 0.000036534 12 1 -0.000129622 -0.000154359 0.000324346 13 1 0.000056677 0.000043050 -0.000037312 14 6 0.000076766 0.000047412 -0.000560170 15 1 -0.000053935 0.000296557 0.000092646 16 1 -0.000006975 -0.000012350 0.000062760 17 6 0.000049388 -0.000020881 0.000035901 18 1 -0.000019860 0.000088810 0.000077604 19 1 -0.000320668 -0.000097861 -0.000129557 20 6 -0.000037841 -0.000143338 -0.000090111 21 1 0.000064812 0.000029923 -0.000010766 22 1 0.000022907 -0.000000136 0.000061052 23 1 -0.000014076 -0.000005749 0.000037087 24 7 0.000242521 -0.000639724 0.000207267 25 8 0.000258382 -0.000133818 0.000133832 26 8 0.000100103 -0.000084069 -0.000190111 27 16 -0.000279328 0.000168464 -0.000243165 28 16 -0.000848684 0.000591189 0.000122360 29 8 0.000210040 0.000041116 -0.000027212 30 8 0.000359851 -0.000124686 0.000134508 31 9 -0.000085337 0.000107225 0.000115116 32 9 -0.000004121 -0.000124387 -0.000281524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848684 RMS 0.000187491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384470 RMS 0.000084654 Search for a local minimum. Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -3.59D-05 DEPred=-1.95D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.9360D-01 3.3557D-01 Trust test= 1.85D+00 RLast= 1.12D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00203 0.00297 0.00394 0.00483 Eigenvalues --- 0.00655 0.00714 0.01011 0.01229 0.01490 Eigenvalues --- 0.02105 0.02505 0.02650 0.02961 0.03618 Eigenvalues --- 0.03829 0.04109 0.04182 0.04696 0.04877 Eigenvalues --- 0.04946 0.05190 0.05423 0.05477 0.05522 Eigenvalues --- 0.05609 0.06131 0.06148 0.06232 0.06409 Eigenvalues --- 0.06736 0.06911 0.07369 0.07444 0.08514 Eigenvalues --- 0.08705 0.09539 0.10023 0.10895 0.10960 Eigenvalues --- 0.11494 0.11791 0.12081 0.13253 0.13665 Eigenvalues --- 0.13946 0.14389 0.15654 0.15963 0.16018 Eigenvalues --- 0.16040 0.16061 0.16101 0.16420 0.16612 Eigenvalues --- 0.17715 0.18784 0.19034 0.20786 0.22242 Eigenvalues --- 0.24872 0.24913 0.25979 0.26265 0.29484 Eigenvalues --- 0.29955 0.30376 0.32819 0.33766 0.34126 Eigenvalues --- 0.34315 0.34382 0.34530 0.34613 0.34640 Eigenvalues --- 0.34671 0.34702 0.34708 0.34730 0.34807 Eigenvalues --- 0.34978 0.35902 0.36761 0.42639 0.47963 Eigenvalues --- 0.50443 0.82109 0.92376 1.00611 1.03905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.89104730D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08591 -2.49195 1.68001 -0.42052 0.14656 Iteration 1 RMS(Cart)= 0.00968607 RMS(Int)= 0.00011554 Iteration 2 RMS(Cart)= 0.00009133 RMS(Int)= 0.00005400 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40720 -0.00009 0.00049 -0.00020 0.00029 3.40750 R2 3.41043 -0.00021 0.00022 -0.00004 0.00018 3.41061 R3 3.41242 0.00004 0.00014 0.00004 0.00021 3.41263 R4 3.42628 -0.00025 0.00029 -0.00065 -0.00035 3.42593 R5 2.06303 0.00006 0.00016 -0.00015 -0.00003 2.06300 R6 2.06294 0.00000 -0.00003 -0.00003 -0.00006 2.06288 R7 2.06259 0.00005 -0.00007 0.00010 0.00003 2.06261 R8 5.04787 -0.00014 -0.00603 -0.00796 -0.01403 5.03384 R9 2.06233 -0.00002 -0.00001 -0.00004 -0.00005 2.06228 R10 2.06222 0.00004 -0.00001 0.00006 0.00004 2.06226 R11 2.06291 0.00002 0.00000 0.00006 0.00007 2.06298 R12 2.06047 0.00000 -0.00004 0.00000 -0.00004 2.06043 R13 2.05509 -0.00008 -0.00001 -0.00020 -0.00016 2.05492 R14 2.06389 -0.00001 -0.00015 0.00005 -0.00009 2.06380 R15 5.20880 -0.00013 -0.02765 -0.01253 -0.04014 5.16867 R16 2.06080 -0.00001 -0.00035 0.00024 -0.00016 2.06063 R17 2.06885 0.00005 -0.00024 0.00018 -0.00005 2.06880 R18 2.89635 -0.00018 0.00011 0.00034 0.00047 2.89683 R19 4.64899 -0.00005 -0.00903 -0.00368 -0.01296 4.63603 R20 4.73839 0.00007 0.00094 0.00201 0.00294 4.74133 R21 2.06758 0.00004 0.00009 -0.00013 -0.00004 2.06754 R22 2.06084 -0.00009 0.00011 0.00010 0.00033 2.06117 R23 2.88658 -0.00005 0.00006 0.00003 0.00009 2.88668 R24 4.57780 0.00010 0.02440 0.01154 0.03605 4.61384 R25 2.06661 0.00004 0.00003 -0.00014 -0.00011 2.06651 R26 2.06627 -0.00001 0.00002 -0.00001 0.00001 2.06627 R27 2.06826 0.00004 -0.00018 0.00028 0.00010 2.06836 R28 3.01434 0.00017 0.00131 -0.00020 0.00103 3.01537 R29 3.01131 -0.00036 0.00164 -0.00063 0.00107 3.01238 R30 2.73342 -0.00019 0.00033 -0.00024 0.00012 2.73354 R31 2.73630 -0.00023 0.00018 -0.00029 0.00001 2.73630 R32 2.73685 0.00019 -0.00052 0.00023 -0.00029 2.73656 R33 3.11988 -0.00017 0.00076 -0.00029 0.00047 3.12035 R34 2.73625 0.00038 -0.00075 0.00034 -0.00041 2.73585 R35 3.11979 0.00022 0.00098 0.00028 0.00124 3.12104 A1 1.90905 -0.00006 0.00002 -0.00026 -0.00027 1.90878 A2 1.89736 0.00001 0.00001 0.00049 0.00052 1.89787 A3 1.89287 0.00008 0.00114 0.00043 0.00157 1.89444 A4 1.88515 0.00009 -0.00141 0.00011 -0.00129 1.88386 A5 1.91105 -0.00005 -0.00109 -0.00037 -0.00142 1.90963 A6 1.96781 -0.00008 0.00132 -0.00041 0.00086 1.96867 A7 1.90229 0.00005 0.00008 0.00071 0.00080 1.90309 A8 1.91351 -0.00001 0.00015 0.00005 0.00020 1.91371 A9 1.91445 -0.00004 -0.00069 -0.00038 -0.00108 1.91337 A10 1.90683 0.00003 -0.00009 0.00033 0.00019 1.90702 A11 1.91473 -0.00001 0.00014 -0.00035 -0.00016 1.91456 A12 1.91196 -0.00001 0.00040 -0.00036 0.00005 1.91201 A13 2.55176 -0.00008 -0.00197 -0.00050 -0.00263 2.54912 A14 1.91473 0.00003 0.00090 0.00000 0.00091 1.91563 A15 1.91411 0.00001 -0.00016 -0.00021 -0.00037 1.91374 A16 1.90877 0.00002 -0.00101 0.00074 -0.00028 1.90850 A17 1.90953 -0.00001 -0.00007 -0.00015 -0.00022 1.90931 A18 1.91155 -0.00002 0.00047 -0.00010 0.00037 1.91192 A19 1.90509 -0.00004 -0.00013 -0.00029 -0.00042 1.90467 A20 1.92673 -0.00001 -0.00046 -0.00033 -0.00079 1.92594 A21 1.92386 -0.00020 0.00140 -0.00044 0.00096 1.92482 A22 1.88445 0.00013 -0.00083 0.00072 -0.00011 1.88435 A23 1.91362 0.00013 -0.00141 0.00048 -0.00092 1.91269 A24 1.90544 -0.00003 0.00033 -0.00020 0.00013 1.90557 A25 1.90936 -0.00001 0.00100 -0.00024 0.00076 1.91012 A26 2.94062 0.00029 0.00648 0.00247 0.00892 2.94954 A27 1.85396 0.00000 0.00191 0.00064 0.00247 1.85642 A28 1.84645 0.00003 -0.00034 -0.00015 -0.00047 1.84598 A29 1.99700 0.00004 0.00004 -0.00013 -0.00008 1.99692 A30 1.87679 -0.00007 0.00111 -0.00092 0.00028 1.87707 A31 1.93798 0.00004 -0.00276 0.00100 -0.00181 1.93617 A32 1.94449 -0.00004 0.00030 -0.00050 -0.00020 1.94429 A33 2.17130 0.00009 0.00459 0.00178 0.00657 2.17787 A34 2.72436 -0.00004 -0.01109 -0.00470 -0.01583 2.70853 A35 1.03440 -0.00008 0.00094 0.00016 0.00118 1.03558 A36 1.91318 0.00010 0.00020 -0.00017 0.00001 1.91320 A37 1.91882 -0.00001 0.00086 0.00002 0.00091 1.91973 A38 1.94335 -0.00019 -0.00090 -0.00019 -0.00109 1.94226 A39 1.87196 -0.00003 -0.00027 -0.00039 -0.00067 1.87130 A40 1.92104 0.00001 -0.00059 -0.00002 -0.00061 1.92043 A41 1.89404 0.00012 0.00072 0.00076 0.00147 1.89551 A42 2.51895 -0.00020 -0.02110 -0.00701 -0.02807 2.49088 A43 1.93297 0.00001 0.00112 -0.00079 0.00034 1.93330 A44 1.93136 0.00008 0.00023 0.00021 0.00045 1.93181 A45 1.94797 -0.00001 -0.00124 0.00062 -0.00062 1.94735 A46 1.88101 -0.00005 -0.00005 0.00001 -0.00004 1.88096 A47 1.88398 0.00000 -0.00014 0.00012 -0.00002 1.88396 A48 1.88422 -0.00004 0.00008 -0.00018 -0.00009 1.88412 A49 2.43540 -0.00024 -0.00138 -0.00135 -0.00290 2.43250 A50 1.66602 0.00004 0.00150 0.00082 0.00228 1.66830 A51 2.15996 0.00020 -0.00126 0.00039 -0.00069 2.15927 A52 1.99065 0.00015 0.00284 0.00145 0.00433 1.99498 A53 1.13543 0.00003 0.00530 0.00234 0.00768 1.14311 A54 2.06332 0.00002 0.01063 0.00283 0.01349 2.07681 A55 1.70243 -0.00005 -0.00182 -0.00142 -0.00338 1.69905 A56 1.88076 0.00005 -0.00074 0.00065 -0.00027 1.88049 A57 2.03127 0.00007 0.00091 -0.00028 0.00073 2.03200 A58 1.78371 0.00004 -0.00015 -0.00006 -0.00022 1.78349 A59 2.09830 -0.00007 0.00027 -0.00015 0.00015 2.09845 A60 1.81686 -0.00008 0.00012 -0.00049 -0.00029 1.81657 A61 1.80973 -0.00001 -0.00055 0.00025 -0.00031 1.80942 A62 1.87874 0.00009 -0.00090 0.00038 -0.00047 1.87827 A63 2.04146 0.00004 0.00056 0.00021 0.00073 2.04219 A64 1.78046 -0.00001 -0.00017 0.00008 -0.00014 1.78032 A65 2.09977 -0.00008 0.00056 -0.00040 0.00014 2.09991 A66 1.80906 -0.00003 -0.00031 -0.00048 -0.00080 1.80826 A67 1.80761 -0.00003 0.00012 0.00015 0.00032 1.80792 A68 1.58042 -0.00014 0.00012 0.00047 0.00052 1.58094 D1 -3.09445 0.00001 0.00003 -0.00037 -0.00027 -3.09472 D2 -1.00803 0.00007 0.00006 0.00050 0.00057 -1.00746 D3 1.09213 0.00002 0.00022 -0.00015 0.00008 1.09221 D4 1.13408 -0.00007 0.00171 -0.00064 0.00113 1.13521 D5 -3.06269 -0.00001 0.00175 0.00023 0.00198 -3.06071 D6 -0.96253 -0.00005 0.00191 -0.00042 0.00149 -0.96104 D7 -1.01117 -0.00003 -0.00061 -0.00070 -0.00122 -1.01239 D8 1.07524 0.00003 -0.00058 0.00016 -0.00038 1.07486 D9 -3.10778 -0.00002 -0.00042 -0.00049 -0.00086 -3.10865 D10 1.12150 0.00003 -0.00816 0.00093 -0.00723 1.11427 D11 -3.06398 0.00004 -0.00778 0.00063 -0.00716 -3.07114 D12 -0.97539 0.00002 -0.00867 0.00060 -0.00807 -0.98345 D13 -3.09939 0.00006 -0.00895 0.00144 -0.00750 -3.10688 D14 -1.00168 0.00008 -0.00857 0.00113 -0.00743 -1.00911 D15 1.08691 0.00005 -0.00946 0.00111 -0.00834 1.07857 D16 -0.95051 -0.00001 -0.00890 0.00078 -0.00813 -0.95864 D17 1.14720 0.00001 -0.00853 0.00047 -0.00807 1.13913 D18 -3.04740 -0.00002 -0.00941 0.00045 -0.00897 -3.05637 D19 -2.98810 0.00001 -0.00481 0.00020 -0.00461 -2.99271 D20 -0.87140 0.00003 -0.00595 0.00030 -0.00565 -0.87705 D21 1.21339 -0.00002 -0.00443 0.00020 -0.00424 1.20915 D22 1.22531 0.00002 -0.00404 0.00017 -0.00384 1.22146 D23 -2.94117 0.00004 -0.00519 0.00027 -0.00489 -2.94606 D24 -0.85638 -0.00001 -0.00367 0.00017 -0.00348 -0.85986 D25 -0.88865 0.00007 -0.00253 0.00081 -0.00172 -0.89037 D26 1.22806 0.00009 -0.00368 0.00091 -0.00276 1.22530 D27 -2.97034 0.00004 -0.00216 0.00081 -0.00135 -2.97169 D28 0.93934 -0.00003 0.01134 0.00245 0.01390 0.95325 D29 -1.05209 0.00004 0.00940 0.00327 0.01271 -1.03938 D30 3.08382 0.00005 0.00924 0.00410 0.01335 3.09717 D31 3.02136 -0.00007 0.01140 0.00218 0.01368 3.03504 D32 1.02992 -0.00001 0.00946 0.00301 0.01249 1.04241 D33 -1.11735 0.00001 0.00930 0.00383 0.01313 -1.10423 D34 -1.16269 -0.00005 0.00972 0.00181 0.01163 -1.15106 D35 3.12906 0.00002 0.00778 0.00263 0.01044 3.13950 D36 0.98178 0.00003 0.00762 0.00346 0.01108 0.99286 D37 0.49374 0.00001 -0.01617 -0.00309 -0.01926 0.47448 D38 -1.59682 -0.00002 -0.01635 -0.00378 -0.02010 -1.61692 D39 2.59017 -0.00002 -0.01688 -0.00333 -0.02018 2.56999 D40 0.04992 -0.00005 0.01553 0.00304 0.01851 0.06843 D41 -1.43546 0.00000 0.02025 0.00491 0.02510 -1.41035 D42 -0.20091 0.00002 0.00102 -0.00131 -0.00029 -0.20120 D43 1.92360 -0.00004 0.00043 -0.00169 -0.00126 1.92234 D44 -2.27050 -0.00001 0.00058 -0.00179 -0.00120 -2.27171 D45 -0.73027 -0.00006 0.00651 0.00261 0.00911 -0.72116 D46 1.25181 -0.00002 -0.00621 -0.00200 -0.00829 1.24353 D47 -0.33555 0.00002 -0.01129 -0.00305 -0.01427 -0.34982 D48 -3.06081 -0.00001 -0.00521 -0.00228 -0.00754 -3.06836 D49 1.63501 0.00002 -0.01029 -0.00334 -0.01352 1.62148 D50 -0.92943 -0.00009 -0.00581 -0.00288 -0.00872 -0.93814 D51 -2.51679 -0.00005 -0.01090 -0.00394 -0.01470 -2.53149 D52 1.18797 0.00006 0.00980 -0.00004 0.00982 1.19778 D53 -0.86568 0.00005 0.00950 0.00053 0.01008 -0.85560 D54 -2.96536 0.00002 0.00860 -0.00031 0.00834 -2.95702 D55 -2.99691 0.00012 0.01025 0.00145 0.01163 -2.98528 D56 1.23263 0.00011 0.00995 0.00202 0.01189 1.24452 D57 -0.86705 0.00008 0.00905 0.00117 0.01015 -0.85690 D58 -0.90540 0.00003 0.01000 0.00063 0.01064 -0.89477 D59 -2.95905 0.00002 0.00970 0.00120 0.01090 -2.94815 D60 1.22446 -0.00001 0.00879 0.00035 0.00916 1.23361 D61 0.69607 0.00002 0.01612 0.00559 0.02167 0.71774 D62 -2.68210 0.00006 0.01001 0.00501 0.01504 -2.66706 D63 -2.93638 -0.00005 0.00306 -0.00002 0.00301 -2.93337 D64 -0.03136 -0.00001 -0.00305 -0.00059 -0.00362 -0.03498 D65 -0.16361 0.00002 0.00443 0.00163 0.00599 -0.15762 D66 1.89022 0.00006 0.01656 0.00520 0.02168 1.91189 D67 -2.01917 -0.00003 -0.00877 -0.00292 -0.01170 -2.03087 D68 0.03466 0.00001 0.00337 0.00064 0.00399 0.03865 D69 -1.57172 0.00008 -0.00068 0.00403 0.00333 -1.56839 D70 2.63240 -0.00001 -0.00124 0.00446 0.00320 2.63559 D71 0.55755 -0.00008 -0.00078 0.00429 0.00349 0.56104 D72 1.05335 0.00000 -0.00432 0.00218 -0.00213 1.05122 D73 3.13822 -0.00001 -0.00351 0.00182 -0.00168 3.13654 D74 -1.04620 -0.00001 -0.00407 0.00215 -0.00191 -1.04812 D75 -3.10453 0.00001 -0.00507 0.00181 -0.00326 -3.10779 D76 -1.01966 0.00000 -0.00426 0.00145 -0.00281 -1.02247 D77 1.07910 0.00000 -0.00483 0.00178 -0.00304 1.07606 D78 -1.06088 0.00005 -0.00531 0.00177 -0.00355 -1.06443 D79 1.02399 0.00004 -0.00450 0.00141 -0.00310 1.02089 D80 3.12275 0.00004 -0.00506 0.00174 -0.00333 3.11942 D81 1.03784 -0.00002 0.00895 0.00219 0.01115 1.04899 D82 -0.24502 0.00003 -0.00359 -0.00002 -0.00353 -0.24854 D83 2.17217 0.00005 -0.00305 0.00018 -0.00283 2.16934 D84 -2.15310 0.00009 -0.00341 0.00032 -0.00302 -2.15612 D85 -3.10217 0.00003 0.00353 0.00074 0.00432 -3.09785 D86 -0.68498 0.00004 0.00407 0.00093 0.00501 -0.67997 D87 1.27293 0.00008 0.00371 0.00108 0.00482 1.27775 D88 0.04899 0.00002 0.00478 0.00096 0.00573 0.05472 D89 -2.37896 0.00000 0.00435 0.00092 0.00525 -2.37371 D90 1.94646 0.00002 0.00407 0.00059 0.00464 1.95110 D91 3.00662 -0.00002 -0.00007 0.00017 0.00004 3.00666 D92 0.57866 -0.00004 -0.00050 0.00013 -0.00043 0.57823 D93 -1.37910 -0.00002 -0.00078 -0.00020 -0.00104 -1.38015 D94 -0.00617 -0.00006 -0.00991 -0.00462 -0.01444 -0.02061 D95 -2.39033 -0.00014 -0.01077 -0.00478 -0.01545 -2.40578 D96 1.87899 -0.00003 -0.01030 -0.00465 -0.01491 1.86408 D97 1.09815 -0.00001 -0.00054 0.00077 0.00017 1.09832 D98 -2.78546 0.00007 -0.00012 0.00112 0.00094 -2.78452 D99 -0.77944 -0.00003 0.00010 0.00074 0.00082 -0.77863 D100 -0.04827 -0.00002 -0.00460 -0.00088 -0.00542 -0.05369 D101 2.35131 0.00006 -0.00418 -0.00052 -0.00465 2.34666 D102 -1.92586 -0.00004 -0.00397 -0.00090 -0.00478 -1.93063 D103 -0.53389 -0.00008 -0.00564 -0.00192 -0.00764 -0.54153 D104 1.41653 0.00001 -0.00678 -0.00163 -0.00845 1.40808 D105 -2.66127 -0.00011 -0.00623 -0.00224 -0.00852 -2.66979 Item Value Threshold Converged? Maximum Force 0.000384 0.000002 NO RMS Force 0.000085 0.000001 NO Maximum Displacement 0.041536 0.000006 NO RMS Displacement 0.009692 0.000004 NO Predicted change in Energy=-1.449110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.154376 -0.598576 -0.031159 2 6 0 0.077205 -2.348529 0.396780 3 1 0 1.046879 -2.662637 0.787754 4 1 0 -0.687144 -2.506390 1.160002 5 1 0 -0.167900 -2.932848 -0.491950 6 6 0 -1.466866 -0.050631 -0.604473 7 1 0 -2.192578 -0.134461 0.206255 8 1 0 -1.408202 0.988604 -0.932333 9 1 0 -1.783182 -0.673179 -1.443609 10 6 0 1.325956 -0.384375 -1.388639 11 1 0 1.507405 0.675489 -1.569174 12 1 0 2.265410 -0.880939 -1.157703 13 1 0 0.889135 -0.831289 -2.284278 14 6 0 0.617530 0.337471 1.450732 15 1 0 1.544576 -0.105135 1.816443 16 1 0 -0.162182 0.128612 2.190279 17 6 0 0.782731 1.844289 1.222482 18 1 0 -0.192545 2.292931 1.011287 19 1 0 1.415373 2.022455 0.352024 20 6 0 1.419157 2.522191 2.434449 21 1 0 2.410184 2.105969 2.635630 22 1 0 1.537048 3.595031 2.259249 23 1 0 0.809837 2.392274 3.334359 24 7 0 3.727735 0.112572 0.718709 25 8 0 3.738789 2.336827 -0.329174 26 8 0 3.274384 -1.908830 2.039069 27 16 0 4.605381 1.219890 -0.022732 28 16 0 4.320305 -1.257231 1.278714 29 8 0 5.933073 1.451102 0.507218 30 8 0 5.678705 -1.230296 1.778710 31 9 0 4.887729 0.516206 -1.489574 32 9 0 4.429844 -2.170426 -0.093072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803170 0.000000 3 H 2.393225 1.091692 0.000000 4 H 2.401411 1.091630 1.780398 0.000000 5 H 2.401044 1.091488 1.785033 1.783375 0.000000 6 C 1.804816 2.943977 3.883270 3.122834 3.163407 7 H 2.404155 3.176525 4.150168 2.966818 3.523887 8 H 2.402688 3.887086 4.724160 4.136759 4.136432 9 H 2.398898 3.107228 4.116572 3.367603 2.936136 10 C 1.805888 2.933429 3.163076 3.879574 3.087130 11 H 2.412347 3.880095 4.112211 4.731681 4.121547 12 H 2.409417 3.059163 2.905868 4.090406 3.251853 13 H 2.381296 3.185800 3.579958 4.141701 2.957416 14 C 1.812925 2.935535 3.102343 3.142331 3.884057 15 H 2.364270 3.033387 2.801199 3.343279 4.032023 16 H 2.358771 3.067600 3.349623 2.877549 4.070248 17 C 2.816742 4.331198 4.535542 4.592694 5.163720 18 H 3.093196 4.689727 5.113100 4.827031 5.437747 19 H 2.933726 4.571455 4.719717 5.058047 5.270111 20 C 4.173497 5.447646 5.452764 5.598869 6.390618 21 H 4.417578 5.504343 5.292716 5.748458 6.466679 22 H 4.974344 6.397331 6.447012 6.586555 7.286229 23 H 4.549893 5.625063 5.665113 5.564682 6.629746 24 N 3.719802 4.414411 3.859215 5.152170 5.090799 25 O 4.642566 5.990557 5.786929 6.727799 6.561873 26 O 3.966996 3.621105 2.663793 4.101651 4.393630 27 S 4.808153 5.780484 5.328587 6.579882 6.344257 28 S 4.416396 4.469076 3.596043 5.162271 5.107536 29 O 6.155028 6.981447 6.393469 7.740488 7.578867 30 O 5.847470 5.876817 4.948475 6.521905 6.499028 31 F 5.076844 5.908146 5.481186 6.872813 6.200855 32 F 4.555674 4.383736 3.530238 5.278886 4.677567 6 7 8 9 10 6 C 0.000000 7 H 1.091314 0.000000 8 H 1.091304 1.781265 0.000000 9 H 1.091682 1.783219 1.778633 0.000000 10 C 2.919958 3.871205 3.093365 3.123006 0.000000 11 H 3.210014 4.183066 3.000729 3.558460 1.090334 12 H 3.863335 4.721362 4.128124 4.063988 1.087419 13 H 2.996984 4.023093 3.227619 2.805887 1.092114 14 C 2.952829 3.109365 3.194771 3.893846 3.014126 15 H 3.864271 4.069384 4.179825 4.693036 3.224642 16 H 3.089494 2.850977 3.470282 4.059021 3.909778 17 C 3.462539 3.714921 3.189924 4.475443 3.475628 18 H 3.118791 3.246605 2.637565 4.165866 3.903006 19 H 3.676939 4.206049 3.269709 4.552086 2.971655 20 C 4.917681 5.006723 4.656293 5.958581 4.803417 21 H 5.493697 5.666287 5.344056 6.476740 4.855111 22 H 5.524062 5.659859 5.064993 6.553830 5.402529 23 H 5.163871 5.018358 5.009456 6.240971 5.502987 24 N 5.362958 5.947582 5.465457 5.971869 3.233637 25 O 5.733637 6.447873 5.354720 6.387039 3.788030 26 O 5.737653 6.032848 6.257073 6.263772 4.227235 27 S 6.230958 6.935341 6.086382 6.812953 3.897948 28 S 6.204323 6.695403 6.538218 6.708555 4.103995 29 O 7.632180 8.284371 7.495368 8.237651 5.309311 30 O 7.624326 8.101269 7.905537 8.146991 5.449229 31 F 6.440931 7.309580 6.338173 6.776268 3.675250 32 F 6.286990 6.934783 6.690785 6.532028 3.808227 11 12 13 14 15 11 H 0.000000 12 H 1.779424 0.000000 13 H 1.778767 1.779260 0.000000 14 C 3.166381 3.317223 3.923018 0.000000 15 H 3.474645 3.157058 4.215781 1.090440 0.000000 16 H 4.149709 4.256921 4.695566 1.094761 1.762786 17 C 3.112007 3.910305 4.412188 1.532934 2.175650 18 H 3.487797 4.562840 4.668140 2.161748 3.068646 19 H 2.348146 3.381055 3.920570 2.163997 2.586089 20 C 4.409885 5.020059 5.813186 2.526520 2.701944 21 H 4.532290 4.830316 5.928454 2.783015 2.511837 22 H 4.814709 5.678061 6.376185 3.480073 3.726575 23 H 5.242002 5.745541 6.478173 2.794145 3.013464 24 N 3.237460 2.578057 4.238684 3.203094 2.453283 25 O 3.045770 3.634739 4.688274 4.111903 3.921915 26 O 4.777063 3.506271 5.053893 3.528581 2.509006 27 S 3.505041 3.343218 4.809616 4.341972 3.808777 28 S 4.445028 3.209411 4.964802 4.035245 3.053055 29 O 4.949699 4.654260 6.200247 5.512295 4.836822 30 O 5.678035 4.516099 6.293413 5.308574 4.284674 31 F 3.385011 2.989768 4.293722 5.187673 4.742624 32 F 4.338059 2.735140 4.373933 4.817325 4.029446 16 17 18 19 20 16 H 0.000000 17 C 2.184729 0.000000 18 H 2.464797 1.094097 0.000000 19 H 3.074817 1.090723 1.758746 0.000000 20 C 2.879144 1.527564 2.162298 2.141551 0.000000 21 H 3.274957 2.171190 3.073702 2.492284 1.093549 22 H 3.861114 2.170018 2.498873 2.474936 1.093426 23 H 2.716230 2.181983 2.532055 3.065577 1.094527 24 N 4.158993 3.453357 4.495349 3.021444 3.752274 25 O 5.142123 3.374686 4.153811 2.441541 3.612847 26 O 3.998001 4.578323 5.543530 4.664444 4.819972 27 S 5.368236 4.068548 5.024013 3.310695 4.229155 28 S 4.779560 4.704998 5.748128 4.478137 4.902694 29 O 6.460171 5.214616 6.203705 4.556330 5.023633 30 O 6.010988 5.808013 6.890112 5.549037 5.714446 31 F 6.260443 5.096083 5.934665 4.209219 5.608291 32 F 5.620139 5.581222 6.519788 5.183183 6.121539 21 22 23 24 25 21 H 0.000000 22 H 1.766730 0.000000 23 H 1.769550 1.769554 0.000000 24 N 3.063357 4.393165 4.533519 0.000000 25 O 3.257076 3.623627 4.690769 2.458758 0.000000 26 O 4.149859 5.775751 5.123598 2.456612 4.883630 27 S 3.559623 4.501489 5.201029 1.595667 1.446526 28 S 4.098889 5.679120 5.465157 1.594084 3.980039 29 O 4.167701 5.195294 5.926726 2.588419 2.509769 30 O 4.748494 6.377148 6.264897 2.594837 4.575020 31 F 5.067828 5.895753 6.589323 2.526860 2.445660 32 F 5.460072 6.866016 6.757955 2.522701 4.566030 26 27 28 29 30 26 O 0.000000 27 S 3.976363 0.000000 28 S 1.447989 2.812678 0.000000 29 O 4.550203 1.448127 3.245196 0.000000 30 O 2.511763 3.225000 1.447747 2.978471 0.000000 31 F 4.575479 1.651217 3.336236 2.440073 3.789141 32 F 2.439169 3.395585 1.651581 3.966801 2.438660 31 32 31 F 0.000000 32 F 3.062331 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.633772 -0.419647 -0.378518 2 6 0 -2.787613 -2.175905 0.000050 3 1 0 -1.819500 -2.554448 0.333599 4 1 0 -3.522713 -2.317090 0.794626 5 1 0 -3.106363 -2.716869 -0.892756 6 6 0 -4.247353 0.233366 -0.855270 7 1 0 -4.937573 0.162430 -0.012934 8 1 0 -4.146667 1.278056 -1.154315 9 1 0 -4.636908 -0.343525 -1.696229 10 6 0 -1.517409 -0.224833 -1.784581 11 1 0 -1.286176 0.829019 -1.941923 12 1 0 -0.597099 -0.778623 -1.614798 13 1 0 -2.020074 -0.618097 -2.670800 14 6 0 -2.050085 0.441248 1.106362 15 1 0 -1.132804 -0.062415 1.412921 16 1 0 -2.804451 0.250765 1.876525 17 6 0 -1.812519 1.943596 0.915570 18 1 0 -2.770284 2.450849 0.765809 19 1 0 -1.212706 2.115648 0.020976 20 6 0 -1.083058 2.546309 2.114768 21 1 0 -0.108258 2.070889 2.254733 22 1 0 -0.914244 3.616366 1.966246 23 1 0 -1.655548 2.420191 3.039073 24 7 0 1.004893 0.072854 0.216865 25 8 0 1.089872 2.326246 -0.763183 26 8 0 0.502884 -1.963106 1.496629 27 16 0 1.906670 1.154787 -0.533050 28 16 0 1.546325 -1.344448 0.705955 29 8 0 3.268643 1.296633 -0.061902 30 8 0 2.926185 -1.407154 1.139576 31 9 0 2.080102 0.485081 -2.032361 32 9 0 1.540269 -2.217023 -0.696292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034886 0.2830706 0.2422523 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.7342036018 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.6627018402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.6864488744 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000865 0.000518 0.001262 Ang= 0.19 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17569200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 2391 763. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-13 for 1207 1174. Error on total polarization charges = 0.04241 SCF Done: E(RB3LYP) = -1931.62389900 A.U. after 10 cycles NFock= 10 Conv=0.61D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.90 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000100188 -0.000068823 0.000066103 2 6 0.000054799 0.000178394 0.000146830 3 1 0.000175911 -0.000008993 -0.000039968 4 1 -0.000046038 -0.000000032 -0.000041113 5 1 -0.000040614 -0.000018085 -0.000036795 6 6 0.000167342 -0.000147813 0.000166542 7 1 0.000007684 0.000059744 0.000023352 8 1 0.000019574 0.000007326 -0.000098955 9 1 -0.000070017 -0.000018138 0.000045948 10 6 0.000209856 0.000234579 -0.000076021 11 1 -0.000055209 0.000017263 0.000023631 12 1 -0.000196363 -0.000196320 0.000239842 13 1 0.000061524 0.000043303 -0.000056601 14 6 0.000118204 0.000166651 -0.000514187 15 1 -0.000131464 0.000095720 0.000009510 16 1 -0.000000677 0.000001394 0.000096892 17 6 -0.000040580 -0.000002497 0.000060076 18 1 -0.000030325 0.000034992 0.000002243 19 1 -0.000173302 -0.000069923 -0.000042567 20 6 -0.000032515 -0.000107042 -0.000066084 21 1 0.000049707 0.000016865 0.000002127 22 1 0.000006873 -0.000009843 0.000047257 23 1 -0.000001968 -0.000007377 0.000014859 24 7 0.000680308 -0.000674239 0.000299914 25 8 0.000276528 -0.000150650 0.000163930 26 8 0.000154891 -0.000058918 -0.000119620 27 16 -0.000677341 0.000066272 -0.000477398 28 16 -0.001197145 0.000579305 -0.000134022 29 8 0.000330961 0.000022535 0.000086947 30 8 0.000529161 -0.000067180 0.000160450 31 9 -0.000114595 0.000102166 0.000206617 32 9 0.000065017 -0.000020634 -0.000159736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197145 RMS 0.000229416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577323 RMS 0.000093598 Search for a local minimum. Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.39D-05 DEPred=-1.45D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.9360D-01 3.5035D-01 Trust test= 1.65D+00 RLast= 1.17D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00209 0.00296 0.00394 0.00500 Eigenvalues --- 0.00623 0.00714 0.01044 0.01208 0.01487 Eigenvalues --- 0.02106 0.02507 0.02510 0.02975 0.03630 Eigenvalues --- 0.03832 0.04086 0.04195 0.04617 0.04857 Eigenvalues --- 0.04947 0.05204 0.05432 0.05481 0.05527 Eigenvalues --- 0.05644 0.06108 0.06130 0.06228 0.06406 Eigenvalues --- 0.06726 0.06905 0.07369 0.07438 0.08488 Eigenvalues --- 0.08662 0.09492 0.10028 0.10870 0.10967 Eigenvalues --- 0.11473 0.11735 0.12057 0.13333 0.13671 Eigenvalues --- 0.13817 0.14324 0.15440 0.15945 0.16019 Eigenvalues --- 0.16038 0.16061 0.16097 0.16379 0.16552 Eigenvalues --- 0.17738 0.18603 0.19050 0.20886 0.22346 Eigenvalues --- 0.24872 0.24908 0.25930 0.26112 0.29427 Eigenvalues --- 0.29659 0.30508 0.32761 0.33816 0.34120 Eigenvalues --- 0.34307 0.34362 0.34550 0.34600 0.34642 Eigenvalues --- 0.34671 0.34704 0.34710 0.34725 0.34773 Eigenvalues --- 0.34940 0.36098 0.36799 0.42690 0.47488 Eigenvalues --- 0.51462 0.81987 0.92365 1.00672 1.05100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.56454741D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27777 -2.29988 2.00840 -1.44868 0.46239 Iteration 1 RMS(Cart)= 0.00607495 RMS(Int)= 0.00008725 Iteration 2 RMS(Cart)= 0.00003924 RMS(Int)= 0.00007022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40750 -0.00010 -0.00028 -0.00005 -0.00033 3.40717 R2 3.41061 -0.00019 -0.00053 -0.00005 -0.00058 3.41003 R3 3.41263 0.00000 0.00012 -0.00024 -0.00016 3.41247 R4 3.42593 -0.00021 -0.00131 0.00001 -0.00128 3.42465 R5 2.06300 0.00004 0.00002 -0.00003 -0.00001 2.06299 R6 2.06288 0.00000 -0.00004 0.00000 -0.00005 2.06283 R7 2.06261 0.00005 0.00018 0.00004 0.00022 2.06283 R8 5.03384 -0.00014 -0.01183 -0.00127 -0.01310 5.02074 R9 2.06228 0.00001 -0.00008 0.00012 0.00004 2.06232 R10 2.06226 0.00003 0.00015 -0.00001 0.00013 2.06240 R11 2.06298 0.00000 0.00013 -0.00012 0.00002 2.06299 R12 2.06043 0.00000 -0.00006 -0.00006 -0.00013 2.06031 R13 2.05492 -0.00009 -0.00024 0.00004 -0.00025 2.05468 R14 2.06380 0.00000 0.00000 -0.00003 -0.00004 2.06376 R15 5.16867 -0.00008 -0.01916 0.00030 -0.01890 5.14977 R16 2.06063 0.00004 -0.00007 0.00004 0.00007 2.06070 R17 2.06880 0.00007 0.00023 0.00000 0.00023 2.06903 R18 2.89683 -0.00019 -0.00002 -0.00013 -0.00007 2.89676 R19 4.63603 -0.00001 -0.00330 0.00059 -0.00249 4.63354 R20 4.74133 0.00005 0.00465 0.00353 0.00821 4.74955 R21 2.06754 0.00004 -0.00008 0.00016 0.00008 2.06762 R22 2.06117 -0.00008 0.00025 -0.00018 0.00002 2.06118 R23 2.88668 -0.00005 0.00020 -0.00026 -0.00006 2.88662 R24 4.61384 0.00007 0.02082 0.00666 0.02743 4.64127 R25 2.06651 0.00003 -0.00006 0.00008 0.00001 2.06652 R26 2.06627 -0.00002 0.00003 -0.00007 -0.00004 2.06624 R27 2.06836 0.00001 0.00032 -0.00029 0.00002 2.06838 R28 3.01537 -0.00007 0.00041 -0.00006 0.00033 3.01570 R29 3.01238 -0.00058 -0.00086 -0.00036 -0.00132 3.01106 R30 2.73354 -0.00023 -0.00024 -0.00002 -0.00035 2.73319 R31 2.73630 -0.00023 -0.00027 -0.00001 -0.00043 2.73588 R32 2.73656 0.00034 0.00021 0.00001 0.00022 2.73678 R33 3.12035 -0.00025 -0.00042 -0.00019 -0.00061 3.11974 R34 2.73585 0.00055 0.00043 0.00001 0.00044 2.73629 R35 3.12104 0.00008 0.00135 0.00014 0.00151 3.12254 A1 1.90878 -0.00006 -0.00052 -0.00010 -0.00060 1.90818 A2 1.89787 0.00003 0.00083 -0.00008 0.00072 1.89860 A3 1.89444 0.00005 0.00049 0.00004 0.00054 1.89498 A4 1.88386 0.00009 0.00036 0.00051 0.00086 1.88472 A5 1.90963 -0.00002 -0.00090 -0.00029 -0.00124 1.90839 A6 1.96867 -0.00009 -0.00027 -0.00008 -0.00030 1.96837 A7 1.90309 0.00005 0.00143 0.00014 0.00159 1.90469 A8 1.91371 -0.00001 -0.00001 -0.00003 -0.00005 1.91366 A9 1.91337 -0.00003 -0.00097 -0.00010 -0.00106 1.91231 A10 1.90702 0.00002 0.00060 0.00015 0.00078 1.90781 A11 1.91456 -0.00002 -0.00042 -0.00018 -0.00065 1.91392 A12 1.91201 -0.00001 -0.00063 0.00003 -0.00060 1.91141 A13 2.54912 -0.00004 -0.00104 -0.00020 -0.00108 2.54805 A14 1.91563 -0.00001 0.00054 -0.00018 0.00037 1.91600 A15 1.91374 0.00000 -0.00003 -0.00008 -0.00012 1.91363 A16 1.90850 0.00006 0.00048 0.00007 0.00055 1.90905 A17 1.90931 0.00001 -0.00008 0.00002 -0.00005 1.90925 A18 1.91192 -0.00003 -0.00015 -0.00005 -0.00020 1.91172 A19 1.90467 -0.00003 -0.00077 0.00021 -0.00055 1.90412 A20 1.92594 -0.00003 -0.00071 -0.00017 -0.00087 1.92507 A21 1.92482 -0.00018 -0.00132 -0.00064 -0.00197 1.92285 A22 1.88435 0.00014 0.00124 0.00026 0.00150 1.88584 A23 1.91269 0.00014 0.00065 -0.00013 0.00052 1.91321 A24 1.90557 -0.00004 0.00001 0.00018 0.00019 1.90576 A25 1.91012 -0.00003 0.00015 0.00052 0.00068 1.91080 A26 2.94954 0.00026 0.00351 0.00324 0.00680 2.95634 A27 1.85642 -0.00002 0.00118 -0.00010 0.00109 1.85752 A28 1.84598 0.00003 -0.00081 0.00010 -0.00071 1.84527 A29 1.99692 0.00003 0.00246 0.00003 0.00250 1.99942 A30 1.87707 -0.00007 -0.00144 -0.00034 -0.00187 1.87520 A31 1.93617 0.00006 -0.00056 0.00063 0.00023 1.93640 A32 1.94429 -0.00004 -0.00097 -0.00036 -0.00144 1.94286 A33 2.17787 0.00011 0.00255 0.00181 0.00412 2.18199 A34 2.70853 0.00000 -0.00743 -0.00147 -0.00879 2.69974 A35 1.03558 -0.00012 -0.00018 -0.00060 -0.00088 1.03469 A36 1.91320 0.00008 0.00055 -0.00053 -0.00008 1.91311 A37 1.91973 -0.00005 0.00050 0.00053 0.00132 1.92105 A38 1.94226 -0.00014 -0.00234 0.00008 -0.00231 1.93995 A39 1.87130 -0.00001 0.00006 -0.00045 -0.00044 1.87086 A40 1.92043 0.00002 -0.00088 0.00074 -0.00008 1.92035 A41 1.89551 0.00010 0.00222 -0.00039 0.00169 1.89719 A42 2.49088 -0.00015 -0.00799 -0.00488 -0.01290 2.47798 A43 1.93330 0.00002 -0.00007 0.00061 0.00054 1.93384 A44 1.93181 0.00005 0.00123 -0.00006 0.00117 1.93297 A45 1.94735 -0.00001 -0.00038 -0.00088 -0.00126 1.94609 A46 1.88096 -0.00004 -0.00012 0.00012 0.00000 1.88097 A47 1.88396 0.00000 -0.00016 0.00006 -0.00010 1.88386 A48 1.88412 -0.00002 -0.00054 0.00018 -0.00036 1.88376 A49 2.43250 -0.00028 -0.00235 -0.00131 -0.00348 2.42902 A50 1.66830 0.00006 0.00132 0.00087 0.00225 1.67055 A51 2.15927 0.00022 0.00064 0.00044 0.00086 2.16013 A52 1.99498 0.00010 0.00264 0.00172 0.00451 1.99948 A53 1.14311 0.00000 0.00345 0.00042 0.00381 1.14692 A54 2.07681 -0.00002 0.00246 0.00232 0.00476 2.08157 A55 1.69905 -0.00005 -0.00184 -0.00032 -0.00202 1.69703 A56 1.88049 0.00014 0.00040 -0.00001 0.00052 1.88100 A57 2.03200 -0.00006 0.00016 -0.00023 -0.00010 2.03190 A58 1.78349 -0.00004 -0.00035 -0.00040 -0.00079 1.78270 A59 2.09845 -0.00006 0.00003 0.00006 0.00007 2.09852 A60 1.81657 -0.00002 -0.00055 0.00045 -0.00017 1.81641 A61 1.80942 0.00004 0.00008 0.00016 0.00024 1.80966 A62 1.87827 0.00011 0.00058 -0.00002 0.00051 1.87877 A63 2.04219 -0.00001 0.00049 -0.00034 0.00019 2.04238 A64 1.78032 -0.00004 -0.00010 -0.00014 -0.00023 1.78009 A65 2.09991 -0.00006 -0.00040 0.00019 -0.00020 2.09971 A66 1.80826 0.00003 -0.00069 0.00063 -0.00004 1.80823 A67 1.80792 -0.00004 -0.00007 -0.00025 -0.00037 1.80755 A68 1.58094 -0.00012 0.00023 -0.00085 -0.00055 1.58039 D1 -3.09472 0.00001 0.00034 -0.00109 -0.00079 -3.09551 D2 -1.00746 0.00006 0.00195 -0.00084 0.00110 -1.00636 D3 1.09221 0.00002 0.00056 -0.00088 -0.00033 1.09188 D4 1.13521 -0.00007 -0.00026 -0.00160 -0.00190 1.13331 D5 -3.06071 -0.00002 0.00134 -0.00135 -0.00001 -3.06072 D6 -0.96104 -0.00007 -0.00005 -0.00140 -0.00144 -0.96248 D7 -1.01239 -0.00001 -0.00075 -0.00147 -0.00232 -1.01471 D8 1.07486 0.00004 0.00085 -0.00123 -0.00043 1.07444 D9 -3.10865 0.00000 -0.00054 -0.00127 -0.00186 -3.11051 D10 1.11427 0.00004 0.00289 0.00369 0.00658 1.12085 D11 -3.07114 0.00004 0.00311 0.00356 0.00667 -3.06447 D12 -0.98345 0.00004 0.00244 0.00381 0.00626 -0.97719 D13 -3.10688 0.00009 0.00379 0.00383 0.00761 -3.09928 D14 -1.00911 0.00009 0.00401 0.00370 0.00770 -1.00141 D15 1.07857 0.00009 0.00335 0.00396 0.00729 1.08586 D16 -0.95864 0.00002 0.00313 0.00387 0.00702 -0.95162 D17 1.13913 0.00002 0.00335 0.00374 0.00711 1.14624 D18 -3.05637 0.00002 0.00269 0.00400 0.00670 -3.04967 D19 -2.99271 0.00001 0.00250 -0.00033 0.00217 -2.99055 D20 -0.87705 0.00005 0.00198 -0.00102 0.00095 -0.87610 D21 1.20915 -0.00001 0.00214 -0.00060 0.00154 1.21069 D22 1.22146 0.00002 0.00246 -0.00045 0.00200 1.22346 D23 -2.94606 0.00006 0.00194 -0.00115 0.00078 -2.94528 D24 -0.85986 0.00000 0.00210 -0.00072 0.00137 -0.85850 D25 -0.89037 0.00004 0.00352 -0.00038 0.00315 -0.88721 D26 1.22530 0.00008 0.00299 -0.00108 0.00194 1.22723 D27 -2.97169 0.00002 0.00316 -0.00065 0.00252 -2.96917 D28 0.95325 -0.00005 0.00393 0.00122 0.00503 0.95828 D29 -1.03938 0.00002 0.00540 0.00161 0.00698 -1.03240 D30 3.09717 0.00003 0.00565 0.00197 0.00774 3.10491 D31 3.03504 -0.00010 0.00307 0.00096 0.00390 3.03894 D32 1.04241 -0.00003 0.00454 0.00134 0.00586 1.04827 D33 -1.10423 -0.00003 0.00479 0.00171 0.00661 -1.09762 D34 -1.15106 -0.00007 0.00272 0.00135 0.00394 -1.14712 D35 3.13950 0.00000 0.00419 0.00173 0.00589 -3.13780 D36 0.99286 0.00001 0.00444 0.00210 0.00665 0.99951 D37 0.47448 0.00002 -0.00533 0.00084 -0.00450 0.46998 D38 -1.61692 -0.00001 -0.00655 0.00071 -0.00587 -1.62279 D39 2.56999 0.00001 -0.00588 0.00069 -0.00522 2.56478 D40 0.06843 -0.00005 0.00518 -0.00043 0.00478 0.07321 D41 -1.41035 0.00001 0.00650 0.00090 0.00743 -1.40292 D42 -0.20120 0.00002 -0.00286 -0.00137 -0.00424 -0.20544 D43 1.92234 -0.00004 -0.00417 -0.00208 -0.00626 1.91608 D44 -2.27171 -0.00002 -0.00367 -0.00163 -0.00530 -2.27700 D45 -0.72116 -0.00004 0.00252 0.00433 0.00684 -0.71432 D46 1.24353 -0.00002 -0.00577 0.00005 -0.00569 1.23784 D47 -0.34982 0.00003 -0.00445 -0.00131 -0.00583 -0.35565 D48 -3.06836 -0.00003 -0.00678 -0.00004 -0.00684 -3.07519 D49 1.62148 0.00002 -0.00546 -0.00140 -0.00698 1.61451 D50 -0.93814 -0.00008 -0.00925 -0.00032 -0.00968 -0.94782 D51 -2.53149 -0.00004 -0.00793 -0.00168 -0.00982 -2.54131 D52 1.19778 0.00001 0.00315 -0.00045 0.00263 1.20042 D53 -0.85560 0.00000 0.00246 0.00009 0.00243 -0.85317 D54 -2.95702 0.00000 0.00086 0.00017 0.00094 -2.95608 D55 -2.98528 0.00005 0.00602 -0.00009 0.00601 -2.97926 D56 1.24452 0.00004 0.00533 0.00045 0.00581 1.25034 D57 -0.85690 0.00004 0.00373 0.00053 0.00433 -0.85257 D58 -0.89477 -0.00002 0.00318 -0.00033 0.00285 -0.89191 D59 -2.94815 -0.00003 0.00248 0.00021 0.00265 -2.94550 D60 1.23361 -0.00003 0.00088 0.00029 0.00117 1.23478 D61 0.71774 -0.00004 0.00983 0.00121 0.01104 0.72878 D62 -2.66706 0.00004 0.00827 0.00140 0.00965 -2.65741 D63 -2.93337 -0.00007 0.00085 -0.00075 0.00011 -2.93326 D64 -0.03498 0.00000 -0.00071 -0.00056 -0.00129 -0.03627 D65 -0.15762 0.00001 0.00209 0.00094 0.00309 -0.15453 D66 1.91189 0.00002 0.00518 0.00359 0.00885 1.92074 D67 -2.03087 -0.00001 -0.00232 -0.00205 -0.00437 -2.03523 D68 0.03865 -0.00001 0.00076 0.00060 0.00139 0.04004 D69 -1.56839 0.00009 0.01076 0.00178 0.01243 -1.55596 D70 2.63559 0.00003 0.00979 0.00239 0.01205 2.64764 D71 0.56104 -0.00004 0.00960 0.00197 0.01148 0.57252 D72 1.05122 -0.00002 0.00116 -0.00058 0.00069 1.05191 D73 3.13654 -0.00002 0.00176 -0.00008 0.00180 3.13834 D74 -1.04812 -0.00002 0.00166 -0.00048 0.00130 -1.04682 D75 -3.10779 0.00000 -0.00031 -0.00069 -0.00101 -3.10880 D76 -1.02247 0.00000 0.00029 -0.00019 0.00010 -1.02237 D77 1.07606 0.00000 0.00019 -0.00060 -0.00041 1.07565 D78 -1.06443 0.00006 0.00055 -0.00104 -0.00060 -1.06503 D79 1.02089 0.00006 0.00116 -0.00053 0.00051 1.02140 D80 3.11942 0.00006 0.00105 -0.00094 0.00000 3.11942 D81 1.04899 0.00000 -0.00389 0.00346 -0.00038 1.04860 D82 -0.24854 0.00009 0.00133 0.00270 0.00397 -0.24458 D83 2.16934 0.00009 0.00200 0.00254 0.00455 2.17388 D84 -2.15612 0.00008 0.00195 0.00238 0.00430 -2.15182 D85 -3.09785 0.00004 0.00330 0.00253 0.00576 -3.09209 D86 -0.67997 0.00004 0.00397 0.00237 0.00634 -0.67363 D87 1.27775 0.00004 0.00392 0.00221 0.00610 1.28385 D88 0.05472 0.00000 0.00117 0.00089 0.00210 0.05682 D89 -2.37371 -0.00002 0.00062 0.00098 0.00162 -2.37209 D90 1.95110 0.00006 0.00056 0.00152 0.00213 1.95323 D91 3.00666 -0.00003 -0.00065 0.00069 0.00013 3.00679 D92 0.57823 -0.00006 -0.00120 0.00078 -0.00035 0.57789 D93 -1.38015 0.00002 -0.00126 0.00132 0.00016 -1.37998 D94 -0.02061 -0.00006 -0.00551 -0.00490 -0.01037 -0.03099 D95 -2.40578 -0.00007 -0.00628 -0.00459 -0.01090 -2.41668 D96 1.86408 -0.00006 -0.00598 -0.00517 -0.01113 1.85295 D97 1.09832 -0.00003 0.00156 -0.00078 0.00084 1.09916 D98 -2.78452 0.00002 0.00259 -0.00113 0.00155 -2.78298 D99 -0.77863 -0.00004 0.00175 -0.00087 0.00094 -0.77769 D100 -0.05369 0.00000 -0.00100 -0.00083 -0.00191 -0.05560 D101 2.34666 0.00005 0.00003 -0.00119 -0.00121 2.34545 D102 -1.93063 -0.00001 -0.00081 -0.00093 -0.00182 -1.93245 D103 -0.54153 -0.00010 -0.00139 -0.00288 -0.00415 -0.54568 D104 1.40808 0.00002 -0.00103 -0.00275 -0.00369 1.40439 D105 -2.66979 -0.00006 -0.00186 -0.00235 -0.00412 -2.67391 Item Value Threshold Converged? Maximum Force 0.000577 0.000002 NO RMS Force 0.000094 0.000001 NO Maximum Displacement 0.022019 0.000006 NO RMS Displacement 0.006074 0.000004 NO Predicted change in Energy=-1.753483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.157031 -0.598834 -0.030955 2 6 0 0.077472 -2.347574 0.400746 3 1 0 1.046351 -2.663979 0.791823 4 1 0 -0.687824 -2.502826 1.163517 5 1 0 -0.168880 -2.932540 -0.487355 6 6 0 -1.463598 -0.050986 -0.605130 7 1 0 -2.188061 -0.125883 0.207615 8 1 0 -1.402493 0.985380 -0.941742 9 1 0 -1.783935 -0.678975 -1.438676 10 6 0 1.329958 -0.387679 -1.387634 11 1 0 1.513322 0.671880 -1.567623 12 1 0 2.267633 -0.885837 -1.153539 13 1 0 0.894346 -0.833998 -2.284135 14 6 0 0.618803 0.340538 1.448431 15 1 0 1.547764 -0.097770 1.814565 16 1 0 -0.158691 0.128169 2.189495 17 6 0 0.776111 1.848479 1.222281 18 1 0 -0.202265 2.293061 1.016698 19 1 0 1.403721 2.032567 0.349406 20 6 0 1.413376 2.524173 2.435001 21 1 0 2.406920 2.111856 2.631801 22 1 0 1.525485 3.598522 2.265465 23 1 0 0.806863 2.386630 3.335690 24 7 0 3.730451 0.110874 0.717075 25 8 0 3.747000 2.341449 -0.318308 26 8 0 3.272725 -1.912765 2.031923 27 16 0 4.609648 1.219096 -0.021549 28 16 0 4.319715 -1.260926 1.273677 29 8 0 5.940719 1.441332 0.504067 30 8 0 5.678338 -1.238409 1.773965 31 9 0 4.882120 0.522144 -1.493101 32 9 0 4.428025 -2.171028 -0.101219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802994 0.000000 3 H 2.394301 1.091687 0.000000 4 H 2.401193 1.091604 1.780868 0.000000 5 H 2.400146 1.091603 1.784716 1.783069 0.000000 6 C 1.804509 2.942957 3.883176 3.121131 3.161252 7 H 2.404175 3.178970 4.152668 2.968891 3.526669 8 H 2.402370 3.886020 4.724395 4.136478 4.132597 9 H 2.399052 3.103632 4.114109 3.361444 2.931206 10 C 1.805802 2.933976 3.164176 3.879905 3.087610 11 H 2.411553 3.879851 4.112542 4.731060 4.121725 12 H 2.407739 3.057660 2.904781 4.088781 3.251060 13 H 2.382384 3.188540 3.582382 4.144220 2.960194 14 C 1.812246 2.935409 3.105005 3.142159 3.883394 15 H 2.364561 3.036818 2.807641 3.347538 4.035050 16 H 2.357671 3.063446 3.346895 2.873108 4.066149 17 C 2.818369 4.332422 4.540992 4.591341 5.164688 18 H 3.096729 4.689685 5.116822 4.822640 5.437848 19 H 2.936526 4.576813 4.730856 5.060349 5.274991 20 C 4.172830 5.445801 5.454509 5.594857 6.389007 21 H 4.415893 5.503677 5.295779 5.747050 6.466051 22 H 4.976345 6.397654 6.451365 6.583272 7.287225 23 H 4.546381 5.617704 5.660147 5.555106 6.622787 24 N 3.719215 4.414554 3.861319 5.152852 5.090953 25 O 4.649270 5.997451 5.794843 6.732791 6.570970 26 O 3.960988 3.613785 2.656861 4.097347 4.385356 27 S 4.809444 5.782741 5.332629 6.581815 6.347234 28 S 4.412297 4.465361 3.593835 5.160417 5.103236 29 O 6.156262 6.981701 6.394624 7.741371 7.578975 30 O 5.843938 5.872451 4.944912 6.519157 6.494121 31 F 5.071580 5.908180 5.485014 6.872579 6.201529 32 F 4.551716 4.382973 3.532172 5.280299 4.675526 6 7 8 9 10 6 C 0.000000 7 H 1.091334 0.000000 8 H 1.091373 1.781304 0.000000 9 H 1.091690 1.783116 1.778347 0.000000 10 C 2.920552 3.871668 3.090371 3.127904 0.000000 11 H 3.211071 4.181881 2.998664 3.565576 1.090267 12 H 3.862617 4.720538 4.125062 4.066853 1.087289 13 H 2.998677 4.026348 3.222983 2.812831 1.092095 14 C 2.950727 3.104135 3.195995 3.892036 3.013188 15 H 3.863342 4.066875 4.180247 4.692718 3.222665 16 H 3.089467 2.847935 3.476564 4.056664 3.908712 17 C 3.458857 3.703238 3.189710 4.474657 3.481207 18 H 3.117024 3.232536 2.643116 4.166958 3.913424 19 H 3.670674 4.192841 3.261672 4.550917 2.979990 20 C 4.914348 4.995437 4.658261 5.957208 4.806077 21 H 5.489673 5.656678 5.343294 6.474627 4.854213 22 H 5.522122 5.647687 5.068308 6.555143 5.410467 23 H 5.160138 5.006710 5.014099 6.237367 5.502746 24 N 5.362142 5.945114 5.464755 5.973238 3.231211 25 O 5.740761 6.448975 5.361424 6.400736 3.799169 26 O 5.731755 6.028369 6.252967 6.255966 4.218247 27 S 6.232013 6.933277 6.086642 6.818271 3.899266 28 S 6.200047 6.691484 6.534343 6.704481 4.096802 29 O 7.634214 8.283786 7.498067 8.242586 5.308759 30 O 7.620847 8.097616 7.903067 8.143681 5.443148 31 F 6.433125 7.300673 6.325737 6.773620 3.668345 32 F 6.281697 6.931853 6.683138 6.527133 3.799108 11 12 13 14 15 11 H 0.000000 12 H 1.779588 0.000000 13 H 1.778816 1.779565 0.000000 14 C 3.163310 3.315551 3.922691 0.000000 15 H 3.468825 3.154188 4.215250 1.090476 0.000000 16 H 4.148154 4.253367 4.695532 1.094885 1.761707 17 C 3.116317 3.917352 4.416403 1.532898 2.175807 18 H 3.500026 4.573371 4.677237 2.161688 3.068431 19 H 2.353398 3.394447 3.925837 2.164929 2.589552 20 C 4.411573 5.023499 5.815234 2.524466 2.697700 21 H 4.528489 4.830566 5.927256 2.781240 2.507682 22 H 4.822649 5.687692 6.383136 3.479091 3.723759 23 H 5.242321 5.744220 6.477849 2.789912 3.005827 24 N 3.232682 2.575358 4.235981 3.204681 2.451966 25 O 3.055744 3.647124 4.699529 4.112253 3.916066 26 O 4.767874 3.494561 5.044679 3.530034 2.513352 27 S 3.503859 3.346218 4.810193 4.342758 3.805336 28 S 4.436730 3.200486 4.957162 4.036332 3.054375 29 O 4.948313 4.653486 6.198151 5.516009 4.835730 30 O 5.671223 4.508602 6.286358 5.310173 4.285363 31 F 3.372948 2.988855 4.285697 5.182804 4.737391 32 F 4.327582 2.725140 4.363446 4.818667 4.032931 16 17 18 19 20 16 H 0.000000 17 C 2.183764 0.000000 18 H 2.462541 1.094138 0.000000 19 H 3.074702 1.090731 1.758502 0.000000 20 C 2.876196 1.527533 2.162242 2.142773 0.000000 21 H 3.273073 2.171555 3.073962 2.494398 1.093556 22 H 3.858182 2.170816 2.499754 2.477564 1.093406 23 H 2.710480 2.181066 2.530775 3.065860 1.094540 24 N 4.158575 3.464481 4.507546 3.040026 3.760866 25 O 5.142189 3.382693 4.169086 2.456054 3.613848 26 O 3.995605 4.586454 5.549343 4.678641 4.827636 27 S 5.368044 4.079122 5.038439 3.328259 4.237218 28 S 4.777492 4.714677 5.757184 4.494930 4.911462 29 O 6.462806 5.230179 6.222900 4.577972 5.039631 30 O 6.009252 5.819369 6.901176 5.567854 5.725722 31 F 6.255118 5.098213 5.940220 4.216096 5.609839 32 F 5.618865 5.589684 6.528202 5.198047 6.129065 21 22 23 24 25 21 H 0.000000 22 H 1.766721 0.000000 23 H 1.769503 1.769317 0.000000 24 N 3.069502 4.407161 4.536912 0.000000 25 O 3.248334 3.631975 4.690218 2.459219 0.000000 26 O 4.160174 5.786334 5.124947 2.456308 4.883325 27 S 3.562204 4.517096 5.205320 1.595841 1.446342 28 S 4.108400 5.692591 5.467787 1.593384 3.979890 29 O 4.179066 5.220180 5.938700 2.588585 2.509764 30 O 4.760497 6.394032 6.269861 2.594580 4.574173 31 F 5.066421 5.904059 6.587963 2.525938 2.445099 32 F 5.467849 6.878491 6.759986 2.522557 4.568739 26 27 28 29 30 26 O 0.000000 27 S 3.976514 0.000000 28 S 1.447763 2.812860 0.000000 29 O 4.550000 1.448244 3.243786 0.000000 30 O 2.511627 3.225724 1.447981 2.976994 0.000000 31 F 4.576541 1.650893 3.339266 2.440126 3.795686 32 F 2.439613 3.395921 1.652379 3.962797 2.439134 31 32 31 F 0.000000 32 F 3.065406 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.630964 -0.422644 -0.379635 2 6 0 -2.785884 -2.176764 0.007471 3 1 0 -1.818794 -2.555770 0.343438 4 1 0 -3.522746 -2.313752 0.801113 5 1 0 -3.104201 -2.721072 -0.883597 6 6 0 -4.243919 0.227496 -0.861242 7 1 0 -4.933382 0.167052 -0.017442 8 1 0 -4.141890 1.268715 -1.171966 9 1 0 -4.635879 -0.357446 -1.695506 10 6 0 -1.511673 -0.233840 -1.784079 11 1 0 -1.279254 0.819358 -1.943571 12 1 0 -0.592813 -0.787923 -1.608340 13 1 0 -2.011596 -0.629442 -2.670786 14 6 0 -2.051356 0.446332 1.101300 15 1 0 -1.131873 -0.051482 1.410927 16 1 0 -2.804495 0.253630 1.872287 17 6 0 -1.822595 1.949841 0.909185 18 1 0 -2.783668 2.451761 0.762381 19 1 0 -1.226541 2.126216 0.012912 20 6 0 -1.094536 2.554242 2.108346 21 1 0 -0.116976 2.083981 2.246542 22 1 0 -0.931904 3.625681 1.963069 23 1 0 -1.665733 2.422374 3.032663 24 7 0 1.006354 0.073382 0.217390 25 8 0 1.097029 2.329782 -0.756363 26 8 0 0.499711 -1.961328 1.496732 27 16 0 1.909893 1.154789 -0.531533 28 16 0 1.544835 -1.343796 0.707816 29 8 0 3.273786 1.290149 -0.063684 30 8 0 2.924161 -1.408494 1.143620 31 9 0 2.076240 0.488494 -2.032808 32 9 0 1.540245 -2.216994 -0.694989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031948 0.2831224 0.2420995 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.5545422507 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.4830643338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.5067950953 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000784 0.000543 -0.000159 Ang= 0.11 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17641875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2409 942. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-10 for 1355 1349. Iteration 2 A*A^-1 deviation from unit magnitude is 2.89D-15 for 159. Iteration 2 A*A^-1 deviation from orthogonality is 2.66D-15 for 2242 833. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 369. Iteration 2 A^-1*A deviation from orthogonality is 6.24D-16 for 2417 425. Error on total polarization charges = 0.04240 SCF Done: E(RB3LYP) = -1931.62391703 A.U. after 10 cycles NFock= 10 Conv=0.54D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.89 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000146512 -0.000038412 -0.000020646 2 6 0.000008293 0.000021408 0.000020187 3 1 0.000164293 0.000093335 -0.000012765 4 1 -0.000017717 0.000003865 0.000005094 5 1 -0.000025294 -0.000000796 -0.000011534 6 6 0.000062229 -0.000057513 0.000036630 7 1 0.000015380 0.000047832 0.000028173 8 1 0.000013489 -0.000008777 -0.000068887 9 1 -0.000060118 -0.000025425 0.000060411 10 6 0.000133176 0.000230270 0.000040561 11 1 -0.000014954 0.000033745 0.000003961 12 1 -0.000112550 -0.000180920 0.000061212 13 1 0.000034096 0.000018704 -0.000012779 14 6 0.000078002 0.000056601 -0.000096151 15 1 -0.000083323 0.000124239 -0.000133671 16 1 -0.000013585 0.000005203 0.000032242 17 6 -0.000058263 -0.000059027 0.000065359 18 1 -0.000019492 0.000002786 -0.000010584 19 1 -0.000011597 -0.000073436 -0.000074995 20 6 -0.000033896 0.000015526 -0.000029091 21 1 0.000042331 -0.000002292 -0.000035970 22 1 0.000006872 -0.000008393 -0.000016763 23 1 0.000028016 0.000008106 0.000041033 24 7 0.000546287 -0.000252462 0.000286754 25 8 0.000056754 -0.000056137 0.000195690 26 8 -0.000046866 -0.000144401 -0.000005570 27 16 -0.000479933 -0.000121713 -0.000335038 28 16 -0.000520847 0.000293709 -0.000270318 29 8 0.000198985 0.000006050 0.000010107 30 8 0.000273584 -0.000062022 0.000092177 31 9 -0.000056963 0.000070659 0.000131965 32 9 0.000040125 0.000059686 0.000023208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546287 RMS 0.000135408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330362 RMS 0.000059503 Search for a local minimum. Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.80D-05 DEPred=-1.75D-06 R= 1.03D+01 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 8.9360D-01 2.0623D-01 Trust test= 1.03D+01 RLast= 6.87D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00206 0.00290 0.00386 0.00444 Eigenvalues --- 0.00523 0.00728 0.01055 0.01142 0.01417 Eigenvalues --- 0.01973 0.02152 0.02511 0.02969 0.03619 Eigenvalues --- 0.03904 0.04068 0.04168 0.04493 0.04798 Eigenvalues --- 0.04955 0.05247 0.05439 0.05486 0.05510 Eigenvalues --- 0.05648 0.06105 0.06129 0.06219 0.06412 Eigenvalues --- 0.06711 0.06946 0.07345 0.07434 0.08545 Eigenvalues --- 0.08765 0.09432 0.10041 0.10844 0.10979 Eigenvalues --- 0.11448 0.11616 0.12135 0.12840 0.13703 Eigenvalues --- 0.13941 0.14228 0.15887 0.15983 0.16000 Eigenvalues --- 0.16040 0.16072 0.16097 0.16257 0.17013 Eigenvalues --- 0.17755 0.18812 0.19054 0.20726 0.21626 Eigenvalues --- 0.24496 0.24905 0.25198 0.26008 0.29323 Eigenvalues --- 0.29521 0.30166 0.32820 0.33797 0.34116 Eigenvalues --- 0.34264 0.34359 0.34554 0.34602 0.34646 Eigenvalues --- 0.34672 0.34697 0.34706 0.34726 0.34743 Eigenvalues --- 0.34979 0.36316 0.36637 0.42153 0.45541 Eigenvalues --- 0.50501 0.81331 0.92346 1.00517 1.01176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.78580070D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04283 -0.33048 -1.56223 1.65444 -0.80456 Iteration 1 RMS(Cart)= 0.00950938 RMS(Int)= 0.00013650 Iteration 2 RMS(Cart)= 0.00010224 RMS(Int)= 0.00003323 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40717 -0.00006 -0.00048 -0.00006 -0.00053 3.40663 R2 3.41003 -0.00007 -0.00074 0.00011 -0.00063 3.40940 R3 3.41247 0.00001 -0.00011 -0.00005 -0.00015 3.41232 R4 3.42465 -0.00008 -0.00174 0.00034 -0.00137 3.42328 R5 2.06299 0.00003 -0.00013 0.00018 0.00000 2.06299 R6 2.06283 0.00001 -0.00007 0.00005 -0.00002 2.06281 R7 2.06283 0.00002 0.00029 -0.00003 0.00027 2.06310 R8 5.02074 -0.00011 -0.01695 -0.00509 -0.02210 4.99864 R9 2.06232 0.00000 0.00001 0.00006 0.00008 2.06240 R10 2.06240 0.00001 0.00018 -0.00003 0.00015 2.06254 R11 2.06299 -0.00001 0.00005 -0.00009 -0.00005 2.06295 R12 2.06031 0.00003 -0.00010 0.00004 -0.00006 2.06024 R13 2.05468 -0.00001 -0.00035 0.00019 -0.00013 2.05455 R14 2.06376 -0.00001 0.00000 -0.00010 -0.00010 2.06366 R15 5.14977 -0.00002 -0.02425 -0.00262 -0.02682 5.12295 R16 2.06070 0.00003 0.00029 -0.00015 0.00013 2.06084 R17 2.06903 0.00003 0.00039 -0.00005 0.00034 2.06937 R18 2.89676 -0.00014 0.00009 -0.00040 -0.00025 2.89651 R19 4.63354 0.00006 -0.00686 0.00122 -0.00572 4.62782 R20 4.74955 0.00006 0.00807 0.00537 0.01343 4.76298 R21 2.06762 0.00002 0.00000 0.00010 0.00009 2.06771 R22 2.06118 -0.00006 0.00007 0.00009 0.00022 2.06141 R23 2.88662 -0.00002 -0.00017 0.00009 -0.00009 2.88653 R24 4.64127 -0.00005 0.03073 0.00643 0.03722 4.67849 R25 2.06652 0.00003 -0.00009 0.00011 0.00002 2.06654 R26 2.06624 0.00000 -0.00007 0.00002 -0.00005 2.06619 R27 2.06838 0.00002 0.00024 -0.00015 0.00009 2.06847 R28 3.01570 -0.00015 -0.00015 -0.00018 -0.00041 3.01529 R29 3.01106 -0.00033 -0.00192 -0.00011 -0.00202 3.00904 R30 2.73319 -0.00010 -0.00054 0.00011 -0.00044 2.73275 R31 2.73588 -0.00003 -0.00053 0.00022 -0.00029 2.73559 R32 2.73678 0.00019 0.00048 -0.00002 0.00046 2.73724 R33 3.11974 -0.00016 -0.00095 -0.00016 -0.00111 3.11863 R34 2.73629 0.00029 0.00079 -0.00006 0.00073 2.73702 R35 3.12254 -0.00007 0.00152 -0.00009 0.00145 3.12399 A1 1.90818 -0.00004 -0.00076 0.00000 -0.00080 1.90738 A2 1.89860 0.00003 0.00113 -0.00012 0.00101 1.89961 A3 1.89498 0.00003 0.00075 0.00031 0.00111 1.89609 A4 1.88472 0.00006 0.00120 0.00051 0.00174 1.88646 A5 1.90839 0.00002 -0.00110 0.00005 -0.00104 1.90735 A6 1.96837 -0.00009 -0.00123 -0.00074 -0.00201 1.96636 A7 1.90469 0.00000 0.00182 0.00006 0.00190 1.90658 A8 1.91366 0.00000 0.00007 -0.00005 0.00000 1.91367 A9 1.91231 -0.00001 -0.00130 -0.00019 -0.00148 1.91083 A10 1.90781 0.00000 0.00107 0.00006 0.00115 1.90895 A11 1.91392 0.00001 -0.00083 -0.00004 -0.00090 1.91301 A12 1.91141 0.00000 -0.00082 0.00016 -0.00066 1.91075 A13 2.54805 0.00005 -0.00175 0.00052 -0.00121 2.54684 A14 1.91600 -0.00003 0.00021 -0.00012 0.00009 1.91609 A15 1.91363 0.00001 -0.00032 0.00033 0.00002 1.91364 A16 1.90905 0.00004 0.00115 -0.00017 0.00098 1.91003 A17 1.90925 0.00001 -0.00012 0.00007 -0.00005 1.90920 A18 1.91172 -0.00002 -0.00025 -0.00019 -0.00043 1.91129 A19 1.90412 -0.00001 -0.00068 0.00008 -0.00061 1.90351 A20 1.92507 0.00000 -0.00109 0.00023 -0.00087 1.92420 A21 1.92285 -0.00007 -0.00238 -0.00025 -0.00261 1.92024 A22 1.88584 0.00005 0.00219 -0.00024 0.00194 1.88778 A23 1.91321 0.00007 0.00098 -0.00002 0.00090 1.91412 A24 1.90576 -0.00002 -0.00003 0.00023 0.00020 1.90596 A25 1.91080 -0.00004 0.00038 0.00007 0.00048 1.91127 A26 2.95634 0.00011 0.00997 0.00216 0.01212 2.96847 A27 1.85752 0.00001 0.00097 0.00031 0.00123 1.85875 A28 1.84527 0.00005 -0.00050 0.00008 -0.00041 1.84486 A29 1.99942 -0.00009 0.00188 -0.00070 0.00119 2.00061 A30 1.87520 -0.00005 -0.00242 0.00044 -0.00197 1.87322 A31 1.93640 0.00008 0.00164 -0.00051 0.00115 1.93755 A32 1.94286 0.00000 -0.00182 0.00048 -0.00136 1.94149 A33 2.18199 0.00008 0.00557 0.00271 0.00834 2.19033 A34 2.69974 -0.00002 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0.00765 2.00713 A53 1.14692 -0.00001 0.00501 0.00110 0.00613 1.15305 A54 2.08157 -0.00002 0.00826 0.00155 0.00981 2.09137 A55 1.69703 -0.00002 -0.00335 -0.00029 -0.00368 1.69336 A56 1.88100 0.00007 0.00086 -0.00035 0.00036 1.88137 A57 2.03190 -0.00002 -0.00024 -0.00004 -0.00022 2.03168 A58 1.78270 0.00001 -0.00060 -0.00008 -0.00066 1.78203 A59 2.09852 -0.00002 -0.00005 0.00016 0.00017 2.09869 A60 1.81641 -0.00003 -0.00054 0.00054 0.00002 1.81643 A61 1.80966 -0.00001 0.00035 -0.00017 0.00017 1.80983 A62 1.87877 0.00003 0.00082 -0.00022 0.00061 1.87939 A63 2.04238 0.00003 0.00043 -0.00001 0.00044 2.04282 A64 1.78009 -0.00003 -0.00010 -0.00019 -0.00034 1.77975 A65 2.09971 -0.00004 -0.00067 0.00026 -0.00043 2.09928 A66 1.80823 0.00002 -0.00035 0.00020 -0.00014 1.80808 A67 1.80755 -0.00003 -0.00028 -0.00008 -0.00032 1.80723 A68 1.58039 -0.00005 -0.00124 -0.00026 -0.00159 1.57880 D1 -3.09551 0.00002 -0.00173 -0.00138 -0.00315 -3.09866 D2 -1.00636 0.00002 0.00072 -0.00130 -0.00059 -1.00695 D3 1.09188 0.00001 -0.00104 -0.00125 -0.00230 1.08958 D4 1.13331 -0.00004 -0.00339 -0.00192 -0.00536 1.12795 D5 -3.06072 -0.00004 -0.00094 -0.00184 -0.00280 -3.06352 D6 -0.96248 -0.00005 -0.00270 -0.00180 -0.00452 -0.96700 D7 -1.01471 0.00004 -0.00306 -0.00113 -0.00422 -1.01894 D8 1.07444 0.00004 -0.00061 -0.00105 -0.00166 1.07277 D9 -3.11051 0.00003 -0.00237 -0.00100 -0.00338 -3.11389 D10 1.12085 0.00003 0.00632 0.00565 0.01199 1.13284 D11 -3.06447 0.00003 0.00611 0.00587 0.01199 -3.05248 D12 -0.97719 0.00004 0.00578 0.00606 0.01186 -0.96534 D13 -3.09928 0.00008 0.00794 0.00580 0.01375 -3.08553 D14 -1.00141 0.00008 0.00772 0.00602 0.01375 -0.98766 D15 1.08586 0.00009 0.00740 0.00621 0.01362 1.09948 D16 -0.95162 0.00001 0.00651 0.00525 0.01174 -0.93988 D17 1.14624 0.00001 0.00629 0.00547 0.01174 1.15798 D18 -3.04967 0.00002 0.00597 0.00566 0.01161 -3.03806 D19 -2.99055 0.00002 0.00092 0.00137 0.00226 -2.98828 D20 -0.87610 0.00006 -0.00013 0.00133 0.00112 -0.87497 D21 1.21069 0.00001 0.00027 0.00111 0.00135 1.21204 D22 1.22346 0.00002 0.00053 0.00115 0.00168 1.22513 D23 -2.94528 0.00006 -0.00052 0.00111 0.00054 -2.94474 D24 -0.85850 0.00001 -0.00012 0.00089 0.00076 -0.85773 D25 -0.88721 0.00001 0.00187 0.00120 0.00306 -0.88415 D26 1.22723 0.00006 0.00081 0.00116 0.00192 1.22916 D27 -2.96917 0.00000 0.00121 0.00094 0.00215 -2.96702 D28 0.95828 -0.00003 0.00659 0.00139 0.00798 0.96626 D29 -1.03240 0.00000 0.00913 0.00072 0.00985 -1.02254 D30 3.10491 0.00002 0.01061 0.00050 0.01113 3.11604 D31 3.03894 -0.00006 0.00547 0.00160 0.00705 3.04599 D32 1.04827 -0.00002 0.00801 0.00093 0.00893 1.05719 D33 -1.09762 0.00000 0.00949 0.00071 0.01020 -1.08741 D34 -1.14712 -0.00003 0.00542 0.00180 0.00722 -1.13989 D35 -3.13780 0.00000 0.00796 0.00113 0.00910 -3.12870 D36 0.99951 0.00003 0.00944 0.00091 0.01038 1.00988 D37 0.46998 0.00001 -0.00566 0.00130 -0.00438 0.46559 D38 -1.62279 0.00001 -0.00748 0.00129 -0.00623 -1.62902 D39 2.56478 0.00000 -0.00663 0.00108 -0.00558 2.55920 D40 0.07321 -0.00004 0.00599 -0.00135 0.00463 0.07784 D41 -1.40292 -0.00002 0.01130 -0.00086 0.01044 -1.39248 D42 -0.20544 -0.00002 -0.00501 -0.00446 -0.00947 -0.21491 D43 1.91608 -0.00001 -0.00727 -0.00435 -0.01165 1.90443 D44 -2.27700 -0.00001 -0.00648 -0.00405 -0.01056 -2.28756 D45 -0.71432 -0.00004 0.01026 0.00521 0.01546 -0.69886 D46 1.23784 -0.00005 -0.00457 -0.00204 -0.00667 1.23117 D47 -0.35565 -0.00003 -0.00741 -0.00331 -0.01069 -0.36634 D48 -3.07519 -0.00001 -0.00578 -0.00161 -0.00746 -3.08265 D49 1.61451 0.00001 -0.00863 -0.00288 -0.01148 1.60302 D50 -0.94782 0.00000 -0.00858 -0.00104 -0.00971 -0.95753 D51 -2.54131 0.00002 -0.01143 -0.00232 -0.01374 -2.55504 D52 1.20042 -0.00001 0.00376 0.00063 0.00439 1.20481 D53 -0.85317 -0.00001 0.00401 0.00095 0.00495 -0.84822 D54 -2.95608 0.00004 0.00272 0.00121 0.00393 -2.95214 D55 -2.97926 0.00001 0.00759 0.00014 0.00773 -2.97153 D56 1.25034 0.00000 0.00784 0.00047 0.00829 1.25863 D57 -0.85257 0.00005 0.00656 0.00072 0.00727 -0.84530 D58 -0.89191 0.00000 0.00444 0.00067 0.00511 -0.88681 D59 -2.94550 -0.00001 0.00469 0.00099 0.00567 -2.93983 D60 1.23478 0.00005 0.00340 0.00125 0.00465 1.23943 D61 0.72878 -0.00004 0.01188 0.00158 0.01342 0.74220 D62 -2.65741 0.00004 0.01093 0.00355 0.01448 -2.64293 D63 -2.93326 -0.00009 -0.00120 -0.00245 -0.00367 -2.93693 D64 -0.03627 0.00000 -0.00214 -0.00048 -0.00261 -0.03888 D65 -0.15453 0.00006 0.00389 0.00316 0.00704 -0.14750 D66 1.92074 0.00004 0.01395 0.00489 0.01881 1.93954 D67 -2.03523 0.00001 -0.00774 -0.00120 -0.00894 -2.04418 D68 0.04004 0.00000 0.00232 0.00052 0.00282 0.04286 D69 -1.55596 0.00001 0.01132 -0.00084 0.01045 -1.54551 D70 2.64764 0.00004 0.01144 -0.00046 0.01093 2.65857 D71 0.57252 0.00005 0.01066 -0.00050 0.01013 0.58265 D72 1.05191 0.00000 0.00389 -0.00298 0.00095 1.05287 D73 3.13834 -0.00004 0.00427 -0.00300 0.00131 3.13966 D74 -1.04682 -0.00002 0.00419 -0.00298 0.00126 -1.04557 D75 -3.10880 0.00004 0.00245 -0.00255 -0.00010 -3.10890 D76 -1.02237 0.00000 0.00283 -0.00256 0.00026 -1.02211 D77 1.07565 0.00002 0.00275 -0.00255 0.00021 1.07586 D78 -1.06503 0.00004 0.00268 -0.00263 0.00001 -1.06502 D79 1.02140 0.00001 0.00306 -0.00265 0.00037 1.02177 D80 3.11942 0.00003 0.00298 -0.00263 0.00031 3.11973 D81 1.04860 0.00012 0.00470 0.00684 0.01155 1.06016 D82 -0.24458 0.00005 0.00474 0.00392 0.00866 -0.23592 D83 2.17388 0.00007 0.00536 0.00374 0.00909 2.18297 D84 -2.15182 0.00006 0.00529 0.00348 0.00879 -2.14304 D85 -3.09209 -0.00003 0.00617 0.00163 0.00778 -3.08431 D86 -0.67363 -0.00001 0.00679 0.00145 0.00821 -0.66542 D87 1.28385 -0.00002 0.00672 0.00118 0.00791 1.29176 D88 0.05682 0.00001 0.00347 0.00079 0.00424 0.06106 D89 -2.37209 -0.00001 0.00310 0.00064 0.00373 -2.36835 D90 1.95323 0.00003 0.00331 0.00086 0.00415 1.95738 D91 3.00679 0.00001 0.00140 0.00185 0.00325 3.01004 D92 0.57789 0.00000 0.00104 0.00171 0.00274 0.58062 D93 -1.37998 0.00003 0.00125 0.00193 0.00316 -1.37683 D94 -0.03099 -0.00007 -0.01465 -0.00619 -0.02082 -0.05181 D95 -2.41668 -0.00010 -0.01522 -0.00589 -0.02108 -2.43776 D96 1.85295 -0.00005 -0.01523 -0.00618 -0.02142 1.83153 D97 1.09916 -0.00003 -0.00015 0.00022 0.00005 1.09921 D98 -2.78298 0.00002 0.00080 0.00024 0.00102 -2.78196 D99 -0.77769 -0.00002 -0.00018 0.00042 0.00027 -0.77742 D100 -0.05560 0.00000 -0.00317 -0.00071 -0.00386 -0.05945 D101 2.34545 0.00004 -0.00223 -0.00070 -0.00289 2.34256 D102 -1.93245 0.00001 -0.00321 -0.00051 -0.00364 -1.93609 D103 -0.54568 -0.00003 -0.00685 -0.00197 -0.00877 -0.55444 D104 1.40439 0.00000 -0.00612 -0.00220 -0.00827 1.39612 D105 -2.67391 -0.00004 -0.00718 -0.00184 -0.00898 -2.68289 Item Value Threshold Converged? Maximum Force 0.000330 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.046150 0.000006 NO RMS Displacement 0.009526 0.000004 NO Predicted change in Energy=-1.425439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.159455 -0.599783 -0.029921 2 6 0 0.076593 -2.347266 0.405066 3 1 0 1.045009 -2.667402 0.794255 4 1 0 -0.688745 -2.499555 1.168376 5 1 0 -0.173016 -2.931981 -0.482465 6 6 0 -1.460255 -0.051502 -0.605223 7 1 0 -2.182212 -0.112322 0.210973 8 1 0 -1.395331 0.980199 -0.955427 9 1 0 -1.787518 -0.687931 -1.429596 10 6 0 1.335518 -0.391115 -1.384161 11 1 0 1.521109 0.668236 -1.562874 12 1 0 2.270824 -0.891326 -1.145321 13 1 0 0.902797 -0.836514 -2.282453 14 6 0 0.620557 0.343106 1.446548 15 1 0 1.552944 -0.089145 1.811387 16 1 0 -0.152894 0.125623 2.190618 17 6 0 0.765531 1.852262 1.221156 18 1 0 -0.217900 2.289943 1.024829 19 1 0 1.383673 2.042746 0.342766 20 6 0 1.408289 2.529136 2.430256 21 1 0 2.406437 2.123461 2.617387 22 1 0 1.511209 3.604843 2.263699 23 1 0 0.810333 2.384186 3.335552 24 7 0 3.735369 0.107979 0.718021 25 8 0 3.756453 2.349217 -0.293887 26 8 0 3.269364 -1.923339 2.017172 27 16 0 4.614965 1.219525 -0.014639 28 16 0 4.319335 -1.268231 1.266189 29 8 0 5.950963 1.429111 0.504295 30 8 0 5.677215 -1.253383 1.769887 31 9 0 4.873325 0.536352 -1.494515 32 9 0 4.428750 -2.168990 -0.115676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802713 0.000000 3 H 2.395521 1.091689 0.000000 4 H 2.400935 1.091594 1.781584 0.000000 5 H 2.398849 1.091745 1.784265 1.782763 0.000000 6 C 1.804175 2.941619 3.883017 3.119911 3.157406 7 H 2.403967 3.183528 4.157356 2.974214 3.531034 8 H 2.402138 3.884524 4.724579 4.137450 4.125882 9 H 2.399493 3.097465 4.109383 3.352423 2.922231 10 C 1.805723 2.934749 3.164076 3.880542 3.089454 11 H 2.410792 3.879776 4.112081 4.730547 4.122972 12 H 2.405617 3.055832 2.901556 4.086398 3.252077 13 H 2.383800 3.191824 3.583087 4.148124 2.964509 14 C 1.811522 2.935759 3.109470 3.142033 3.882916 15 H 2.364947 3.042443 2.817794 3.353909 4.040100 16 H 2.356813 3.058764 3.344516 2.867694 4.061369 17 C 2.818696 4.333206 4.548375 4.588683 5.164511 18 H 3.099260 4.687701 5.120877 4.814726 5.435296 19 H 2.936080 4.580889 4.743842 5.060538 5.277518 20 C 4.171594 5.445559 5.460081 5.592640 6.388135 21 H 4.412848 5.505446 5.303741 5.749092 6.466850 22 H 4.976627 6.398457 6.458922 6.580517 7.287531 23 H 4.544681 5.613623 5.659665 5.549307 6.618600 24 N 3.721223 4.417331 3.866082 5.155079 5.094899 25 O 4.658828 6.007234 5.805382 6.738589 6.585388 26 O 3.951445 3.601719 2.645167 4.088900 4.372130 27 S 4.812658 5.787484 5.339204 6.584863 6.354417 28 S 4.408097 4.461693 3.591882 5.158157 5.099713 29 O 6.159818 6.984203 6.397960 7.743458 7.582607 30 O 5.840562 5.867391 4.940510 6.514615 6.489682 31 F 5.065215 5.910355 5.491677 6.873452 6.206378 32 F 4.549356 4.386823 3.539222 5.286474 4.678988 6 7 8 9 10 6 C 0.000000 7 H 1.091374 0.000000 8 H 1.091451 1.781369 0.000000 9 H 1.091665 1.782857 1.778007 0.000000 10 C 2.922060 3.872546 3.085750 3.137438 0.000000 11 H 3.213044 4.179760 2.995319 3.578263 1.090233 12 H 3.862378 4.719737 4.120602 4.073368 1.087222 13 H 3.002226 4.032234 3.216028 2.826170 1.092042 14 C 2.948773 3.096704 3.199871 3.890253 3.010509 15 H 3.862744 4.063650 4.182234 4.692676 3.217140 16 H 3.091488 2.844951 3.488775 4.054604 3.906589 17 C 3.451682 3.683646 3.188625 4.471815 3.485012 18 H 3.111733 3.208077 2.650130 4.166010 3.924847 19 H 3.656842 4.168600 3.246102 4.544703 2.984674 20 C 4.909417 4.979380 4.660723 5.954928 4.804472 21 H 5.483338 5.643160 5.340926 6.470800 4.845859 22 H 5.516265 5.627821 5.069468 6.553621 5.413450 23 H 5.159250 4.995085 5.024802 6.236455 5.500346 24 N 5.363853 5.943349 5.466743 5.978964 3.229171 25 O 5.751038 6.448396 5.371473 6.422595 3.815632 26 O 5.722764 6.021779 6.247100 6.243276 4.201968 27 S 6.234789 6.930104 6.088186 6.828783 3.901861 28 S 6.195666 6.687281 6.530576 6.700572 4.086178 29 O 7.638678 8.283151 7.503356 8.252629 5.308655 30 O 7.617686 8.093382 7.901717 8.141171 5.435242 31 F 6.422667 7.287666 6.307429 6.772733 3.659023 32 F 6.277244 6.931190 6.674016 6.523948 3.786552 11 12 13 14 15 11 H 0.000000 12 H 1.780072 0.000000 13 H 1.778869 1.779767 0.000000 14 C 3.158057 3.311343 3.921302 0.000000 15 H 3.458364 3.146581 4.211981 1.090547 0.000000 16 H 4.145530 4.247009 4.695589 1.095064 1.760631 17 C 3.118275 3.923442 4.418556 1.532766 2.176569 18 H 3.514299 4.585169 4.687090 2.161257 3.068326 19 H 2.353643 3.407378 3.925959 2.165516 2.594313 20 C 4.406900 5.022777 5.813153 2.523278 2.694313 21 H 4.513987 4.823412 5.918684 2.780269 2.504738 22 H 4.823529 5.693327 6.384616 3.478496 3.721811 23 H 5.238728 5.739359 6.476375 2.787537 2.998652 24 N 3.227897 2.572070 4.233010 3.207505 2.448936 25 O 3.071285 3.665127 4.716634 4.109433 3.902979 26 O 4.752829 3.473254 5.026788 3.532500 2.520459 27 S 3.503269 3.350989 4.811493 4.342634 3.797758 28 S 4.425333 3.186509 4.944894 4.038551 3.056208 29 O 4.947295 4.652857 6.195402 5.520912 4.832822 30 O 5.663315 4.498113 6.276170 5.312543 4.285649 31 F 3.355506 2.988847 4.274424 5.174285 4.727068 32 F 4.312610 2.710948 4.347730 4.822188 4.038513 16 17 18 19 20 16 H 0.000000 17 C 2.182807 0.000000 18 H 2.459181 1.094187 0.000000 19 H 3.074241 1.090849 1.758225 0.000000 20 C 2.876038 1.527488 2.162621 2.143547 0.000000 21 H 3.274700 2.171539 3.074265 2.495288 1.093567 22 H 3.857403 2.171284 2.500716 2.479193 1.093380 23 H 2.709205 2.180738 2.530926 3.066279 1.094588 24 N 4.157817 3.480748 4.525863 3.068324 3.769490 25 O 5.138106 3.389386 4.187841 2.475750 3.601000 26 O 3.992515 4.599781 5.558552 4.699925 4.843426 27 S 5.365842 4.092149 5.057952 3.353606 4.239736 28 S 4.774749 4.729591 5.771080 4.520331 4.924351 29 O 6.465279 5.251824 6.250349 4.611158 5.055222 30 O 6.005734 5.837017 6.918284 5.597824 5.741713 31 F 6.245941 5.097103 5.944977 4.221670 5.601919 32 F 5.619225 5.601496 6.540198 5.217411 6.138187 21 22 23 24 25 21 H 0.000000 22 H 1.766641 0.000000 23 H 1.769543 1.769208 0.000000 24 N 3.071778 4.423129 4.537446 0.000000 25 O 3.216990 3.627529 4.674791 2.459176 0.000000 26 O 4.181087 5.806262 5.132225 2.455852 4.881904 27 S 3.552782 4.529224 5.201484 1.595623 1.446107 28 S 4.121709 5.712044 5.471335 1.592313 3.979523 29 O 4.184608 5.247926 5.945944 2.588421 2.509893 30 O 4.776957 6.418864 6.274532 2.594320 4.574627 31 F 5.050960 5.902850 6.576621 2.524631 2.444462 32 F 5.475812 6.892795 6.762789 2.521986 4.571426 26 27 28 29 30 26 O 0.000000 27 S 3.976996 0.000000 28 S 1.447612 2.813690 0.000000 29 O 4.551779 1.448485 3.243200 0.000000 30 O 2.511521 3.229270 1.448368 2.978663 0.000000 31 F 4.577632 1.650306 3.344385 2.439993 3.808636 32 F 2.439991 3.395132 1.653145 3.955734 2.439744 31 32 31 F 0.000000 32 F 3.068830 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628636 -0.426659 -0.379112 2 6 0 -2.785389 -2.177935 0.018676 3 1 0 -1.819040 -2.558263 0.355282 4 1 0 -3.522802 -2.309330 0.812737 5 1 0 -3.105484 -2.725881 -0.869694 6 6 0 -4.240813 0.220341 -0.866271 7 1 0 -4.927683 0.176633 -0.019277 8 1 0 -4.136489 1.255830 -1.195126 9 1 0 -4.638311 -0.376773 -1.689183 10 6 0 -1.504967 -0.245421 -1.780952 11 1 0 -1.271104 0.806959 -1.943470 12 1 0 -0.588029 -0.799938 -1.597136 13 1 0 -2.000748 -0.644409 -2.668401 14 6 0 -2.051986 0.452709 1.095947 15 1 0 -1.128673 -0.037031 1.407303 16 1 0 -2.801846 0.257148 1.869659 17 6 0 -1.836642 1.957451 0.899095 18 1 0 -2.803031 2.450983 0.758508 19 1 0 -1.249178 2.137637 -0.002221 20 6 0 -1.105010 2.568562 2.092609 21 1 0 -0.122639 2.106444 2.224076 22 1 0 -0.952195 3.641295 1.946422 23 1 0 -1.668693 2.432086 3.020919 24 7 0 1.009975 0.073234 0.219316 25 8 0 1.105687 2.335408 -0.740350 26 8 0 0.494546 -1.963382 1.491217 27 16 0 1.914116 1.155477 -0.527206 28 16 0 1.543380 -1.345268 0.707978 29 8 0 3.281336 1.281374 -0.065719 30 8 0 2.921315 -1.414535 1.148732 31 9 0 2.068928 0.497735 -2.032835 32 9 0 1.542349 -2.214918 -0.697937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5029486 0.2833092 0.2417285 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.3542867903 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.2828230957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.3065215934 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000746 0.000522 -0.000128 Ang= 0.11 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 2399 763. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-12 for 1211 1175. Error on total polarization charges = 0.04237 SCF Done: E(RB3LYP) = -1931.62393340 A.U. after 10 cycles NFock= 10 Conv=0.85D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.87 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000096346 0.000006255 -0.000090391 2 6 -0.000037418 -0.000176636 -0.000154969 3 1 0.000138854 0.000225304 0.000042310 4 1 0.000027142 0.000011858 0.000048192 5 1 -0.000010550 0.000009006 0.000027387 6 6 -0.000034706 0.000066893 -0.000100273 7 1 0.000019939 0.000021774 0.000033560 8 1 -0.000006177 -0.000027494 -0.000012450 9 1 -0.000019137 -0.000052808 0.000059413 10 6 0.000008280 0.000148125 0.000133502 11 1 0.000016697 0.000000806 -0.000019917 12 1 -0.000057581 -0.000108317 -0.000168824 13 1 -0.000014588 -0.000010604 0.000010415 14 6 -0.000097270 -0.000126970 0.000441568 15 1 -0.000027719 0.000193183 -0.000300498 16 1 0.000004074 0.000015954 -0.000045854 17 6 0.000004634 -0.000032418 -0.000031242 18 1 0.000007231 -0.000000775 0.000006268 19 1 0.000140834 -0.000023182 -0.000080905 20 6 -0.000019899 0.000068105 0.000020153 21 1 -0.000001318 -0.000026945 -0.000018047 22 1 -0.000001310 -0.000004478 -0.000051633 23 1 0.000028779 0.000008804 0.000019751 24 7 0.000202412 0.000162882 0.000339449 25 8 -0.000115157 0.000104020 0.000161065 26 8 -0.000197181 -0.000144821 0.000076401 27 16 -0.000078486 -0.000235617 -0.000058075 28 16 0.000347128 -0.000149633 -0.000312006 29 8 -0.000020553 -0.000031273 -0.000116849 30 8 -0.000145177 0.000002166 -0.000049111 31 9 -0.000009374 0.000013850 -0.000004071 32 9 0.000043945 0.000092984 0.000195681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441568 RMS 0.000118244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172318 RMS 0.000046365 Search for a local minimum. Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.64D-05 DEPred=-1.43D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.9360D-01 3.2478D-01 Trust test= 1.15D+00 RLast= 1.08D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00215 0.00267 0.00358 0.00414 Eigenvalues --- 0.00520 0.00756 0.00996 0.01133 0.01402 Eigenvalues --- 0.01870 0.02175 0.02502 0.02975 0.03617 Eigenvalues --- 0.03912 0.04106 0.04169 0.04546 0.04806 Eigenvalues --- 0.04960 0.05279 0.05449 0.05487 0.05521 Eigenvalues --- 0.05614 0.06104 0.06129 0.06214 0.06463 Eigenvalues --- 0.06706 0.06945 0.07310 0.07462 0.08541 Eigenvalues --- 0.08758 0.09652 0.10080 0.10849 0.10961 Eigenvalues --- 0.11455 0.11572 0.12167 0.12829 0.13706 Eigenvalues --- 0.13947 0.14308 0.15916 0.15971 0.16029 Eigenvalues --- 0.16049 0.16072 0.16124 0.16317 0.17165 Eigenvalues --- 0.17617 0.18931 0.19121 0.20787 0.21637 Eigenvalues --- 0.24565 0.24916 0.25675 0.26005 0.29471 Eigenvalues --- 0.29513 0.30117 0.32866 0.33808 0.34135 Eigenvalues --- 0.34278 0.34363 0.34546 0.34610 0.34646 Eigenvalues --- 0.34671 0.34699 0.34706 0.34738 0.34757 Eigenvalues --- 0.35038 0.36114 0.36709 0.42093 0.45677 Eigenvalues --- 0.50203 0.81949 0.92344 1.00482 1.01413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.47141271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84675 -1.27871 0.02175 0.61057 -0.20036 Iteration 1 RMS(Cart)= 0.00620422 RMS(Int)= 0.00004311 Iteration 2 RMS(Cart)= 0.00003565 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40663 -0.00001 -0.00030 0.00001 -0.00029 3.40634 R2 3.40940 0.00004 -0.00012 -0.00022 -0.00034 3.40906 R3 3.41232 0.00002 -0.00013 0.00014 0.00001 3.41233 R4 3.42328 0.00015 -0.00028 0.00027 -0.00003 3.42326 R5 2.06299 -0.00001 -0.00001 0.00010 0.00009 2.06308 R6 2.06281 0.00001 0.00002 0.00002 0.00004 2.06285 R7 2.06310 -0.00002 0.00009 -0.00002 0.00008 2.06318 R8 4.99864 -0.00012 -0.00967 -0.01003 -0.01969 4.97895 R9 2.06240 0.00001 0.00007 -0.00001 0.00006 2.06246 R10 2.06254 -0.00002 0.00003 -0.00004 -0.00001 2.06254 R11 2.06295 0.00000 -0.00008 0.00005 -0.00003 2.06292 R12 2.06024 0.00001 -0.00001 -0.00001 -0.00002 2.06023 R13 2.05455 0.00005 0.00006 -0.00003 0.00003 2.05458 R14 2.06366 0.00000 -0.00006 0.00005 0.00000 2.06366 R15 5.12295 0.00009 -0.00616 -0.00388 -0.01004 5.11291 R16 2.06084 0.00001 0.00007 -0.00006 0.00002 2.06085 R17 2.06937 -0.00004 0.00014 -0.00007 0.00007 2.06945 R18 2.89651 0.00002 -0.00022 0.00008 -0.00017 2.89634 R19 4.62782 0.00005 0.00019 -0.00291 -0.00267 4.62515 R20 4.76298 0.00010 0.00764 0.00289 0.01052 4.77349 R21 2.06771 0.00000 0.00005 0.00004 0.00009 2.06780 R22 2.06141 0.00000 0.00014 0.00005 0.00015 2.06155 R23 2.88653 -0.00001 -0.00002 -0.00017 -0.00019 2.88634 R24 4.67849 -0.00011 0.01289 0.00112 0.01397 4.69246 R25 2.06654 0.00000 0.00004 -0.00001 0.00003 2.06657 R26 2.06619 0.00000 -0.00002 -0.00001 -0.00003 2.06615 R27 2.06847 0.00000 -0.00002 0.00006 0.00004 2.06851 R28 3.01529 -0.00013 -0.00055 -0.00013 -0.00064 3.01466 R29 3.00904 -0.00002 -0.00105 -0.00014 -0.00118 3.00786 R30 2.73275 0.00008 -0.00018 -0.00004 -0.00021 2.73253 R31 2.73559 0.00012 -0.00002 0.00006 0.00003 2.73562 R32 2.73724 -0.00006 0.00024 -0.00003 0.00021 2.73745 R33 3.11863 -0.00001 -0.00061 -0.00011 -0.00072 3.11791 R34 2.73702 -0.00015 0.00035 -0.00009 0.00027 2.73728 R35 3.12399 -0.00017 0.00027 -0.00004 0.00024 3.12424 A1 1.90738 0.00000 -0.00032 -0.00029 -0.00061 1.90677 A2 1.89961 -0.00001 0.00027 -0.00025 0.00002 1.89963 A3 1.89609 -0.00001 0.00041 0.00028 0.00069 1.89677 A4 1.88646 0.00000 0.00111 0.00017 0.00128 1.88774 A5 1.90735 0.00004 -0.00019 0.00006 -0.00012 1.90723 A6 1.96636 -0.00001 -0.00127 0.00001 -0.00128 1.96509 A7 1.90658 -0.00007 0.00070 -0.00014 0.00056 1.90714 A8 1.91367 0.00002 -0.00007 0.00011 0.00005 1.91371 A9 1.91083 0.00003 -0.00046 -0.00004 -0.00051 1.91032 A10 1.90895 -0.00002 0.00045 -0.00008 0.00037 1.90932 A11 1.91301 0.00005 -0.00041 0.00010 -0.00031 1.91270 A12 1.91075 0.00000 -0.00021 0.00005 -0.00016 1.91059 A13 2.54684 0.00016 0.00023 0.00101 0.00125 2.54809 A14 1.91609 -0.00004 -0.00026 -0.00015 -0.00041 1.91567 A15 1.91364 0.00003 0.00016 0.00034 0.00050 1.91414 A16 1.91003 -0.00003 0.00054 -0.00039 0.00015 1.91017 A17 1.90920 0.00001 0.00000 0.00011 0.00010 1.90931 A18 1.91129 0.00001 -0.00033 -0.00010 -0.00043 1.91085 A19 1.90351 0.00002 -0.00011 0.00020 0.00010 1.90361 A20 1.92420 0.00003 -0.00010 0.00025 0.00015 1.92435 A21 1.92024 0.00006 -0.00130 -0.00018 -0.00148 1.91875 A22 1.88778 -0.00004 0.00070 0.00004 0.00074 1.88852 A23 1.91412 -0.00002 0.00051 0.00029 0.00080 1.91492 A24 1.90596 0.00000 0.00012 -0.00010 0.00002 1.90597 A25 1.91127 -0.00002 0.00007 -0.00030 -0.00022 1.91105 A26 2.96847 -0.00008 0.00431 0.00004 0.00434 2.97280 A27 1.85875 0.00001 0.00025 0.00016 0.00041 1.85916 A28 1.84486 0.00002 -0.00001 0.00001 0.00000 1.84487 A29 2.00061 -0.00007 -0.00018 -0.00012 -0.00030 2.00031 A30 1.87322 0.00002 -0.00070 0.00031 -0.00039 1.87283 A31 1.93755 0.00001 0.00091 -0.00037 0.00053 1.93807 A32 1.94149 0.00003 -0.00034 0.00006 -0.00027 1.94123 A33 2.19033 0.00006 0.00368 0.00221 0.00588 2.19622 A34 2.68597 -0.00003 -0.00469 -0.00299 -0.00767 2.67830 A35 1.03345 -0.00003 -0.00109 -0.00020 -0.00130 1.03216 A36 1.91263 -0.00003 -0.00041 0.00035 -0.00003 1.91261 A37 1.92190 0.00000 0.00002 0.00050 0.00044 1.92234 A38 1.93875 0.00012 0.00022 -0.00041 -0.00018 1.93857 A39 1.87022 0.00004 -0.00027 0.00011 -0.00015 1.87007 A40 1.92088 -0.00003 0.00053 -0.00047 0.00004 1.92092 A41 1.89818 -0.00010 -0.00009 -0.00006 -0.00011 1.89807 A42 2.45243 -0.00005 -0.00802 -0.00290 -0.01093 2.44151 A43 1.93386 -0.00004 -0.00017 -0.00008 -0.00025 1.93362 A44 1.93371 -0.00008 0.00000 -0.00018 -0.00018 1.93352 A45 1.94563 0.00006 0.00013 0.00011 0.00024 1.94587 A46 1.88086 0.00004 -0.00002 0.00012 0.00010 1.88096 A47 1.88385 -0.00001 0.00000 -0.00003 -0.00002 1.88383 A48 1.88357 0.00002 0.00006 0.00006 0.00012 1.88369 A49 2.42240 -0.00005 -0.00306 -0.00122 -0.00427 2.41813 A50 1.67454 0.00008 0.00191 0.00141 0.00331 1.67785 A51 2.16275 -0.00002 0.00153 0.00026 0.00177 2.16453 A52 2.00713 0.00004 0.00312 0.00085 0.00388 2.01101 A53 1.15305 -0.00002 0.00190 0.00157 0.00344 1.15649 A54 2.09137 -0.00001 0.00249 0.00097 0.00346 2.09484 A55 1.69336 0.00003 -0.00117 -0.00079 -0.00195 1.69140 A56 1.88137 0.00000 0.00004 0.00005 0.00012 1.88148 A57 2.03168 0.00002 -0.00027 0.00028 -0.00002 2.03166 A58 1.78203 0.00004 -0.00023 0.00031 0.00010 1.78214 A59 2.09869 0.00000 0.00011 -0.00002 0.00009 2.09878 A60 1.81643 -0.00003 0.00026 -0.00038 -0.00014 1.81629 A61 1.80983 -0.00005 0.00011 -0.00030 -0.00019 1.80964 A62 1.87939 -0.00008 0.00027 -0.00038 -0.00010 1.87929 A63 2.04282 0.00002 0.00002 0.00017 0.00018 2.04300 A64 1.77975 0.00004 -0.00017 0.00037 0.00021 1.77995 A65 2.09928 0.00003 -0.00015 0.00000 -0.00015 2.09913 A66 1.80808 0.00001 0.00015 -0.00008 0.00007 1.80815 A67 1.80723 0.00000 -0.00015 0.00000 -0.00015 1.80707 A68 1.57880 0.00006 -0.00066 0.00131 0.00067 1.57947 D1 -3.09866 0.00002 -0.00190 -0.00092 -0.00283 -3.10148 D2 -1.00695 -0.00004 -0.00096 -0.00104 -0.00200 -1.00895 D3 1.08958 -0.00001 -0.00154 -0.00094 -0.00248 1.08710 D4 1.12795 0.00004 -0.00321 -0.00082 -0.00404 1.12391 D5 -3.06352 -0.00003 -0.00227 -0.00094 -0.00321 -3.06674 D6 -0.96700 0.00000 -0.00285 -0.00083 -0.00369 -0.97069 D7 -1.01894 0.00006 -0.00208 -0.00085 -0.00292 -1.02186 D8 1.07277 0.00000 -0.00113 -0.00097 -0.00209 1.07068 D9 -3.11389 0.00003 -0.00172 -0.00087 -0.00257 -3.11646 D10 1.13284 0.00002 0.00887 0.00282 0.01169 1.14453 D11 -3.05248 0.00003 0.00881 0.00307 0.01187 -3.04060 D12 -0.96534 0.00005 0.00910 0.00328 0.01238 -0.95295 D13 -3.08553 0.00001 0.00965 0.00246 0.01211 -3.07342 D14 -0.98766 0.00001 0.00959 0.00270 0.01229 -0.97537 D15 1.09948 0.00004 0.00988 0.00292 0.01281 1.11229 D16 -0.93988 0.00002 0.00867 0.00261 0.01128 -0.92860 D17 1.15798 0.00002 0.00861 0.00286 0.01146 1.16945 D18 -3.03806 0.00005 0.00891 0.00307 0.01198 -3.02608 D19 -2.98828 0.00000 0.00229 0.00066 0.00295 -2.98533 D20 -0.87497 0.00003 0.00203 0.00107 0.00308 -0.87189 D21 1.21204 0.00001 0.00178 0.00062 0.00239 1.21443 D22 1.22513 0.00002 0.00189 0.00105 0.00294 1.22807 D23 -2.94474 0.00004 0.00163 0.00146 0.00307 -2.94167 D24 -0.85773 0.00002 0.00138 0.00100 0.00238 -0.85535 D25 -0.88415 -0.00003 0.00217 0.00085 0.00302 -0.88113 D26 1.22916 0.00000 0.00191 0.00126 0.00315 1.23231 D27 -2.96702 -0.00002 0.00166 0.00081 0.00246 -2.96456 D28 0.96626 0.00000 0.00159 0.00012 0.00171 0.96797 D29 -1.02254 -0.00003 0.00227 -0.00030 0.00197 -1.02057 D30 3.11604 -0.00003 0.00283 -0.00031 0.00249 3.11853 D31 3.04599 0.00001 0.00133 -0.00002 0.00132 3.04731 D32 1.05719 -0.00002 0.00202 -0.00045 0.00157 1.05877 D33 -1.08741 -0.00002 0.00258 -0.00046 0.00210 -1.08531 D34 -1.13989 0.00002 0.00179 0.00024 0.00203 -1.13787 D35 -3.12870 0.00000 0.00248 -0.00019 0.00228 -3.12641 D36 1.00988 0.00000 0.00303 -0.00020 0.00281 1.01269 D37 0.46559 0.00000 0.00201 0.00278 0.00479 0.47039 D38 -1.62902 0.00004 0.00139 0.00278 0.00417 -1.62485 D39 2.55920 0.00002 0.00162 0.00270 0.00432 2.56353 D40 0.07784 -0.00001 -0.00183 -0.00287 -0.00470 0.07314 D41 -1.39248 -0.00004 -0.00031 -0.00235 -0.00265 -1.39513 D42 -0.21491 -0.00003 -0.00584 -0.00204 -0.00788 -0.22279 D43 1.90443 0.00002 -0.00647 -0.00166 -0.00813 1.89630 D44 -2.28756 0.00000 -0.00596 -0.00179 -0.00775 -2.29532 D45 -0.69886 0.00002 0.00721 0.00337 0.01058 -0.68828 D46 1.23117 -0.00003 -0.00236 -0.00058 -0.00294 1.22823 D47 -0.36634 -0.00004 -0.00356 -0.00236 -0.00592 -0.37226 D48 -3.08265 -0.00001 -0.00258 -0.00036 -0.00292 -3.08557 D49 1.60302 -0.00002 -0.00377 -0.00213 -0.00590 1.59712 D50 -0.95753 0.00004 -0.00289 -0.00031 -0.00318 -0.96071 D51 -2.55504 0.00003 -0.00409 -0.00208 -0.00616 -2.56120 D52 1.20481 0.00000 -0.00049 -0.00031 -0.00079 1.20402 D53 -0.84822 -0.00003 0.00007 -0.00094 -0.00084 -0.84906 D54 -2.95214 0.00002 0.00004 -0.00093 -0.00088 -2.95302 D55 -2.97153 -0.00003 0.00041 -0.00046 -0.00006 -2.97159 D56 1.25863 -0.00006 0.00097 -0.00110 -0.00012 1.25851 D57 -0.84530 -0.00001 0.00094 -0.00109 -0.00015 -0.84545 D58 -0.88681 0.00001 -0.00009 -0.00028 -0.00038 -0.88718 D59 -2.93983 -0.00002 0.00047 -0.00092 -0.00043 -2.94026 D60 1.23943 0.00003 0.00044 -0.00090 -0.00047 1.23896 D61 0.74220 -0.00001 0.00302 0.00146 0.00451 0.74671 D62 -2.64293 0.00007 0.00549 0.00392 0.00940 -2.63353 D63 -2.93693 -0.00006 -0.00305 -0.00223 -0.00525 -2.94218 D64 -0.03888 0.00002 -0.00059 0.00023 -0.00035 -0.03924 D65 -0.14750 0.00006 0.00341 0.00294 0.00635 -0.14115 D66 1.93954 0.00004 0.00642 0.00418 0.01063 1.95017 D67 -2.04418 0.00000 -0.00240 -0.00151 -0.00393 -2.04811 D68 0.04286 -0.00002 0.00062 -0.00027 0.00035 0.04321 D69 -1.54551 -0.00001 0.00373 0.00070 0.00447 -1.54104 D70 2.65857 0.00000 0.00437 -0.00006 0.00435 2.66292 D71 0.58265 0.00007 0.00395 0.00047 0.00445 0.58710 D72 1.05287 0.00000 -0.00019 -0.00080 -0.00102 1.05185 D73 3.13966 -0.00002 -0.00032 -0.00082 -0.00117 3.13848 D74 -1.04557 -0.00001 -0.00016 -0.00079 -0.00098 -1.04655 D75 -3.10890 0.00002 -0.00020 -0.00095 -0.00115 -3.11004 D76 -1.02211 0.00000 -0.00033 -0.00097 -0.00130 -1.02341 D77 1.07586 0.00002 -0.00017 -0.00094 -0.00111 1.07475 D78 -1.06502 -0.00001 -0.00028 -0.00113 -0.00138 -1.06640 D79 1.02177 -0.00003 -0.00041 -0.00115 -0.00153 1.02024 D80 3.11973 -0.00002 -0.00026 -0.00111 -0.00134 3.11839 D81 1.06016 0.00013 0.00645 0.00437 0.01080 1.07096 D82 -0.23592 0.00005 0.00565 0.00278 0.00840 -0.22752 D83 2.18297 0.00008 0.00557 0.00310 0.00865 2.19162 D84 -2.14304 0.00006 0.00544 0.00306 0.00847 -2.13456 D85 -3.08431 -0.00005 0.00291 -0.00020 0.00271 -3.08160 D86 -0.66542 -0.00002 0.00284 0.00012 0.00296 -0.66246 D87 1.29176 -0.00004 0.00271 0.00008 0.00278 1.29454 D88 0.06106 -0.00003 0.00099 -0.00034 0.00064 0.06170 D89 -2.36835 0.00000 0.00090 -0.00010 0.00079 -2.36756 D90 1.95738 -0.00003 0.00118 -0.00040 0.00077 1.95815 D91 3.01004 0.00002 0.00202 0.00128 0.00332 3.01336 D92 0.58062 0.00005 0.00192 0.00153 0.00347 0.58410 D93 -1.37683 0.00002 0.00221 0.00122 0.00345 -1.37338 D94 -0.05181 -0.00009 -0.00910 -0.00464 -0.01380 -0.06560 D95 -2.43776 -0.00013 -0.00884 -0.00512 -0.01400 -2.45176 D96 1.83153 -0.00005 -0.00924 -0.00443 -0.01370 1.81784 D97 1.09921 0.00003 0.00035 0.00168 0.00204 1.10125 D98 -2.78196 -0.00001 0.00054 0.00149 0.00205 -2.77991 D99 -0.77742 0.00001 0.00039 0.00143 0.00182 -0.77560 D100 -0.05945 0.00003 -0.00084 0.00042 -0.00042 -0.05988 D101 2.34256 0.00000 -0.00065 0.00024 -0.00042 2.34215 D102 -1.93609 0.00001 -0.00081 0.00018 -0.00064 -1.93673 D103 -0.55444 0.00004 -0.00327 -0.00125 -0.00451 -0.55896 D104 1.39612 -0.00003 -0.00298 -0.00156 -0.00453 1.39159 D105 -2.68289 0.00000 -0.00315 -0.00159 -0.00474 -2.68762 Item Value Threshold Converged? Maximum Force 0.000172 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.032375 0.000006 NO RMS Displacement 0.006204 0.000004 NO Predicted change in Energy=-4.010673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160371 -0.599450 -0.029434 2 6 0 0.079413 -2.346759 0.405970 3 1 0 1.049077 -2.667231 0.791896 4 1 0 -0.683800 -2.499314 1.171378 5 1 0 -0.172858 -2.931205 -0.481036 6 6 0 -1.460502 -0.053813 -0.603414 7 1 0 -2.178639 -0.104264 0.216889 8 1 0 -1.395327 0.973796 -0.965396 9 1 0 -1.793307 -0.698757 -1.418880 10 6 0 1.336741 -0.389720 -1.383251 11 1 0 1.523516 0.669692 -1.560312 12 1 0 2.270878 -0.891860 -1.143817 13 1 0 0.904533 -0.833490 -2.282593 14 6 0 0.621547 0.345250 1.445837 15 1 0 1.555609 -0.084229 1.809689 16 1 0 -0.150027 0.125979 2.191388 17 6 0 0.761242 1.854648 1.219329 18 1 0 -0.223936 2.288952 1.024008 19 1 0 1.377646 2.047100 0.340051 20 6 0 1.403199 2.534125 2.427266 21 1 0 2.402454 2.130871 2.613816 22 1 0 1.503441 3.609867 2.259429 23 1 0 0.806445 2.388641 3.333295 24 7 0 3.739630 0.105264 0.721334 25 8 0 3.763514 2.352374 -0.276755 26 8 0 3.267140 -1.931352 2.008680 27 16 0 4.619282 1.218064 -0.008617 28 16 0 4.319411 -1.274947 1.262027 29 8 0 5.958716 1.419657 0.504910 30 8 0 5.677045 -1.266660 1.766941 31 9 0 4.868009 0.543493 -1.493656 32 9 0 4.427687 -2.168584 -0.124698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802559 0.000000 3 H 2.395851 1.091737 0.000000 4 H 2.400845 1.091613 1.781872 0.000000 5 H 2.398347 1.091786 1.784143 1.782713 0.000000 6 C 1.803997 2.940714 3.882633 3.119877 3.154741 7 H 2.403509 3.187999 4.161441 2.980245 3.535796 8 H 2.402358 3.883502 4.724433 4.139392 4.120445 9 H 2.399434 3.090804 4.103849 3.344017 2.913628 10 C 1.805728 2.934653 3.162447 3.880606 3.090636 11 H 2.410908 3.879520 4.110114 4.730431 4.124195 12 H 2.404494 3.053046 2.896847 4.083401 3.251162 13 H 2.384382 3.193615 3.582735 4.150626 2.967624 14 C 1.811509 2.936349 3.112148 3.141784 3.883179 15 H 2.365272 3.044442 2.822123 3.354852 4.042313 16 H 2.356830 3.058562 3.346409 2.866618 4.060635 17 C 2.818342 4.333390 4.551147 4.587748 5.164124 18 H 3.098435 4.686557 5.122323 4.812555 5.433030 19 H 2.936410 4.582112 4.747320 5.060687 5.278425 20 C 4.171245 5.446199 5.463876 5.591809 6.388428 21 H 4.412296 5.506385 5.307806 5.748409 6.467995 22 H 4.976051 6.398794 6.462358 6.579512 7.287370 23 H 4.544672 5.614430 5.663870 5.548587 6.618831 24 N 3.724428 4.416906 3.864037 5.152970 5.096411 25 O 4.664448 6.010039 5.805740 6.739034 6.591887 26 O 3.947136 3.592053 2.634746 4.078430 4.362566 27 S 4.815151 5.787077 5.336919 6.582855 6.356432 28 S 4.407015 4.456366 3.585326 5.151643 5.095287 29 O 6.163045 6.982971 6.394495 7.741159 7.582763 30 O 5.840019 5.861087 4.932585 6.506496 6.484249 31 F 5.060842 5.907012 5.487872 6.869038 6.205584 32 F 4.547663 4.384158 3.536070 5.283606 4.676920 6 7 8 9 10 6 C 0.000000 7 H 1.091404 0.000000 8 H 1.091447 1.781456 0.000000 9 H 1.091648 1.782594 1.778052 0.000000 10 C 2.923277 3.872961 3.081878 3.145469 0.000000 11 H 3.216127 4.178924 2.994336 3.590817 1.090225 12 H 3.862325 4.719113 4.117471 4.078057 1.087238 13 H 3.003486 4.035484 3.207904 2.835929 1.092040 14 C 2.948492 3.090860 3.205759 3.889482 3.009222 15 H 3.862760 4.059805 4.186709 4.692178 3.214979 16 H 3.092021 2.840234 3.497835 4.051493 3.905697 17 C 3.449748 3.672209 3.193699 4.472778 3.484510 18 H 3.109043 3.193711 2.656976 4.166178 3.925034 19 H 3.655003 4.158209 3.247392 4.548463 2.984884 20 C 4.907467 4.967537 4.666533 5.954999 4.803470 21 H 5.481408 5.632716 5.345345 6.470999 4.844137 22 H 5.513926 5.614664 5.074566 6.554597 5.412356 23 H 5.157743 4.983702 5.032726 6.234894 5.499664 24 N 5.368578 5.943422 5.474229 5.986681 3.232362 25 O 5.760797 6.448871 5.384083 6.441437 3.825264 26 O 5.718286 6.017082 6.246888 6.235029 4.196220 27 S 6.239810 6.929007 6.095131 6.839908 3.905082 28 S 6.195033 6.684869 6.532725 6.699596 4.083803 29 O 7.644887 8.283830 7.512826 8.263323 5.310523 30 O 7.618016 8.091082 7.905932 8.141138 5.434241 31 F 6.418673 7.280165 6.300286 6.776571 3.654167 32 F 6.274726 6.929765 6.669993 6.521968 3.781833 11 12 13 14 15 11 H 0.000000 12 H 1.780580 0.000000 13 H 1.778872 1.779639 0.000000 14 C 3.155272 3.310143 3.920548 0.000000 15 H 3.453453 3.144372 4.210946 1.090556 0.000000 16 H 4.143866 4.245041 4.695656 1.095104 1.760419 17 C 3.116342 3.925146 4.417021 1.532678 2.176876 18 H 3.514869 4.587061 4.685798 2.161193 3.068560 19 H 2.351576 3.411336 3.924270 2.165812 2.595009 20 C 4.403563 5.024229 5.811392 2.522966 2.694514 21 H 4.508982 4.824316 5.916588 2.779253 2.504083 22 H 4.820317 5.695313 6.382169 3.478131 3.721738 23 H 5.236064 5.740278 6.475334 2.787854 2.999618 24 N 3.230426 2.574933 4.235872 3.210131 2.447523 25 O 3.081644 3.674890 4.727250 4.107046 3.894243 26 O 4.747985 3.465735 5.020183 3.535375 2.526024 27 S 3.506029 3.354917 4.814479 4.342710 3.793191 28 S 4.423150 3.182975 4.941722 4.041414 3.058815 29 O 4.949606 4.654199 6.196097 5.524950 4.832336 30 O 5.663204 4.496105 6.274013 5.315960 4.287914 31 F 3.347537 2.987929 4.269385 5.168401 4.719970 32 F 4.307088 2.705633 4.341843 4.824173 4.041685 16 17 18 19 20 16 H 0.000000 17 C 2.182568 0.000000 18 H 2.459002 1.094233 0.000000 19 H 3.074401 1.090927 1.758225 0.000000 20 C 2.875294 1.527387 2.162593 2.143435 0.000000 21 H 3.273101 2.171283 3.074150 2.495447 1.093583 22 H 3.856949 2.171051 2.500982 2.478322 1.093362 23 H 2.708953 2.180836 2.530697 3.066339 1.094609 24 N 4.158234 3.489862 4.535411 3.081407 3.777364 25 O 5.134624 3.391111 4.194730 2.483145 3.593863 26 O 3.992871 4.608296 5.564904 4.709840 4.856951 27 S 5.364604 4.098483 5.066545 3.364086 4.243670 28 S 4.775163 4.738856 5.779276 4.532110 4.936710 29 O 6.467963 5.264347 6.265008 4.626777 5.068553 30 O 6.006194 5.848724 6.929351 5.612651 5.757409 31 F 6.239756 5.093619 5.942488 4.219710 5.598317 32 F 5.620030 5.606748 6.544215 5.224053 6.146179 21 22 23 24 25 21 H 0.000000 22 H 1.766705 0.000000 23 H 1.769559 1.769289 0.000000 24 N 3.077760 4.432665 4.543096 0.000000 25 O 3.202646 3.622354 4.666694 2.458913 0.000000 26 O 4.197085 5.820534 5.145091 2.455262 4.880564 27 S 3.553125 4.535771 5.203494 1.595287 1.445993 28 S 4.135415 5.725898 5.482058 1.591690 3.979237 29 O 4.195272 5.265438 5.956894 2.588207 2.509955 30 O 4.794097 6.437549 6.287880 2.594041 4.575555 31 F 5.046787 5.899883 6.572696 2.524177 2.443933 32 F 5.485101 6.901143 6.770481 2.521820 4.572013 26 27 28 29 30 26 O 0.000000 27 S 3.977008 0.000000 28 S 1.447630 2.814171 0.000000 29 O 4.553588 1.448597 3.243676 0.000000 30 O 2.511552 3.231922 1.448508 2.981335 0.000000 31 F 4.577554 1.649925 3.346860 2.439584 3.816109 32 F 2.440174 3.394049 1.653275 3.951699 2.439808 31 32 31 F 0.000000 32 F 3.069738 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627617 -0.429848 -0.378369 2 6 0 -2.780057 -2.180082 0.024946 3 1 0 -1.812195 -2.558332 0.359699 4 1 0 -3.515357 -2.310581 0.821139 5 1 0 -3.101674 -2.730757 -0.861235 6 6 0 -4.241795 0.210754 -0.866697 7 1 0 -4.924359 0.178659 -0.015674 8 1 0 -4.139336 1.241567 -1.210476 9 1 0 -4.643723 -0.397815 -1.678973 10 6 0 -1.503345 -0.250158 -1.779931 11 1 0 -1.269684 0.802029 -1.943927 12 1 0 -0.586913 -0.804680 -1.593533 13 1 0 -1.997693 -0.650896 -2.667390 14 6 0 -2.052631 0.456599 1.093081 15 1 0 -1.126949 -0.028170 1.405212 16 1 0 -2.800630 0.260363 1.868477 17 6 0 -1.844691 1.961589 0.890923 18 1 0 -2.813614 2.449999 0.749543 19 1 0 -1.258845 2.141994 -0.011496 20 6 0 -1.115068 2.579995 2.081778 21 1 0 -0.130873 2.122064 2.214382 22 1 0 -0.966475 3.652705 1.931272 23 1 0 -1.677671 2.444878 3.010966 24 7 0 1.013367 0.073803 0.222411 25 8 0 1.109867 2.338635 -0.730207 26 8 0 0.493161 -1.964425 1.488634 27 16 0 1.916448 1.156294 -0.524315 28 16 0 1.543929 -1.346070 0.708149 29 8 0 3.286096 1.277510 -0.068458 30 8 0 2.921277 -1.418595 1.150674 31 9 0 2.063337 0.503464 -2.032456 32 9 0 1.543657 -2.212652 -0.699812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5027587 0.2833785 0.2414220 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.1352412107 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1851.0638021722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.0874836762 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000569 0.000228 -0.000343 Ang= 0.08 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17743872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1281. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2421 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-11 for 1185 1179. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62394362 A.U. after 10 cycles NFock= 10 Conv=0.46D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.86 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000022007 0.000023492 -0.000039188 2 6 -0.000036663 -0.000240246 -0.000180220 3 1 0.000111438 0.000279541 0.000066244 4 1 0.000039943 0.000017545 0.000047459 5 1 -0.000005736 0.000012379 0.000033683 6 6 -0.000067587 0.000076052 -0.000121987 7 1 0.000008882 0.000003094 0.000025777 8 1 -0.000021262 -0.000017062 0.000022959 9 1 0.000000375 -0.000031826 0.000028983 10 6 -0.000069263 0.000063116 0.000149732 11 1 0.000026525 -0.000033068 -0.000014399 12 1 -0.000012304 -0.000037786 -0.000251762 13 1 -0.000031593 -0.000016486 0.000020844 14 6 -0.000183527 -0.000214993 0.000496689 15 1 0.000011842 0.000211086 -0.000341401 16 1 0.000010726 0.000020721 -0.000064522 17 6 -0.000011947 0.000044088 -0.000066032 18 1 0.000019053 -0.000012426 0.000015921 19 1 0.000164040 -0.000034365 -0.000081310 20 6 0.000016671 0.000064246 0.000050064 21 1 -0.000000120 -0.000018578 -0.000009679 22 1 0.000004901 0.000003628 -0.000029271 23 1 0.000022180 0.000000687 -0.000005830 24 7 -0.000064803 0.000331462 0.000292962 25 8 -0.000181169 0.000198052 0.000168142 26 8 -0.000182914 -0.000136211 0.000074575 27 16 0.000172074 -0.000165008 0.000030997 28 16 0.000606711 -0.000402580 -0.000189012 29 8 -0.000105244 -0.000059231 -0.000134811 30 8 -0.000301442 0.000051983 -0.000111705 31 9 -0.000010156 -0.000069709 -0.000102266 32 9 0.000048361 0.000088403 0.000218366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606711 RMS 0.000146498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319467 RMS 0.000057005 Search for a local minimum. Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -1.02D-05 DEPred=-4.01D-06 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.9360D-01 2.0253D-01 Trust test= 2.55D+00 RLast= 6.75D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00082 0.00205 0.00222 0.00320 0.00400 Eigenvalues --- 0.00513 0.00724 0.00874 0.01129 0.01380 Eigenvalues --- 0.01762 0.02168 0.02501 0.02988 0.03617 Eigenvalues --- 0.03755 0.04070 0.04170 0.04560 0.04817 Eigenvalues --- 0.04963 0.05234 0.05458 0.05487 0.05523 Eigenvalues --- 0.05618 0.06109 0.06136 0.06194 0.06367 Eigenvalues --- 0.06688 0.06900 0.07304 0.07436 0.08553 Eigenvalues --- 0.08686 0.09418 0.10251 0.10874 0.10953 Eigenvalues --- 0.11498 0.11653 0.12057 0.13036 0.13709 Eigenvalues --- 0.13905 0.14346 0.15740 0.15912 0.16009 Eigenvalues --- 0.16035 0.16072 0.16077 0.16406 0.16709 Eigenvalues --- 0.17703 0.18808 0.19489 0.20755 0.22104 Eigenvalues --- 0.24696 0.24903 0.25681 0.26026 0.29496 Eigenvalues --- 0.29787 0.30234 0.32784 0.33877 0.34123 Eigenvalues --- 0.34310 0.34386 0.34540 0.34614 0.34646 Eigenvalues --- 0.34671 0.34701 0.34705 0.34734 0.34756 Eigenvalues --- 0.35077 0.35889 0.36672 0.42622 0.46730 Eigenvalues --- 0.50253 0.81767 0.92400 1.00603 1.02874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.13073672D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.17830 -2.56731 0.29906 0.30608 -0.21614 Iteration 1 RMS(Cart)= 0.01315206 RMS(Int)= 0.00019168 Iteration 2 RMS(Cart)= 0.00017368 RMS(Int)= 0.00007863 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40634 0.00000 -0.00033 0.00004 -0.00028 3.40606 R2 3.40906 0.00009 -0.00040 0.00019 -0.00021 3.40885 R3 3.41233 0.00000 0.00014 -0.00006 0.00012 3.41245 R4 3.42326 0.00017 0.00052 0.00006 0.00061 3.42387 R5 2.06308 -0.00004 0.00019 0.00006 0.00018 2.06327 R6 2.06285 0.00000 0.00008 -0.00002 0.00006 2.06290 R7 2.06318 -0.00003 0.00005 -0.00001 0.00004 2.06322 R8 4.97895 -0.00013 -0.03616 -0.01305 -0.04929 4.92966 R9 2.06246 0.00001 0.00008 0.00005 0.00013 2.06258 R10 2.06254 -0.00003 -0.00008 -0.00002 -0.00009 2.06244 R11 2.06292 0.00000 -0.00004 0.00002 -0.00002 2.06290 R12 2.06023 -0.00003 0.00000 -0.00017 -0.00017 2.06005 R13 2.05458 0.00005 0.00010 -0.00004 0.00014 2.05472 R14 2.06366 0.00000 0.00002 0.00000 0.00002 2.06367 R15 5.11291 0.00011 -0.01842 -0.00265 -0.02098 5.09192 R16 2.06085 -0.00002 -0.00006 -0.00015 -0.00027 2.06059 R17 2.06945 -0.00006 0.00000 -0.00007 -0.00007 2.06938 R18 2.89634 0.00010 -0.00016 0.00030 0.00016 2.89651 R19 4.62515 0.00000 -0.00617 -0.00509 -0.01151 4.61364 R20 4.77349 0.00012 0.01759 0.00500 0.02252 4.79602 R21 2.06780 -0.00002 0.00013 -0.00003 0.00010 2.06790 R22 2.06155 0.00003 0.00030 0.00010 0.00049 2.06204 R23 2.88634 0.00003 -0.00036 0.00029 -0.00007 2.88628 R24 4.69246 -0.00011 0.02129 0.00142 0.02279 4.71525 R25 2.06657 0.00000 0.00003 0.00006 0.00009 2.06667 R26 2.06615 0.00001 -0.00005 0.00002 -0.00003 2.06612 R27 2.06851 -0.00002 0.00007 -0.00009 -0.00002 2.06849 R28 3.01466 -0.00005 -0.00103 -0.00024 -0.00134 3.01332 R29 3.00786 0.00018 -0.00143 0.00016 -0.00115 3.00671 R30 2.73253 0.00017 -0.00024 0.00007 -0.00013 2.73240 R31 2.73562 0.00011 0.00023 0.00002 0.00041 2.73603 R32 2.73745 -0.00015 0.00020 0.00000 0.00020 2.73765 R33 3.11791 0.00011 -0.00098 0.00019 -0.00079 3.11712 R34 2.73728 -0.00032 0.00017 -0.00016 0.00001 2.73729 R35 3.12424 -0.00017 0.00010 -0.00014 -0.00003 3.12420 A1 1.90677 0.00002 -0.00101 -0.00021 -0.00130 1.90547 A2 1.89963 -0.00003 -0.00030 -0.00049 -0.00075 1.89888 A3 1.89677 -0.00002 0.00136 0.00026 0.00167 1.89844 A4 1.88774 -0.00003 0.00176 0.00025 0.00205 1.88979 A5 1.90723 0.00003 -0.00005 0.00012 0.00014 1.90737 A6 1.96509 0.00004 -0.00178 0.00005 -0.00185 1.96324 A7 1.90714 -0.00010 0.00051 -0.00031 0.00027 1.90741 A8 1.91371 0.00002 0.00015 0.00000 0.00013 1.91384 A9 1.91032 0.00003 -0.00067 -0.00007 -0.00075 1.90957 A10 1.90932 -0.00002 0.00033 0.00006 0.00032 1.90965 A11 1.91270 0.00006 -0.00030 0.00018 -0.00009 1.91262 A12 1.91059 0.00000 -0.00003 0.00014 0.00012 1.91071 A13 2.54809 0.00018 0.00272 0.00171 0.00425 2.55234 A14 1.91567 -0.00003 -0.00077 -0.00015 -0.00092 1.91475 A15 1.91414 0.00004 0.00101 0.00033 0.00133 1.91548 A16 1.91017 -0.00003 -0.00017 -0.00003 -0.00020 1.90997 A17 1.90931 0.00000 0.00021 -0.00011 0.00009 1.90940 A18 1.91085 0.00002 -0.00068 -0.00008 -0.00076 1.91009 A19 1.90361 0.00002 0.00041 0.00005 0.00046 1.90407 A20 1.92435 0.00002 0.00058 0.00022 0.00079 1.92514 A21 1.91875 0.00012 -0.00183 -0.00001 -0.00184 1.91691 A22 1.88852 -0.00007 0.00069 -0.00004 0.00065 1.88917 A23 1.91492 -0.00006 0.00115 0.00011 0.00122 1.91614 A24 1.90597 0.00002 -0.00003 -0.00002 -0.00005 1.90592 A25 1.91105 -0.00002 -0.00057 -0.00025 -0.00079 1.91026 A26 2.97280 -0.00017 0.00605 0.00061 0.00660 2.97940 A27 1.85916 -0.00001 0.00086 -0.00029 0.00043 1.85960 A28 1.84487 0.00000 0.00013 0.00018 0.00034 1.84521 A29 2.00031 -0.00001 -0.00136 0.00051 -0.00080 1.99951 A30 1.87283 0.00004 0.00015 0.00047 0.00075 1.87358 A31 1.93807 -0.00004 0.00029 -0.00074 -0.00055 1.93753 A32 1.94123 0.00002 0.00004 -0.00008 -0.00003 1.94120 A33 2.19622 0.00003 0.01062 0.00326 0.01417 2.21039 A34 2.67830 -0.00003 -0.01398 -0.00339 -0.01729 2.66101 A35 1.03216 0.00000 -0.00201 -0.00020 -0.00210 1.03005 A36 1.91261 -0.00003 0.00014 -0.00003 0.00014 1.91274 A37 1.92234 0.00003 0.00070 0.00026 0.00088 1.92322 A38 1.93857 0.00007 0.00005 -0.00051 -0.00045 1.93812 A39 1.87007 0.00002 -0.00019 0.00026 0.00009 1.87016 A40 1.92092 -0.00001 -0.00025 0.00049 0.00022 1.92114 A41 1.89807 -0.00009 -0.00046 -0.00044 -0.00087 1.89720 A42 2.44151 0.00000 -0.01877 -0.00523 -0.02399 2.41752 A43 1.93362 -0.00002 -0.00053 0.00007 -0.00045 1.93316 A44 1.93352 -0.00004 -0.00069 0.00030 -0.00039 1.93313 A45 1.94587 0.00002 0.00068 -0.00030 0.00037 1.94624 A46 1.88096 0.00002 0.00025 -0.00007 0.00018 1.88114 A47 1.88383 0.00000 -0.00004 0.00001 -0.00003 1.88380 A48 1.88369 0.00002 0.00035 0.00000 0.00035 1.88404 A49 2.41813 0.00005 -0.00705 -0.00139 -0.00872 2.40941 A50 1.67785 0.00007 0.00594 0.00218 0.00808 1.68593 A51 2.16453 -0.00011 0.00262 -0.00016 0.00272 2.16725 A52 2.01101 -0.00001 0.00602 0.00130 0.00713 2.01814 A53 1.15649 -0.00003 0.00643 0.00158 0.00801 1.16450 A54 2.09484 0.00000 0.00621 0.00148 0.00774 2.10257 A55 1.69140 0.00005 -0.00337 -0.00154 -0.00507 1.68633 A56 1.88148 -0.00004 0.00001 -0.00025 -0.00052 1.88096 A57 2.03166 0.00001 0.00021 -0.00056 -0.00024 2.03142 A58 1.78214 -0.00001 0.00050 -0.00058 -0.00003 1.78210 A59 2.09878 0.00003 0.00015 0.00049 0.00073 2.09951 A60 1.81629 0.00003 -0.00036 0.00075 0.00046 1.81675 A61 1.80964 -0.00003 -0.00057 0.00018 -0.00040 1.80924 A62 1.87929 -0.00011 -0.00060 -0.00046 -0.00096 1.87833 A63 2.04300 -0.00001 0.00037 -0.00034 -0.00001 2.04299 A64 1.77995 0.00006 0.00057 0.00010 0.00058 1.78053 A65 2.09913 0.00006 -0.00011 0.00042 0.00027 2.09941 A66 1.80815 0.00002 0.00003 0.00059 0.00059 1.80875 A67 1.80707 0.00000 -0.00011 -0.00018 -0.00020 1.80687 A68 1.57947 0.00009 0.00224 0.00091 0.00300 1.58247 D1 -3.10148 0.00002 -0.00492 -0.00156 -0.00641 -3.10789 D2 -1.00895 -0.00005 -0.00411 -0.00168 -0.00577 -1.01472 D3 1.08710 -0.00001 -0.00446 -0.00155 -0.00601 1.08109 D4 1.12391 0.00007 -0.00629 -0.00146 -0.00771 1.11621 D5 -3.06674 0.00000 -0.00548 -0.00157 -0.00707 -3.07380 D6 -0.97069 0.00003 -0.00583 -0.00145 -0.00731 -0.97800 D7 -1.02186 0.00005 -0.00477 -0.00138 -0.00602 -1.02787 D8 1.07068 -0.00002 -0.00396 -0.00150 -0.00538 1.06530 D9 -3.11646 0.00002 -0.00431 -0.00137 -0.00562 -3.12208 D10 1.14453 0.00002 0.01864 0.00208 0.02073 1.16526 D11 -3.04060 0.00001 0.01905 0.00205 0.02110 -3.01950 D12 -0.95295 0.00004 0.02006 0.00229 0.02236 -0.93059 D13 -3.07342 -0.00003 0.01873 0.00152 0.02028 -3.05314 D14 -0.97537 -0.00003 0.01913 0.00148 0.02065 -0.95472 D15 1.11229 -0.00001 0.02014 0.00173 0.02190 1.13419 D16 -0.92860 0.00001 0.01762 0.00181 0.01939 -0.90921 D17 1.16945 0.00001 0.01802 0.00178 0.01976 1.18921 D18 -3.02608 0.00004 0.01903 0.00202 0.02102 -3.00507 D19 -2.98533 0.00000 0.00436 0.00075 0.00507 -2.98026 D20 -0.87189 0.00001 0.00497 0.00101 0.00592 -0.86598 D21 1.21443 0.00001 0.00363 0.00067 0.00428 1.21871 D22 1.22807 0.00001 0.00474 0.00113 0.00589 1.23396 D23 -2.94167 0.00002 0.00535 0.00139 0.00673 -2.93494 D24 -0.85535 0.00002 0.00401 0.00106 0.00509 -0.85026 D25 -0.88113 -0.00003 0.00472 0.00077 0.00548 -0.87566 D26 1.23231 -0.00002 0.00534 0.00104 0.00632 1.23862 D27 -2.96456 -0.00002 0.00400 0.00070 0.00468 -2.95988 D28 0.96797 0.00001 0.00318 0.00038 0.00372 0.97169 D29 -1.02057 -0.00003 0.00258 -0.00010 0.00253 -1.01804 D30 3.11853 -0.00005 0.00330 -0.00046 0.00282 3.12135 D31 3.04731 0.00003 0.00273 0.00035 0.00321 3.05052 D32 1.05877 -0.00001 0.00213 -0.00013 0.00202 1.06079 D33 -1.08531 -0.00003 0.00284 -0.00048 0.00231 -1.08300 D34 -1.13787 0.00004 0.00376 0.00078 0.00471 -1.13316 D35 -3.12641 0.00000 0.00316 0.00030 0.00351 -3.12290 D36 1.01269 -0.00002 0.00388 -0.00005 0.00381 1.01650 D37 0.47039 0.00000 0.00838 0.00416 0.01254 0.48292 D38 -1.62485 0.00005 0.00768 0.00432 0.01202 -1.61283 D39 2.56353 0.00002 0.00770 0.00400 0.01173 2.57526 D40 0.07314 0.00000 -0.00847 -0.00434 -0.01295 0.06019 D41 -1.39513 -0.00004 -0.00508 -0.00265 -0.00776 -1.40289 D42 -0.22279 -0.00002 -0.01317 -0.00345 -0.01662 -0.23941 D43 1.89630 0.00004 -0.01289 -0.00312 -0.01603 1.88027 D44 -2.29532 0.00001 -0.01256 -0.00324 -0.01583 -2.31114 D45 -0.68828 0.00005 0.01840 0.00655 0.02494 -0.66333 D46 1.22823 -0.00001 -0.00508 -0.00054 -0.00579 1.22244 D47 -0.37226 -0.00004 -0.01129 -0.00401 -0.01517 -0.38742 D48 -3.08557 0.00000 -0.00447 -0.00026 -0.00486 -3.09044 D49 1.59712 -0.00002 -0.01068 -0.00373 -0.01424 1.58289 D50 -0.96071 0.00003 -0.00416 -0.00050 -0.00475 -0.96546 D51 -2.56120 0.00001 -0.01037 -0.00397 -0.01412 -2.57532 D52 1.20402 0.00001 -0.00154 0.00044 -0.00100 1.20301 D53 -0.84906 -0.00001 -0.00181 -0.00002 -0.00172 -0.85078 D54 -2.95302 0.00003 -0.00173 0.00070 -0.00093 -2.95395 D55 -2.97159 -0.00003 -0.00117 -0.00014 -0.00142 -2.97302 D56 1.25851 -0.00006 -0.00144 -0.00059 -0.00214 1.25637 D57 -0.84545 -0.00002 -0.00136 0.00012 -0.00135 -0.84679 D58 -0.88718 0.00001 -0.00077 -0.00010 -0.00086 -0.88805 D59 -2.94026 -0.00002 -0.00103 -0.00055 -0.00158 -2.94184 D60 1.23896 0.00002 -0.00095 0.00016 -0.00078 1.23818 D61 0.74671 0.00001 0.00829 0.00057 0.00882 0.75553 D62 -2.63353 0.00006 0.01723 0.00400 0.02121 -2.61232 D63 -2.94218 -0.00002 -0.00936 -0.00357 -0.01291 -2.95509 D64 -0.03924 0.00003 -0.00042 -0.00014 -0.00052 -0.03976 D65 -0.14115 0.00004 0.01211 0.00470 0.01668 -0.12447 D66 1.95017 0.00002 0.01972 0.00683 0.02644 1.97661 D67 -2.04811 -0.00001 -0.00722 -0.00198 -0.00928 -2.05739 D68 0.04321 -0.00003 0.00040 0.00014 0.00048 0.04369 D69 -1.54104 -0.00001 0.00527 -0.00017 0.00514 -1.53590 D70 2.66292 -0.00001 0.00483 -0.00043 0.00443 2.66736 D71 0.58710 0.00004 0.00547 -0.00091 0.00459 0.59169 D72 1.05185 0.00001 -0.00312 0.00060 -0.00255 1.04930 D73 3.13848 0.00000 -0.00360 0.00075 -0.00288 3.13560 D74 -1.04655 0.00001 -0.00316 0.00074 -0.00245 -1.04900 D75 -3.11004 0.00001 -0.00308 0.00056 -0.00252 -3.11257 D76 -1.02341 0.00000 -0.00356 0.00070 -0.00286 -1.02627 D77 1.07475 0.00001 -0.00313 0.00070 -0.00243 1.07232 D78 -1.06640 -0.00002 -0.00371 0.00089 -0.00280 -1.06919 D79 1.02024 -0.00003 -0.00419 0.00103 -0.00313 1.01711 D80 3.11839 -0.00002 -0.00376 0.00103 -0.00270 3.11569 D81 1.07096 0.00010 0.02148 0.00828 0.02973 1.10069 D82 -0.22752 0.00007 0.01382 0.00653 0.02038 -0.20713 D83 2.19162 0.00009 0.01428 0.00641 0.02067 2.21229 D84 -2.13456 0.00006 0.01400 0.00603 0.02006 -2.11450 D85 -3.08160 -0.00001 0.00329 0.00226 0.00560 -3.07600 D86 -0.66246 0.00000 0.00376 0.00214 0.00589 -0.65657 D87 1.29454 -0.00003 0.00347 0.00176 0.00528 1.29982 D88 0.06170 -0.00005 0.00080 0.00027 0.00101 0.06271 D89 -2.36756 -0.00001 0.00126 0.00051 0.00170 -2.36586 D90 1.95815 -0.00004 0.00087 0.00081 0.00158 1.95972 D91 3.01336 0.00002 0.00597 0.00270 0.00867 3.02203 D92 0.58410 0.00006 0.00644 0.00294 0.00936 0.59346 D93 -1.37338 0.00003 0.00604 0.00324 0.00924 -1.36414 D94 -0.06560 -0.00009 -0.02414 -0.00882 -0.03295 -0.09856 D95 -2.45176 -0.00010 -0.02465 -0.00816 -0.03275 -2.48451 D96 1.81784 -0.00010 -0.02373 -0.00924 -0.03299 1.78485 D97 1.10125 0.00003 0.00439 0.00066 0.00497 1.10622 D98 -2.77991 -0.00004 0.00413 0.00003 0.00409 -2.77582 D99 -0.77560 0.00000 0.00396 0.00047 0.00443 -0.77117 D100 -0.05988 0.00005 -0.00042 -0.00011 -0.00045 -0.06033 D101 2.34215 -0.00003 -0.00068 -0.00074 -0.00133 2.34082 D102 -1.93673 0.00001 -0.00085 -0.00030 -0.00099 -1.93772 D103 -0.55896 0.00005 -0.00770 -0.00214 -0.00989 -0.56885 D104 1.39159 -0.00004 -0.00815 -0.00240 -0.01054 1.38105 D105 -2.68762 0.00004 -0.00830 -0.00173 -0.01004 -2.69767 Item Value Threshold Converged? Maximum Force 0.000319 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.078614 0.000006 NO RMS Displacement 0.013129 0.000004 NO Predicted change in Energy=-1.101362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.162003 -0.598803 -0.028283 2 6 0 0.086566 -2.346063 0.407685 3 1 0 1.059556 -2.665637 0.786187 4 1 0 -0.670975 -2.499792 1.178517 5 1 0 -0.171461 -2.930188 -0.477905 6 6 0 -1.461982 -0.060036 -0.599598 7 1 0 -2.172912 -0.093123 0.227924 8 1 0 -1.398511 0.960037 -0.982447 9 1 0 -1.803515 -0.720764 -1.398640 10 6 0 1.337665 -0.387212 -1.382507 11 1 0 1.526118 0.672109 -1.557771 12 1 0 2.270375 -0.892395 -1.143579 13 1 0 0.905182 -0.828833 -2.282785 14 6 0 0.623375 0.350246 1.444529 15 1 0 1.561374 -0.072812 1.805338 16 1 0 -0.144344 0.128167 2.193170 17 6 0 0.753863 1.860041 1.214617 18 1 0 -0.234275 2.288483 1.021007 19 1 0 1.367476 2.055235 0.333672 20 6 0 1.395242 2.544970 2.419735 21 1 0 2.396177 2.145388 2.605466 22 1 0 1.491590 3.620492 2.248355 23 1 0 0.800695 2.399961 3.327277 24 7 0 3.746849 0.100621 0.730996 25 8 0 3.777742 2.360357 -0.235154 26 8 0 3.260348 -1.949159 1.989636 27 16 0 4.627349 1.215748 0.007192 28 16 0 4.318235 -1.289323 1.253598 29 8 0 5.974210 1.398489 0.508503 30 8 0 5.674827 -1.294928 1.761351 31 9 0 4.854261 0.559979 -1.489256 32 9 0 4.425048 -2.165117 -0.144555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802409 0.000000 3 H 2.395990 1.091834 0.000000 4 H 2.400829 1.091642 1.782179 0.000000 5 H 2.397648 1.091809 1.784186 1.782831 0.000000 6 C 1.803885 2.939139 3.881715 3.120864 3.149290 7 H 2.402745 3.195824 4.168733 2.991905 3.543012 8 H 2.403251 3.881780 4.723946 4.143608 4.110239 9 H 2.399169 3.078443 4.093064 3.330063 2.897051 10 C 1.805789 2.933792 3.157816 3.880267 3.092328 11 H 2.411505 3.878749 4.105164 4.730269 4.126067 12 H 2.403188 3.047719 2.886948 4.077670 3.249351 13 H 2.384954 3.195426 3.579982 4.154153 2.971943 14 C 1.811831 2.938247 3.117566 3.141468 3.884426 15 H 2.365813 3.048962 2.830765 3.356564 4.047285 16 H 2.357370 3.059918 3.351763 2.865839 4.060655 17 C 2.817980 4.334482 4.556178 4.586895 5.164024 18 H 3.097494 4.685950 5.125665 4.810727 5.430029 19 H 2.937362 4.584500 4.752496 5.061355 5.280287 20 C 4.170969 5.448228 5.470977 5.591020 6.389697 21 H 4.411207 5.507965 5.314348 5.746417 6.470040 22 H 4.975272 6.400152 6.468385 6.578686 7.287636 23 H 4.545360 5.617717 5.673132 5.548924 6.620799 24 N 3.730525 4.414575 3.857042 5.145833 5.099059 25 O 4.676857 6.015681 5.804506 6.738739 6.606436 26 O 3.936394 3.568333 2.608662 4.051717 4.339181 27 S 4.820079 5.784947 5.329271 6.576434 6.360242 28 S 4.403896 4.442892 3.568151 5.134500 5.084084 29 O 6.169203 6.978266 6.383420 7.733305 7.581538 30 O 5.837688 5.845166 4.912282 6.485414 6.470504 31 F 5.049208 5.896981 5.475585 6.856197 6.201772 32 F 4.543172 4.377230 3.527512 5.275602 4.671654 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091399 1.781528 0.000000 9 H 1.091638 1.782161 1.778296 0.000000 10 C 2.925409 3.873517 3.076002 3.158881 0.000000 11 H 3.222247 4.178171 2.994554 3.612737 1.090134 12 H 3.862542 4.718332 4.113173 4.085473 1.087311 13 H 3.004602 4.039752 3.193420 2.851390 1.092049 14 C 2.948813 3.081546 3.217154 3.888504 3.007688 15 H 3.863233 4.053831 4.195169 4.691246 3.211114 16 H 3.093727 2.833064 3.514184 4.046558 3.904797 17 C 3.447904 3.654371 3.204655 4.475471 3.483680 18 H 3.106311 3.171647 2.670963 4.168066 3.925204 19 H 3.653930 4.142581 3.253047 4.556562 2.985248 20 C 4.905727 4.949272 4.678880 5.956261 4.801880 21 H 5.479208 5.616067 5.355169 6.471870 4.841326 22 H 5.511870 5.594788 5.086137 6.557803 5.410041 23 H 5.156708 4.966266 5.048130 6.233387 5.498976 24 N 5.378496 5.944257 5.490830 6.001380 3.241766 25 O 5.783238 6.453239 5.414143 6.480543 3.849615 26 O 5.707304 6.005732 6.245132 6.215471 4.184225 27 S 6.251062 6.928595 6.111937 6.861665 3.914431 28 S 6.193254 6.679662 6.537637 6.695778 4.080031 29 O 7.658469 8.287294 7.534732 8.283805 5.316220 30 O 7.617945 8.085960 7.914885 8.138845 5.433117 31 F 6.408654 7.263361 6.286021 6.780449 3.643489 32 F 6.268617 6.925675 6.662018 6.515664 3.771658 11 12 13 14 15 11 H 0.000000 12 H 1.781333 0.000000 13 H 1.778773 1.779209 0.000000 14 C 3.151563 3.309844 3.919504 0.000000 15 H 3.444801 3.141737 4.208908 1.090415 0.000000 16 H 4.141965 4.243385 4.695906 1.095069 1.760762 17 C 3.113470 3.928969 4.414155 1.532764 2.176453 18 H 3.515928 4.590936 4.683062 2.161411 3.068428 19 H 2.348566 3.418482 3.921404 2.166721 2.594607 20 C 4.398328 5.027777 5.808305 2.522622 2.694043 21 H 4.501122 4.826934 5.913041 2.777253 2.501502 22 H 4.814639 5.698936 6.377429 3.477706 3.720434 23 H 5.232151 5.743529 6.473703 2.788819 3.001589 24 N 3.239861 2.584587 4.245213 3.213648 2.441432 25 O 3.109552 3.698350 4.755558 4.100234 3.872494 26 O 4.739483 3.451642 5.005549 3.540909 2.537943 27 S 3.516005 3.365096 4.824815 4.341295 3.780730 28 S 4.421191 3.177694 4.936293 4.046805 3.063429 29 O 4.958089 4.657888 6.200589 5.532305 4.829040 30 O 5.665474 4.493433 6.270709 5.322043 4.291386 31 F 3.330737 2.984183 4.260718 5.152813 4.700838 32 F 4.295443 2.694529 4.329797 4.827521 4.047277 16 17 18 19 20 16 H 0.000000 17 C 2.182597 0.000000 18 H 2.459475 1.094288 0.000000 19 H 3.075212 1.091186 1.758535 0.000000 20 C 2.874472 1.527352 2.162765 2.142959 0.000000 21 H 3.270078 2.170962 3.074128 2.495476 1.093632 22 H 3.856897 2.170724 2.501847 2.476175 1.093344 23 H 2.709306 2.181064 2.530310 3.066227 1.094599 24 N 4.156933 3.505340 4.551944 3.104802 3.789028 25 O 5.124665 3.390575 4.204687 2.495204 3.571950 26 O 3.993575 4.625270 5.577477 4.728674 4.884752 27 S 5.360074 4.108148 5.080746 3.382026 4.246612 28 S 4.775635 4.756549 5.794838 4.554043 4.960400 29 O 6.472135 5.288067 6.292857 4.656595 5.092561 30 O 6.006198 5.870999 6.950283 5.640490 5.787325 31 F 6.223566 5.080782 5.931471 4.209100 5.584372 32 F 5.621695 5.614877 6.549991 5.233432 6.159564 21 22 23 24 25 21 H 0.000000 22 H 1.766844 0.000000 23 H 1.769571 1.769493 0.000000 24 N 3.085291 4.447253 4.550545 0.000000 25 O 3.166079 3.603088 4.642768 2.457805 0.000000 26 O 4.229817 5.849483 5.172429 2.454070 4.877430 27 S 3.548716 4.542971 5.202750 1.594578 1.445924 28 S 4.161622 5.752021 5.503095 1.591082 3.978528 29 O 4.213958 5.297006 5.976094 2.587489 2.510516 30 O 4.826785 6.472866 6.313596 2.593509 4.576688 31 F 5.032141 5.885918 6.558652 2.523270 2.443978 32 F 5.500853 6.914077 6.784504 2.521927 4.572431 26 27 28 29 30 26 O 0.000000 27 S 3.976860 0.000000 28 S 1.447847 2.815042 0.000000 29 O 4.556923 1.448703 3.243726 0.000000 30 O 2.511940 3.236939 1.448512 2.985591 0.000000 31 F 4.575918 1.649509 3.351192 2.438939 3.831507 32 F 2.440889 3.390309 1.653256 3.940263 2.439601 31 32 31 F 0.000000 32 F 3.068972 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.625701 -0.435652 -0.375129 2 6 0 -2.768216 -2.183637 0.040703 3 1 0 -1.796366 -2.556276 0.370475 4 1 0 -3.497311 -2.311951 0.842974 5 1 0 -3.094154 -2.740698 -0.839919 6 6 0 -4.244821 0.190745 -0.865104 7 1 0 -4.918894 0.179756 -0.006726 8 1 0 -4.147956 1.212269 -1.236936 9 1 0 -4.654018 -0.440063 -1.656503 10 6 0 -1.502569 -0.261031 -1.778324 11 1 0 -1.269795 0.790366 -1.947946 12 1 0 -0.586345 -0.814910 -1.588596 13 1 0 -1.996160 -0.667006 -2.663831 14 6 0 -2.052570 0.466838 1.087666 15 1 0 -1.121556 -0.007163 1.399983 16 1 0 -2.796202 0.271104 1.867329 17 6 0 -1.857717 1.971796 0.872030 18 1 0 -2.831032 2.451051 0.729069 19 1 0 -1.275083 2.150269 -0.033162 20 6 0 -1.130026 2.605828 2.055785 21 1 0 -0.142863 2.154890 2.190676 22 1 0 -0.988174 3.677855 1.894429 23 1 0 -1.689960 2.476130 2.987342 24 7 0 1.019730 0.075582 0.230095 25 8 0 1.119577 2.345724 -0.706544 26 8 0 0.488754 -1.967080 1.482316 27 16 0 1.921310 1.157279 -0.518078 28 16 0 1.544190 -1.348572 0.707872 29 8 0 3.296599 1.266089 -0.075946 30 8 0 2.920131 -1.428435 1.153512 31 9 0 2.048426 0.514340 -2.031799 32 9 0 1.544943 -2.206879 -0.705126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5024987 0.2836985 0.2408531 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1850.8704543434 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1850.7990481167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1850.8226916203 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001330 0.000215 -0.000457 Ang= 0.16 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17743872. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2414 1035. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-13 for 1169 1153. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62396038 A.U. after 11 cycles NFock= 11 Conv=0.38D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000213169 0.000072221 0.000066702 2 6 -0.000004264 -0.000192774 -0.000146464 3 1 0.000057166 0.000323556 0.000078514 4 1 0.000035611 0.000017605 0.000021728 5 1 -0.000001352 0.000007337 0.000038560 6 6 -0.000102881 0.000062153 -0.000164941 7 1 0.000002140 -0.000048721 0.000012427 8 1 -0.000017709 0.000024837 0.000096301 9 1 0.000004887 -0.000013603 -0.000014611 10 6 -0.000189874 -0.000118690 0.000156182 11 1 0.000012388 -0.000040548 0.000007310 12 1 0.000032017 0.000084637 -0.000334390 13 1 -0.000047219 -0.000016924 0.000021262 14 6 -0.000249569 -0.000224079 0.000325170 15 1 0.000077540 0.000090961 -0.000297726 16 1 0.000028704 0.000007873 -0.000050276 17 6 0.000018956 0.000191647 -0.000069895 18 1 0.000043772 -0.000019872 0.000027178 19 1 0.000113509 -0.000104987 -0.000066782 20 6 0.000034820 0.000029071 0.000039431 21 1 -0.000034753 -0.000004776 -0.000008463 22 1 0.000004495 0.000010265 0.000019758 23 1 -0.000006283 -0.000012727 -0.000020639 24 7 -0.000476526 0.000312938 0.000272120 25 8 -0.000040645 0.000289275 0.000073324 26 8 0.000071852 -0.000105528 -0.000014256 27 16 0.000343131 -0.000078961 0.000236125 28 16 0.000533321 -0.000548199 -0.000001391 29 8 -0.000116068 0.000007187 -0.000202419 30 8 -0.000357788 0.000078054 -0.000103060 31 9 -0.000035888 -0.000086712 -0.000225467 32 9 0.000053341 0.000007484 0.000228689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548199 RMS 0.000160554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370717 RMS 0.000073254 Search for a local minimum. Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -1.68D-05 DEPred=-1.10D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.9360D-01 4.3474D-01 Trust test= 1.52D+00 RLast= 1.45D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00068 0.00186 0.00216 0.00309 0.00395 Eigenvalues --- 0.00518 0.00703 0.00860 0.01163 0.01395 Eigenvalues --- 0.01725 0.02169 0.02493 0.03000 0.03588 Eigenvalues --- 0.03618 0.04052 0.04167 0.04556 0.04809 Eigenvalues --- 0.04964 0.05199 0.05462 0.05485 0.05514 Eigenvalues --- 0.05619 0.06115 0.06123 0.06212 0.06324 Eigenvalues --- 0.06687 0.06944 0.07316 0.07504 0.08597 Eigenvalues --- 0.08747 0.09391 0.10339 0.10859 0.10973 Eigenvalues --- 0.11494 0.11775 0.12055 0.13170 0.13743 Eigenvalues --- 0.13874 0.14288 0.15613 0.15909 0.15996 Eigenvalues --- 0.16031 0.16070 0.16073 0.16472 0.16601 Eigenvalues --- 0.17787 0.18745 0.19775 0.21002 0.22156 Eigenvalues --- 0.24704 0.24880 0.25285 0.25990 0.29494 Eigenvalues --- 0.29834 0.30131 0.32730 0.33953 0.34107 Eigenvalues --- 0.34333 0.34387 0.34546 0.34624 0.34646 Eigenvalues --- 0.34674 0.34704 0.34708 0.34728 0.34755 Eigenvalues --- 0.35015 0.35996 0.36630 0.42837 0.46663 Eigenvalues --- 0.51469 0.81559 0.92436 1.00627 1.03054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.56033811D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66265 -0.27636 -1.00445 0.81430 -0.19614 Iteration 1 RMS(Cart)= 0.01003006 RMS(Int)= 0.00008920 Iteration 2 RMS(Cart)= 0.00009297 RMS(Int)= 0.00004087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40606 -0.00005 -0.00004 -0.00032 -0.00033 3.40573 R2 3.40885 0.00013 0.00001 0.00018 0.00018 3.40903 R3 3.41245 -0.00007 0.00014 -0.00029 -0.00014 3.41231 R4 3.42387 0.00010 0.00099 -0.00037 0.00061 3.42447 R5 2.06327 -0.00008 0.00015 0.00009 0.00028 2.06355 R6 2.06290 -0.00001 0.00005 -0.00001 0.00005 2.06295 R7 2.06322 -0.00003 -0.00006 -0.00002 -0.00008 2.06314 R8 4.92966 -0.00013 -0.02918 -0.01040 -0.03955 4.89011 R9 2.06258 0.00000 0.00007 0.00001 0.00008 2.06266 R10 2.06244 -0.00001 -0.00013 0.00004 -0.00009 2.06235 R11 2.06290 0.00002 0.00001 0.00008 0.00008 2.06298 R12 2.06005 -0.00004 -0.00010 -0.00003 -0.00014 2.05992 R13 2.05472 0.00005 0.00013 0.00001 0.00012 2.05484 R14 2.06367 0.00001 0.00007 0.00000 0.00007 2.06374 R15 5.09192 0.00014 -0.00491 0.00159 -0.00335 5.08857 R16 2.06059 0.00000 -0.00024 0.00013 -0.00012 2.06047 R17 2.06938 -0.00006 -0.00018 -0.00002 -0.00020 2.06918 R18 2.89651 0.00020 0.00019 0.00026 0.00040 2.89691 R19 4.61364 -0.00015 -0.00561 -0.00526 -0.01086 4.60278 R20 4.79602 0.00012 0.01230 0.00594 0.01820 4.81421 R21 2.06790 -0.00005 0.00006 -0.00008 -0.00002 2.06788 R22 2.06204 0.00007 0.00025 0.00004 0.00024 2.06228 R23 2.88628 0.00002 -0.00008 0.00000 -0.00007 2.88621 R24 4.71525 -0.00001 0.00287 0.00316 0.00599 4.72124 R25 2.06667 -0.00004 0.00006 -0.00007 -0.00001 2.06666 R26 2.06612 0.00001 -0.00001 0.00000 -0.00001 2.06611 R27 2.06849 -0.00001 -0.00005 0.00003 -0.00002 2.06847 R28 3.01332 0.00019 -0.00081 0.00015 -0.00061 3.01270 R29 3.00671 0.00035 -0.00022 0.00019 0.00002 3.00673 R30 2.73240 0.00017 0.00004 -0.00003 0.00002 2.73242 R31 2.73603 -0.00009 0.00038 -0.00023 0.00019 2.73622 R32 2.73765 -0.00017 -0.00002 0.00010 0.00008 2.73773 R33 3.11712 0.00023 -0.00023 0.00020 -0.00003 3.11709 R34 2.73729 -0.00037 -0.00026 -0.00001 -0.00027 2.73702 R35 3.12420 -0.00013 -0.00053 -0.00030 -0.00084 3.12336 A1 1.90547 0.00004 -0.00072 -0.00026 -0.00099 1.90448 A2 1.89888 -0.00006 -0.00097 -0.00034 -0.00129 1.89759 A3 1.89844 -0.00004 0.00079 0.00007 0.00085 1.89929 A4 1.88979 -0.00007 0.00095 0.00035 0.00129 1.89108 A5 1.90737 0.00000 0.00045 0.00029 0.00077 1.90814 A6 1.96324 0.00012 -0.00053 -0.00012 -0.00068 1.96256 A7 1.90741 -0.00009 -0.00047 -0.00024 -0.00065 1.90676 A8 1.91384 0.00002 0.00009 0.00008 0.00018 1.91402 A9 1.90957 0.00003 0.00001 -0.00011 -0.00013 1.90944 A10 1.90965 -0.00002 -0.00020 0.00021 -0.00007 1.90958 A11 1.91262 0.00006 0.00025 0.00009 0.00039 1.91300 A12 1.91071 0.00000 0.00031 -0.00003 0.00029 1.91100 A13 2.55234 0.00019 0.00383 0.00175 0.00546 2.55780 A14 1.91475 -0.00004 -0.00075 -0.00048 -0.00123 1.91352 A15 1.91548 0.00001 0.00104 0.00012 0.00116 1.91664 A16 1.90997 -0.00001 -0.00057 0.00026 -0.00032 1.90965 A17 1.90940 0.00000 0.00012 -0.00008 0.00004 1.90944 A18 1.91009 0.00001 -0.00044 -0.00025 -0.00070 1.90939 A19 1.90407 0.00003 0.00061 0.00044 0.00105 1.90512 A20 1.92514 -0.00002 0.00095 -0.00009 0.00086 1.92600 A21 1.91691 0.00016 -0.00056 -0.00012 -0.00069 1.91622 A22 1.88917 -0.00008 -0.00019 0.00009 -0.00009 1.88908 A23 1.91614 -0.00007 0.00066 0.00025 0.00094 1.91709 A24 1.90592 0.00003 -0.00011 0.00003 -0.00008 1.90584 A25 1.91026 -0.00002 -0.00077 -0.00017 -0.00097 1.90930 A26 2.97940 -0.00027 -0.00011 0.00097 0.00084 2.98024 A27 1.85960 -0.00002 -0.00010 -0.00024 -0.00038 1.85922 A28 1.84521 -0.00003 0.00034 0.00015 0.00050 1.84570 A29 1.99951 0.00006 -0.00089 0.00005 -0.00081 1.99870 A30 1.87358 0.00005 0.00120 0.00008 0.00134 1.87492 A31 1.93753 -0.00007 -0.00083 -0.00005 -0.00095 1.93658 A32 1.94120 0.00001 0.00044 0.00001 0.00047 1.94167 A33 2.21039 -0.00001 0.00732 0.00329 0.01070 2.22109 A34 2.66101 0.00000 -0.00763 -0.00267 -0.01028 2.65073 A35 1.03005 0.00002 -0.00130 -0.00023 -0.00153 1.02853 A36 1.91274 -0.00001 0.00036 -0.00010 0.00032 1.91306 A37 1.92322 0.00004 0.00049 -0.00045 -0.00011 1.92311 A38 1.93812 -0.00001 -0.00008 -0.00014 -0.00020 1.93792 A39 1.87016 0.00000 0.00031 0.00017 0.00051 1.87067 A40 1.92114 -0.00001 -0.00018 0.00017 -0.00005 1.92109 A41 1.89720 -0.00001 -0.00089 0.00037 -0.00045 1.89675 A42 2.41752 0.00009 -0.00685 -0.00602 -0.01294 2.40458 A43 1.93316 -0.00001 -0.00030 -0.00021 -0.00051 1.93265 A44 1.93313 0.00004 -0.00055 0.00036 -0.00019 1.93294 A45 1.94624 -0.00004 0.00037 -0.00014 0.00023 1.94647 A46 1.88114 0.00000 0.00022 -0.00003 0.00019 1.88132 A47 1.88380 0.00002 -0.00004 0.00005 0.00001 1.88381 A48 1.88404 0.00000 0.00033 -0.00003 0.00030 1.88434 A49 2.40941 0.00012 -0.00402 -0.00152 -0.00563 2.40378 A50 1.68593 0.00003 0.00460 0.00222 0.00682 1.69274 A51 2.16725 -0.00014 0.00104 -0.00010 0.00094 2.16819 A52 2.01814 -0.00011 0.00238 0.00027 0.00246 2.02061 A53 1.16450 -0.00007 0.00359 0.00078 0.00431 1.16882 A54 2.10257 -0.00001 0.00134 0.00204 0.00342 2.10599 A55 1.68633 0.00004 -0.00224 -0.00187 -0.00411 1.68222 A56 1.88096 -0.00002 -0.00042 0.00030 -0.00015 1.88081 A57 2.03142 0.00013 -0.00005 0.00059 0.00053 2.03195 A58 1.78210 -0.00002 0.00027 -0.00019 0.00012 1.78222 A59 2.09951 -0.00007 0.00043 -0.00031 0.00015 2.09966 A60 1.81675 -0.00001 0.00021 -0.00041 -0.00020 1.81655 A61 1.80924 -0.00002 -0.00040 -0.00018 -0.00058 1.80865 A62 1.87833 -0.00008 -0.00096 -0.00016 -0.00110 1.87723 A63 2.04299 -0.00001 -0.00017 -0.00001 -0.00019 2.04281 A64 1.78053 0.00007 0.00063 0.00035 0.00099 1.78152 A65 2.09941 0.00003 0.00035 -0.00017 0.00019 2.09959 A66 1.80875 0.00000 0.00050 0.00015 0.00063 1.80938 A67 1.80687 0.00001 -0.00007 -0.00002 -0.00010 1.80677 A68 1.58247 0.00012 0.00312 0.00037 0.00348 1.58595 D1 -3.10789 0.00002 -0.00355 -0.00175 -0.00522 -3.11311 D2 -1.01472 -0.00004 -0.00402 -0.00160 -0.00560 -1.02032 D3 1.08109 -0.00001 -0.00358 -0.00165 -0.00522 1.07587 D4 1.11621 0.00011 -0.00372 -0.00184 -0.00547 1.11074 D5 -3.07380 0.00005 -0.00419 -0.00168 -0.00585 -3.07965 D6 -0.97800 0.00007 -0.00376 -0.00173 -0.00547 -0.98346 D7 -1.02787 0.00002 -0.00296 -0.00152 -0.00436 -1.03224 D8 1.06530 -0.00004 -0.00343 -0.00136 -0.00474 1.06056 D9 -3.12208 -0.00001 -0.00299 -0.00141 -0.00436 -3.12644 D10 1.16526 -0.00001 0.01213 0.00005 0.01218 1.17745 D11 -3.01950 -0.00003 0.01247 -0.00027 0.01219 -3.00731 D12 -0.93059 0.00001 0.01350 0.00050 0.01400 -0.91660 D13 -3.05314 -0.00009 0.01111 -0.00030 0.01082 -3.04232 D14 -0.95472 -0.00011 0.01144 -0.00062 0.01083 -0.94389 D15 1.13419 -0.00007 0.01247 0.00016 0.01263 1.14682 D16 -0.90921 0.00001 0.01133 -0.00004 0.01128 -0.89793 D17 1.18921 -0.00001 0.01166 -0.00037 0.01129 1.20050 D18 -3.00507 0.00003 0.01269 0.00041 0.01309 -2.99197 D19 -2.98026 -0.00001 0.00353 0.00007 0.00361 -2.97665 D20 -0.86598 -0.00001 0.00460 0.00025 0.00489 -0.86108 D21 1.21871 0.00001 0.00322 0.00003 0.00326 1.22197 D22 1.23396 0.00001 0.00439 0.00037 0.00478 1.23874 D23 -2.93494 0.00001 0.00547 0.00055 0.00606 -2.92888 D24 -0.85026 0.00003 0.00409 0.00033 0.00444 -0.84583 D25 -0.87566 -0.00002 0.00352 -0.00015 0.00337 -0.87229 D26 1.23862 -0.00002 0.00459 0.00003 0.00465 1.24327 D27 -2.95988 0.00000 0.00321 -0.00019 0.00302 -2.95686 D28 0.97169 0.00001 -0.00082 0.00017 -0.00057 0.97112 D29 -1.01804 -0.00003 -0.00228 0.00012 -0.00215 -1.02019 D30 3.12135 -0.00006 -0.00253 -0.00003 -0.00260 3.11876 D31 3.05052 0.00004 -0.00096 0.00006 -0.00081 3.04971 D32 1.06079 0.00000 -0.00242 0.00001 -0.00239 1.05840 D33 -1.08300 -0.00003 -0.00267 -0.00014 -0.00284 -1.08584 D34 -1.13316 0.00003 0.00021 0.00063 0.00090 -1.13226 D35 -3.12290 0.00000 -0.00126 0.00057 -0.00068 -3.12357 D36 1.01650 -0.00004 -0.00150 0.00042 -0.00112 1.01538 D37 0.48292 0.00001 0.01198 0.00459 0.01662 0.49954 D38 -1.61283 0.00005 0.01227 0.00452 0.01684 -1.59598 D39 2.57526 0.00003 0.01187 0.00437 0.01630 2.59156 D40 0.06019 0.00001 -0.01232 -0.00455 -0.01694 0.04325 D41 -1.40289 0.00000 -0.01116 -0.00167 -0.01282 -1.41571 D42 -0.23941 0.00001 -0.00903 -0.00241 -0.01143 -0.25084 D43 1.88027 0.00004 -0.00779 -0.00243 -0.01020 1.87008 D44 -2.31114 0.00002 -0.00799 -0.00234 -0.01032 -2.32146 D45 -0.66333 0.00007 0.01240 0.00609 0.01851 -0.64482 D46 1.22244 0.00002 -0.00197 0.00061 -0.00138 1.22106 D47 -0.38742 0.00000 -0.00687 -0.00308 -0.00992 -0.39734 D48 -3.09044 0.00000 -0.00108 0.00071 -0.00037 -3.09081 D49 1.58289 -0.00002 -0.00598 -0.00298 -0.00892 1.57397 D50 -0.96546 0.00001 -0.00027 0.00075 0.00049 -0.96497 D51 -2.57532 -0.00002 -0.00517 -0.00294 -0.00805 -2.58337 D52 1.20301 0.00001 -0.00317 -0.00052 -0.00366 1.19936 D53 -0.85078 -0.00001 -0.00405 -0.00040 -0.00440 -0.85518 D54 -2.95395 -0.00001 -0.00320 -0.00048 -0.00363 -2.95758 D55 -2.97302 -0.00003 -0.00457 -0.00084 -0.00545 -2.97847 D56 1.25637 -0.00005 -0.00545 -0.00072 -0.00620 1.25018 D57 -0.84679 -0.00005 -0.00460 -0.00080 -0.00543 -0.85222 D58 -0.88805 0.00000 -0.00331 -0.00076 -0.00408 -0.89213 D59 -2.94184 -0.00002 -0.00419 -0.00064 -0.00483 -2.94667 D60 1.23818 -0.00003 -0.00335 -0.00072 -0.00406 1.23412 D61 0.75553 0.00001 0.00146 -0.00050 0.00097 0.75651 D62 -2.61232 0.00003 0.01063 0.00297 0.01358 -2.59873 D63 -2.95509 0.00002 -0.00829 -0.00377 -0.01202 -2.96711 D64 -0.03976 0.00004 0.00088 -0.00030 0.00059 -0.03916 D65 -0.12447 0.00000 0.00976 0.00384 0.01354 -0.11093 D66 1.97661 -0.00002 0.01174 0.00679 0.01853 1.99514 D67 -2.05739 -0.00001 -0.00300 -0.00263 -0.00570 -2.06309 D68 0.04369 -0.00003 -0.00102 0.00032 -0.00071 0.04298 D69 -1.53590 -0.00003 0.00111 -0.00216 -0.00097 -1.53686 D70 2.66736 -0.00004 0.00022 -0.00188 -0.00159 2.66577 D71 0.59169 -0.00003 0.00075 -0.00238 -0.00157 0.59012 D72 1.04930 0.00001 -0.00254 0.00127 -0.00133 1.04797 D73 3.13560 0.00003 -0.00282 0.00134 -0.00155 3.13405 D74 -1.04900 0.00002 -0.00253 0.00144 -0.00115 -1.05015 D75 -3.11257 -0.00002 -0.00226 0.00116 -0.00109 -3.11366 D76 -1.02627 0.00000 -0.00254 0.00122 -0.00131 -1.02758 D77 1.07232 -0.00001 -0.00225 0.00133 -0.00091 1.07141 D78 -1.06919 -0.00003 -0.00251 0.00168 -0.00077 -1.06996 D79 1.01711 -0.00001 -0.00279 0.00174 -0.00099 1.01612 D80 3.11569 -0.00001 -0.00250 0.00185 -0.00059 3.11511 D81 1.10069 0.00003 0.01666 0.01088 0.02748 1.12817 D82 -0.20713 0.00007 0.01218 0.00677 0.01891 -0.18822 D83 2.21229 0.00008 0.01231 0.00726 0.01953 2.23182 D84 -2.11450 0.00010 0.01198 0.00719 0.01914 -2.09536 D85 -3.07600 0.00002 0.00108 0.00246 0.00356 -3.07245 D86 -0.65657 0.00003 0.00121 0.00296 0.00417 -0.65240 D87 1.29982 0.00005 0.00088 0.00289 0.00378 1.30360 D88 0.06271 -0.00006 -0.00129 0.00055 -0.00079 0.06192 D89 -2.36586 0.00001 -0.00056 0.00100 0.00038 -2.36548 D90 1.95972 -0.00005 -0.00081 0.00080 -0.00005 1.95967 D91 3.02203 0.00000 0.00505 0.00303 0.00812 3.03015 D92 0.59346 0.00007 0.00578 0.00348 0.00929 0.60274 D93 -1.36414 0.00001 0.00554 0.00328 0.00885 -1.35529 D94 -0.09856 -0.00005 -0.01633 -0.00949 -0.02588 -0.12443 D95 -2.48451 -0.00016 -0.01621 -0.01046 -0.02670 -2.51121 D96 1.78485 -0.00009 -0.01609 -0.00975 -0.02589 1.75896 D97 1.10622 0.00000 0.00422 -0.00081 0.00336 1.10958 D98 -2.77582 -0.00009 0.00318 -0.00119 0.00194 -2.77388 D99 -0.77117 -0.00005 0.00365 -0.00120 0.00239 -0.76878 D100 -0.06033 0.00006 0.00155 -0.00036 0.00120 -0.05913 D101 2.34082 -0.00003 0.00051 -0.00074 -0.00023 2.34059 D102 -1.93772 0.00000 0.00099 -0.00075 0.00023 -1.93749 D103 -0.56885 0.00007 -0.00370 -0.00242 -0.00618 -0.57503 D104 1.38105 0.00001 -0.00435 -0.00242 -0.00681 1.37424 D105 -2.69767 0.00005 -0.00374 -0.00255 -0.00634 -2.70401 Item Value Threshold Converged? Maximum Force 0.000371 0.000002 NO RMS Force 0.000073 0.000001 NO Maximum Displacement 0.061255 0.000006 NO RMS Displacement 0.010009 0.000004 NO Predicted change in Energy=-6.764465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.162334 -0.597445 -0.028054 2 6 0 0.094190 -2.344847 0.407820 3 1 0 1.070982 -2.661587 0.779280 4 1 0 -0.657215 -2.500773 1.184231 5 1 0 -0.168684 -2.929172 -0.476157 6 6 0 -1.465480 -0.066192 -0.595806 7 1 0 -2.170567 -0.091019 0.237041 8 1 0 -1.406293 0.949531 -0.990580 9 1 0 -1.811700 -0.737307 -1.384161 10 6 0 1.335170 -0.383637 -1.384279 11 1 0 1.523667 0.675688 -1.559020 12 1 0 2.267761 -0.890362 -1.147887 13 1 0 0.900993 -0.824338 -2.284237 14 6 0 0.624614 0.354460 1.443025 15 1 0 1.564848 -0.065547 1.801386 16 1 0 -0.141002 0.132178 2.193600 17 6 0 0.752108 1.864197 1.209662 18 1 0 -0.236479 2.290209 1.013066 19 1 0 1.367692 2.058580 0.329754 20 6 0 1.389612 2.553230 2.414449 21 1 0 2.390474 2.154992 2.603402 22 1 0 1.485269 3.628319 2.240020 23 1 0 0.793195 2.410055 3.321043 24 7 0 3.751642 0.097105 0.741175 25 8 0 3.789263 2.365690 -0.202739 26 8 0 3.255682 -1.962975 1.977359 27 16 0 4.633168 1.212993 0.020514 28 16 0 4.317620 -1.300328 1.249529 29 8 0 5.986165 1.381478 0.510277 30 8 0 5.673081 -1.315566 1.759691 31 9 0 4.841749 0.570826 -1.484456 32 9 0 4.424288 -2.162295 -0.156676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802232 0.000000 3 H 2.395435 1.091984 0.000000 4 H 2.400824 1.091667 1.782277 0.000000 5 H 2.397356 1.091767 1.784516 1.782996 0.000000 6 C 1.803982 2.938044 3.880795 3.122340 3.145258 7 H 2.401910 3.199692 4.172467 2.999053 3.545602 8 H 2.404202 3.880709 4.723290 4.146748 4.103735 9 H 2.399041 3.070472 4.085729 3.322542 2.885869 10 C 1.805714 2.932234 3.152751 3.879318 3.092897 11 H 2.412043 3.877562 4.099996 4.729860 4.126943 12 H 2.402634 3.043051 2.878106 4.072798 3.247188 13 H 2.384840 3.195317 3.576244 4.155566 2.973835 14 C 1.812153 2.939261 3.120311 3.140449 3.885205 15 H 2.365758 3.049602 2.833378 3.353919 4.048788 16 H 2.357988 3.062675 3.357726 2.866659 4.062048 17 C 2.817705 4.334958 4.557371 4.586917 5.163936 18 H 3.095405 4.686087 5.126830 4.812466 5.428104 19 H 2.938602 4.584547 4.750798 5.061431 5.280872 20 C 4.171185 5.449389 5.474451 5.589802 6.390667 21 H 4.411924 5.508361 5.316757 5.742700 6.471606 22 H 4.975077 6.400841 6.470572 6.578047 7.287926 23 H 4.545272 5.620015 5.679725 5.548504 6.622030 24 N 3.735939 4.410352 3.846787 5.136467 5.099922 25 O 4.686715 6.017932 5.798873 6.736269 6.616318 26 O 3.931304 3.550255 2.587734 4.028529 4.321986 27 S 4.823733 5.780186 5.317637 6.567683 6.360975 28 S 4.403710 4.431348 3.551735 5.118038 5.075239 29 O 6.174378 6.972185 6.370068 7.724027 7.578716 30 O 5.837813 5.831895 4.894109 6.465951 6.459796 31 F 5.038143 5.883976 5.458176 6.840704 6.194441 32 F 4.541976 4.370552 3.517097 5.266334 4.667501 6 7 8 9 10 6 C 0.000000 7 H 1.091512 0.000000 8 H 1.091349 1.781548 0.000000 9 H 1.091681 1.781789 1.778956 0.000000 10 C 2.926790 3.873563 3.073753 3.166681 0.000000 11 H 3.226943 4.178640 2.997128 3.626541 1.090061 12 H 3.862789 4.717598 4.112010 4.089162 1.087372 13 H 3.004294 4.040926 3.184922 2.859443 1.092086 14 C 2.949961 3.076667 3.225078 3.888517 3.007212 15 H 3.863860 4.049833 4.201564 4.690421 3.209735 16 H 3.094249 2.827909 3.522503 4.043217 3.904659 17 C 3.450191 3.648409 3.215023 4.479828 3.481558 18 H 3.106693 3.164357 2.679642 4.170596 3.920050 19 H 3.660352 4.141092 3.266231 4.567606 2.983855 20 C 4.906583 4.940448 4.688620 5.958647 4.801925 21 H 5.480599 5.607790 5.365191 6.474898 4.843542 22 H 5.513459 5.586638 5.096451 6.562269 5.408684 23 H 5.155106 4.954828 5.055786 6.231397 5.498955 24 N 5.388186 5.946604 5.507259 6.013657 3.253922 25 O 5.803523 6.461300 5.442426 6.511155 3.870065 26 O 5.701608 5.998091 6.247029 6.203260 4.181302 27 S 6.261763 6.930955 6.129177 6.878452 3.924215 28 S 6.194562 6.677134 6.545467 6.694914 4.083170 29 O 7.671127 8.293080 7.555633 8.299690 5.323226 30 O 7.620259 8.083365 7.925415 8.138804 5.437878 31 F 6.401299 7.250805 6.278962 6.781568 3.635538 32 F 6.267045 6.923677 6.661422 6.513437 3.770052 11 12 13 14 15 11 H 0.000000 12 H 1.781914 0.000000 13 H 1.778690 1.778681 0.000000 14 C 3.150199 3.310943 3.918984 0.000000 15 H 3.441432 3.142073 4.208181 1.090352 0.000000 16 H 4.141096 4.244203 4.695924 1.094961 1.761491 17 C 3.110218 3.929738 4.411091 1.532977 2.175912 18 H 3.510045 4.588787 4.676158 2.161821 3.068519 19 H 2.346100 3.419036 3.919435 2.166924 2.591618 20 C 4.396770 5.031870 5.807268 2.522593 2.695282 21 H 4.501716 4.833364 5.914725 2.776085 2.501135 22 H 4.811674 5.701639 6.374671 3.477654 3.720668 23 H 5.230357 5.747907 6.472410 2.789416 3.005563 24 N 3.254156 2.597220 4.257743 3.215141 2.435687 25 O 3.135049 3.716201 4.780273 4.094947 3.856871 26 O 4.740083 3.448717 5.000226 3.546623 2.547572 27 S 3.528827 3.374080 4.836499 4.339253 3.771042 28 S 4.427048 3.180817 4.938361 4.051426 3.067081 29 O 4.969308 4.662328 6.207569 5.538142 4.827928 30 O 5.674202 4.497890 6.274352 5.326940 4.294400 31 F 3.320577 2.978887 4.256253 5.138209 4.683995 32 F 4.293521 2.692754 4.327847 4.830178 4.050526 16 17 18 19 20 16 H 0.000000 17 C 2.183041 0.000000 18 H 2.461681 1.094276 0.000000 19 H 3.075890 1.091314 1.758957 0.000000 20 C 2.872812 1.527314 2.162689 2.142688 0.000000 21 H 3.266203 2.170556 3.073813 2.494965 1.093627 22 H 3.856152 2.170550 2.502073 2.475282 1.093339 23 H 2.707873 2.181188 2.530089 3.066169 1.094590 24 N 4.154930 3.512734 4.559467 3.114461 3.796259 25 O 5.116444 3.386839 4.206005 2.498374 3.555723 26 O 3.996735 4.637293 5.587004 4.738355 4.906054 27 S 5.355666 4.111054 5.085175 3.387326 4.248271 28 S 4.777306 4.767461 5.804109 4.564025 4.977969 29 O 6.475840 5.302595 6.308715 4.671333 5.111474 30 O 6.007312 5.884675 6.962898 5.653844 5.808992 31 F 6.208729 5.065199 5.914583 4.192117 5.572130 32 F 5.624080 5.618223 6.551018 5.234041 6.168964 21 22 23 24 25 21 H 0.000000 22 H 1.766956 0.000000 23 H 1.769567 1.769673 0.000000 24 N 3.091207 4.455609 4.556080 0.000000 25 O 3.142520 3.587436 4.625520 2.457411 0.000000 26 O 4.254193 5.870768 5.195452 2.453172 4.875948 27 S 3.548006 4.546347 5.203061 1.594254 1.445934 28 S 4.181638 5.770168 5.520841 1.591092 3.978433 29 O 4.231842 5.319621 5.993773 2.587668 2.510666 30 O 4.850992 6.496959 6.334932 2.593249 4.577285 31 F 5.022839 5.872473 6.547242 2.523129 2.443780 32 F 5.513020 6.921936 6.796010 2.522593 4.572529 26 27 28 29 30 26 O 0.000000 27 S 3.976617 0.000000 28 S 1.447946 2.815463 0.000000 29 O 4.559960 1.448743 3.243859 0.000000 30 O 2.512038 3.240334 1.448369 2.988829 0.000000 31 F 4.573830 1.649491 3.354192 2.438402 3.843706 32 F 2.441203 3.386384 1.652809 3.929709 2.439036 31 32 31 F 0.000000 32 F 3.067120 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.625272 -0.439485 -0.372139 2 6 0 -2.756354 -2.186338 0.051377 3 1 0 -1.779808 -2.552618 0.374833 4 1 0 -3.478218 -2.315111 0.860121 5 1 0 -3.086593 -2.748121 -0.824578 6 6 0 -4.250184 0.173771 -0.859921 7 1 0 -4.917042 0.173161 0.004197 8 1 0 -4.160887 1.189776 -1.248256 9 1 0 -4.663356 -0.471812 -1.637274 10 6 0 -1.506516 -0.266472 -1.778928 11 1 0 -1.276112 0.784639 -1.953036 12 1 0 -0.589233 -0.818986 -1.589993 13 1 0 -2.001599 -0.676574 -2.661742 14 6 0 -2.051914 0.473765 1.084272 15 1 0 -1.117342 0.006198 1.395437 16 1 0 -2.792281 0.279659 1.867291 17 6 0 -1.863676 1.978263 0.858278 18 1 0 -2.838854 2.452361 0.710975 19 1 0 -1.280223 2.152945 -0.047279 20 6 0 -1.140057 2.623573 2.038380 21 1 0 -0.151661 2.176720 2.177723 22 1 0 -1.001531 3.694790 1.868984 23 1 0 -1.700742 2.498851 2.970154 24 7 0 1.024217 0.077269 0.237316 25 8 0 1.126463 2.351596 -0.687805 26 8 0 0.487811 -1.970394 1.477235 27 16 0 1.924004 1.158172 -0.513470 28 16 0 1.545788 -1.350609 0.707106 29 8 0 3.304347 1.257596 -0.084954 30 8 0 2.920800 -1.435028 1.154306 31 9 0 2.033212 0.523130 -2.031895 32 9 0 1.547366 -2.201466 -0.709868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023134 0.2838836 0.2404257 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1850.6263660898 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1850.5549934146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1850.5786195277 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000774 -0.000154 -0.000453 Ang= 0.10 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17714700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1394 26. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 5.43D-13 for 1419 1414. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62397581 A.U. after 10 cycles NFock= 10 Conv=0.94D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.83 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000254725 0.000052154 0.000124025 2 6 0.000072074 -0.000162156 -0.000030761 3 1 -0.000048616 0.000289360 0.000061609 4 1 0.000015443 0.000009698 -0.000014946 5 1 0.000000024 -0.000009106 0.000029210 6 6 -0.000113036 0.000056313 -0.000121891 7 1 -0.000012533 -0.000046088 0.000001300 8 1 0.000012474 0.000039579 0.000105759 9 1 0.000018989 0.000034310 -0.000035647 10 6 -0.000239125 -0.000211496 0.000105498 11 1 -0.000002202 -0.000043424 0.000014839 12 1 0.000099835 0.000162644 -0.000301763 13 1 -0.000037382 -0.000001445 0.000020702 14 6 -0.000190566 -0.000120340 0.000051799 15 1 0.000075189 0.000002226 -0.000196987 16 1 0.000027675 -0.000010457 -0.000009152 17 6 0.000007238 0.000178280 -0.000010214 18 1 0.000027008 -0.000024535 0.000019696 19 1 0.000040233 -0.000109290 -0.000054940 20 6 0.000047309 -0.000010208 -0.000004505 21 1 -0.000031260 0.000013921 0.000005732 22 1 0.000004984 0.000010767 0.000052181 23 1 -0.000022300 -0.000016622 -0.000030594 24 7 -0.000587861 0.000226553 0.000159866 25 8 0.000068549 0.000285507 0.000079490 26 8 0.000202847 -0.000123996 -0.000034015 27 16 0.000392365 0.000088791 0.000184860 28 16 0.000294185 -0.000457306 0.000173162 29 8 -0.000087546 -0.000014384 -0.000162878 30 8 -0.000249227 0.000105135 -0.000060631 31 9 -0.000081265 -0.000130008 -0.000235862 32 9 0.000041773 -0.000064378 0.000115058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587861 RMS 0.000142931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363282 RMS 0.000074979 Search for a local minimum. Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.54D-05 DEPred=-6.76D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.9360D-01 3.2932D-01 Trust test= 2.28D+00 RLast= 1.10D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00045 0.00184 0.00223 0.00302 0.00395 Eigenvalues --- 0.00492 0.00694 0.00855 0.01171 0.01395 Eigenvalues --- 0.01605 0.02170 0.02486 0.02995 0.03397 Eigenvalues --- 0.03617 0.04037 0.04165 0.04561 0.04779 Eigenvalues --- 0.04959 0.05184 0.05446 0.05486 0.05516 Eigenvalues --- 0.05620 0.06080 0.06128 0.06276 0.06339 Eigenvalues --- 0.06681 0.06980 0.07334 0.07563 0.08585 Eigenvalues --- 0.08846 0.09158 0.10346 0.10861 0.10990 Eigenvalues --- 0.11483 0.11804 0.12214 0.12944 0.13732 Eigenvalues --- 0.13895 0.14061 0.15733 0.15906 0.15991 Eigenvalues --- 0.16052 0.16071 0.16079 0.16375 0.16606 Eigenvalues --- 0.18066 0.18777 0.19795 0.20743 0.21858 Eigenvalues --- 0.24600 0.24906 0.25050 0.25999 0.29413 Eigenvalues --- 0.29590 0.30063 0.32705 0.34032 0.34108 Eigenvalues --- 0.34304 0.34362 0.34563 0.34612 0.34649 Eigenvalues --- 0.34676 0.34696 0.34709 0.34724 0.34748 Eigenvalues --- 0.34953 0.36175 0.36568 0.42584 0.45937 Eigenvalues --- 0.51291 0.81769 0.92395 1.00477 1.01067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.09785111D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32520 -1.16694 -0.90866 0.93154 -0.18115 Iteration 1 RMS(Cart)= 0.01625102 RMS(Int)= 0.00027933 Iteration 2 RMS(Cart)= 0.00030689 RMS(Int)= 0.00011723 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40573 0.00000 -0.00037 -0.00003 -0.00035 3.40538 R2 3.40903 0.00012 0.00035 0.00037 0.00072 3.40975 R3 3.41231 -0.00007 -0.00020 -0.00025 -0.00040 3.41190 R4 3.42447 0.00000 0.00067 -0.00035 0.00037 3.42484 R5 2.06355 -0.00012 0.00034 -0.00020 0.00012 2.06367 R6 2.06295 -0.00002 0.00004 -0.00004 0.00000 2.06295 R7 2.06314 -0.00002 -0.00011 -0.00002 -0.00013 2.06301 R8 4.89011 -0.00008 -0.04943 -0.00868 -0.05816 4.83195 R9 2.06266 0.00000 0.00009 0.00005 0.00015 2.06280 R10 2.06235 0.00000 -0.00011 -0.00002 -0.00013 2.06222 R11 2.06298 0.00000 0.00012 -0.00004 0.00008 2.06305 R12 2.05992 -0.00005 -0.00021 -0.00009 -0.00030 2.05962 R13 2.05484 0.00004 0.00013 0.00008 0.00027 2.05511 R14 2.06374 0.00000 0.00008 -0.00003 0.00005 2.06380 R15 5.08857 0.00011 -0.00509 0.00455 -0.00049 5.08808 R16 2.06047 -0.00001 -0.00019 -0.00006 -0.00031 2.06016 R17 2.06918 -0.00002 -0.00027 -0.00003 -0.00031 2.06887 R18 2.89691 0.00016 0.00064 0.00024 0.00086 2.89776 R19 4.60278 -0.00020 -0.01524 -0.00422 -0.01969 4.58309 R20 4.81421 0.00010 0.02222 0.01179 0.03386 4.84808 R21 2.06788 -0.00004 -0.00006 0.00000 -0.00006 2.06782 R22 2.06228 0.00009 0.00033 0.00013 0.00050 2.06279 R23 2.88621 0.00001 0.00002 -0.00027 -0.00025 2.88596 R24 4.72124 0.00008 0.00780 0.01226 0.02009 4.74133 R25 2.06666 -0.00004 -0.00002 -0.00011 -0.00013 2.06653 R26 2.06611 0.00000 0.00000 -0.00005 -0.00005 2.06606 R27 2.06847 -0.00001 -0.00004 0.00001 -0.00003 2.06845 R28 3.01270 0.00027 -0.00062 0.00046 -0.00016 3.01254 R29 3.00673 0.00036 0.00036 0.00062 0.00115 3.00788 R30 2.73242 0.00014 0.00009 0.00007 0.00019 2.73261 R31 2.73622 -0.00014 0.00024 -0.00013 0.00031 2.73654 R32 2.73773 -0.00014 0.00006 -0.00002 0.00003 2.73776 R33 3.11709 0.00025 0.00017 0.00037 0.00054 3.11763 R34 2.73702 -0.00025 -0.00042 -0.00014 -0.00056 2.73646 R35 3.12336 -0.00001 -0.00105 -0.00013 -0.00120 3.12216 A1 1.90448 0.00009 -0.00120 0.00066 -0.00062 1.90386 A2 1.89759 -0.00005 -0.00166 -0.00042 -0.00204 1.89555 A3 1.89929 -0.00005 0.00108 0.00009 0.00122 1.90052 A4 1.89108 -0.00009 0.00139 -0.00013 0.00129 1.89237 A5 1.90814 -0.00004 0.00094 -0.00051 0.00052 1.90866 A6 1.96256 0.00014 -0.00060 0.00032 -0.00041 1.96216 A7 1.90676 -0.00006 -0.00089 -0.00041 -0.00116 1.90560 A8 1.91402 0.00002 0.00022 0.00018 0.00040 1.91441 A9 1.90944 0.00003 -0.00018 0.00021 -0.00002 1.90942 A10 1.90958 -0.00001 -0.00011 0.00015 -0.00011 1.90947 A11 1.91300 0.00004 0.00057 0.00000 0.00062 1.91362 A12 1.91100 -0.00001 0.00040 -0.00013 0.00027 1.91127 A13 2.55780 0.00015 0.00675 0.00235 0.00882 2.56662 A14 1.91352 0.00000 -0.00146 -0.00025 -0.00170 1.91181 A15 1.91664 -0.00006 0.00138 -0.00036 0.00102 1.91766 A16 1.90965 0.00002 -0.00039 0.00026 -0.00013 1.90952 A17 1.90944 0.00001 -0.00002 -0.00008 -0.00010 1.90934 A18 1.90939 0.00000 -0.00080 -0.00009 -0.00089 1.90850 A19 1.90512 0.00003 0.00128 0.00052 0.00180 1.90692 A20 1.92600 -0.00005 0.00099 -0.00004 0.00095 1.92695 A21 1.91622 0.00016 -0.00056 -0.00024 -0.00080 1.91542 A22 1.88908 -0.00006 -0.00022 0.00017 -0.00005 1.88903 A23 1.91709 -0.00007 0.00101 -0.00006 0.00092 1.91801 A24 1.90584 0.00003 -0.00010 0.00000 -0.00009 1.90574 A25 1.90930 -0.00001 -0.00115 0.00018 -0.00096 1.90833 A26 2.98024 -0.00028 0.00110 0.00272 0.00375 2.98399 A27 1.85922 -0.00002 -0.00052 -0.00027 -0.00094 1.85828 A28 1.84570 -0.00004 0.00064 0.00013 0.00081 1.84651 A29 1.99870 0.00010 -0.00076 0.00000 -0.00069 1.99801 A30 1.87492 0.00004 0.00183 0.00002 0.00202 1.87694 A31 1.93658 -0.00008 -0.00153 0.00000 -0.00171 1.93486 A32 1.94167 0.00000 0.00057 0.00011 0.00074 1.94241 A33 2.22109 -0.00005 0.01352 0.00523 0.01914 2.24023 A34 2.65073 0.00002 -0.01310 -0.00395 -0.01702 2.63372 A35 1.02853 0.00004 -0.00161 -0.00102 -0.00254 1.02599 A36 1.91306 -0.00001 0.00037 -0.00025 0.00024 1.91330 A37 1.92311 0.00005 -0.00018 -0.00009 -0.00055 1.92256 A38 1.93792 -0.00006 -0.00042 -0.00018 -0.00057 1.93735 A39 1.87067 -0.00001 0.00069 0.00005 0.00079 1.87146 A40 1.92109 0.00001 0.00004 -0.00024 -0.00026 1.92083 A41 1.89675 0.00003 -0.00047 0.00072 0.00039 1.89714 A42 2.40458 0.00013 -0.01737 -0.00902 -0.02648 2.37809 A43 1.93265 0.00002 -0.00056 0.00004 -0.00052 1.93213 A44 1.93294 0.00008 -0.00005 0.00031 0.00027 1.93321 A45 1.94647 -0.00009 0.00010 -0.00049 -0.00039 1.94609 A46 1.88132 -0.00002 0.00018 0.00015 0.00033 1.88166 A47 1.88381 0.00002 0.00002 0.00005 0.00008 1.88389 A48 1.88434 -0.00001 0.00032 -0.00005 0.00027 1.88461 A49 2.40378 0.00017 -0.00683 -0.00226 -0.00953 2.39425 A50 1.69274 -0.00001 0.00855 0.00348 0.01198 1.70473 A51 2.16819 -0.00015 0.00082 -0.00063 0.00052 2.16870 A52 2.02061 -0.00016 0.00286 0.00026 0.00252 2.02313 A53 1.16882 -0.00007 0.00551 0.00036 0.00581 1.17463 A54 2.10599 -0.00002 0.00493 0.00351 0.00851 2.11450 A55 1.68222 0.00000 -0.00545 -0.00236 -0.00793 1.67429 A56 1.88081 -0.00001 -0.00031 0.00018 -0.00058 1.88023 A57 2.03195 0.00009 0.00064 0.00063 0.00143 2.03338 A58 1.78222 -0.00010 -0.00004 -0.00072 -0.00068 1.78154 A59 2.09966 -0.00005 0.00028 -0.00008 0.00037 2.10003 A60 1.81655 0.00003 -0.00009 -0.00029 -0.00027 1.81628 A61 1.80865 0.00002 -0.00066 -0.00001 -0.00070 1.80796 A62 1.87723 -0.00003 -0.00142 -0.00018 -0.00151 1.87572 A63 2.04281 -0.00004 -0.00031 -0.00045 -0.00079 2.04202 A64 1.78152 0.00005 0.00119 0.00068 0.00177 1.78329 A65 2.09959 0.00001 0.00033 -0.00024 0.00004 2.09963 A66 1.80938 0.00001 0.00086 0.00043 0.00127 1.81065 A67 1.80677 0.00001 -0.00010 0.00012 0.00010 1.80687 A68 1.58595 0.00010 0.00430 -0.00061 0.00349 1.58944 D1 -3.11311 0.00002 -0.00638 -0.00213 -0.00839 -3.12150 D2 -1.02032 -0.00001 -0.00693 -0.00209 -0.00899 -1.02931 D3 1.07587 0.00000 -0.00642 -0.00201 -0.00843 1.06744 D4 1.11074 0.00011 -0.00641 -0.00211 -0.00842 1.10232 D5 -3.07965 0.00007 -0.00696 -0.00207 -0.00902 -3.08867 D6 -0.98346 0.00009 -0.00645 -0.00199 -0.00846 -0.99192 D7 -1.03224 0.00000 -0.00531 -0.00230 -0.00741 -1.03964 D8 1.06056 -0.00004 -0.00586 -0.00226 -0.00801 1.05255 D9 -3.12644 -0.00003 -0.00535 -0.00218 -0.00744 -3.13388 D10 1.17745 -0.00002 0.01283 0.00301 0.01586 1.19330 D11 -3.00731 -0.00005 0.01276 0.00253 0.01531 -2.99201 D12 -0.91660 -0.00003 0.01494 0.00311 0.01807 -0.89853 D13 -3.04232 -0.00008 0.01095 0.00281 0.01379 -3.02852 D14 -0.94389 -0.00011 0.01088 0.00233 0.01325 -0.93065 D15 1.14682 -0.00010 0.01307 0.00291 0.01601 1.16283 D16 -0.89793 0.00001 0.01168 0.00281 0.01444 -0.88349 D17 1.20050 -0.00002 0.01161 0.00233 0.01389 1.21439 D18 -2.99197 -0.00001 0.01379 0.00291 0.01665 -2.97532 D19 -2.97665 0.00000 0.00378 -0.00056 0.00319 -2.97346 D20 -0.86108 -0.00002 0.00531 -0.00082 0.00443 -0.85665 D21 1.22197 0.00003 0.00345 -0.00065 0.00277 1.22475 D22 1.23874 -0.00003 0.00537 -0.00105 0.00435 1.24309 D23 -2.92888 -0.00005 0.00689 -0.00131 0.00559 -2.92329 D24 -0.84583 0.00000 0.00504 -0.00113 0.00393 -0.84189 D25 -0.87229 -0.00001 0.00362 -0.00053 0.00308 -0.86921 D26 1.24327 -0.00002 0.00515 -0.00079 0.00432 1.24759 D27 -2.95686 0.00002 0.00329 -0.00061 0.00266 -2.95419 D28 0.97112 0.00001 -0.00001 0.00206 0.00225 0.97337 D29 -1.02019 -0.00002 -0.00214 0.00210 0.00002 -1.02017 D30 3.11876 -0.00005 -0.00285 0.00187 -0.00107 3.11769 D31 3.04971 0.00007 -0.00028 0.00262 0.00253 3.05224 D32 1.05840 0.00004 -0.00241 0.00266 0.00030 1.05869 D33 -1.08584 0.00002 -0.00312 0.00242 -0.00079 -1.08663 D34 -1.13226 0.00001 0.00172 0.00232 0.00425 -1.12801 D35 -3.12357 -0.00001 -0.00040 0.00236 0.00202 -3.12156 D36 1.01538 -0.00004 -0.00111 0.00212 0.00093 1.01630 D37 0.49954 0.00002 0.01962 0.00369 0.02337 0.52291 D38 -1.59598 0.00004 0.01997 0.00363 0.02366 -1.57233 D39 2.59156 0.00004 0.01921 0.00370 0.02301 2.61456 D40 0.04325 0.00001 -0.02013 -0.00358 -0.02389 0.01936 D41 -1.41571 0.00003 -0.01434 0.00090 -0.01343 -1.42914 D42 -0.25084 0.00003 -0.01358 -0.00292 -0.01650 -0.26734 D43 1.87008 0.00003 -0.01206 -0.00317 -0.01524 1.85484 D44 -2.32146 0.00001 -0.01228 -0.00309 -0.01538 -2.33684 D45 -0.64482 0.00007 0.02334 0.00851 0.03185 -0.61298 D46 1.22106 0.00003 -0.00174 -0.00058 -0.00248 1.21858 D47 -0.39734 0.00002 -0.01304 -0.00487 -0.01775 -0.41509 D48 -3.09081 0.00000 -0.00043 -0.00054 -0.00108 -3.09189 D49 1.57397 -0.00002 -0.01172 -0.00484 -0.01634 1.55762 D50 -0.96497 -0.00002 0.00053 -0.00039 0.00010 -0.96487 D51 -2.58337 -0.00004 -0.01077 -0.00469 -0.01517 -2.59854 D52 1.19936 0.00000 -0.00362 -0.00144 -0.00492 1.19444 D53 -0.85518 -0.00001 -0.00457 -0.00130 -0.00571 -0.86089 D54 -2.95758 -0.00004 -0.00359 -0.00202 -0.00546 -2.96304 D55 -2.97847 -0.00001 -0.00600 -0.00179 -0.00793 -2.98640 D56 1.25018 -0.00002 -0.00696 -0.00165 -0.00872 1.24146 D57 -0.85222 -0.00005 -0.00597 -0.00238 -0.00847 -0.86069 D58 -0.89213 -0.00001 -0.00434 -0.00170 -0.00604 -0.89817 D59 -2.94667 -0.00002 -0.00530 -0.00156 -0.00683 -2.95350 D60 1.23412 -0.00005 -0.00431 -0.00228 -0.00658 1.22754 D61 0.75651 0.00000 0.00173 0.00096 0.00264 0.75915 D62 -2.59873 -0.00001 0.01693 0.00451 0.02143 -2.57730 D63 -2.96711 0.00004 -0.01470 -0.00417 -0.01883 -2.98594 D64 -0.03916 0.00003 0.00050 -0.00062 -0.00005 -0.03921 D65 -0.11093 -0.00004 0.01710 0.00476 0.02167 -0.08926 D66 1.99514 -0.00006 0.02417 0.00955 0.03362 2.02876 D67 -2.06309 -0.00001 -0.00769 -0.00414 -0.01199 -2.07508 D68 0.04298 -0.00003 -0.00062 0.00066 -0.00004 0.04294 D69 -1.53686 -0.00003 -0.00193 -0.00039 -0.00215 -1.53902 D70 2.66577 -0.00003 -0.00269 -0.00007 -0.00261 2.66316 D71 0.59012 -0.00005 -0.00286 -0.00021 -0.00295 0.58717 D72 1.04797 0.00001 -0.00122 0.00019 -0.00116 1.04681 D73 3.13405 0.00005 -0.00139 0.00060 -0.00091 3.13314 D74 -1.05015 0.00003 -0.00094 0.00042 -0.00064 -1.05079 D75 -3.11366 -0.00004 -0.00100 -0.00041 -0.00141 -3.11507 D76 -1.02758 0.00000 -0.00117 0.00000 -0.00116 -1.02874 D77 1.07141 -0.00002 -0.00072 -0.00018 -0.00089 1.07051 D78 -1.06996 -0.00003 -0.00043 -0.00006 -0.00037 -1.07033 D79 1.01612 0.00001 -0.00059 0.00036 -0.00012 1.01600 D80 3.11511 -0.00001 -0.00015 0.00017 0.00014 3.11525 D81 1.12817 -0.00001 0.03511 0.01631 0.05132 1.17950 D82 -0.18822 0.00008 0.02355 0.01154 0.03511 -0.15311 D83 2.23182 0.00009 0.02431 0.01229 0.03652 2.26835 D84 -2.09536 0.00010 0.02377 0.01210 0.03589 -2.05948 D85 -3.07245 0.00007 0.00497 0.00700 0.01205 -3.06039 D86 -0.65240 0.00008 0.00573 0.00775 0.01347 -0.63894 D87 1.30360 0.00008 0.00519 0.00756 0.01283 1.31643 D88 0.06192 -0.00004 -0.00060 0.00109 0.00038 0.06230 D89 -2.36548 0.00001 0.00086 0.00215 0.00289 -2.36259 D90 1.95967 -0.00002 0.00036 0.00177 0.00199 1.96166 D91 3.03015 0.00000 0.01023 0.00360 0.01383 3.04398 D92 0.60274 0.00005 0.01168 0.00466 0.01634 0.61908 D93 -1.35529 0.00002 0.01118 0.00428 0.01544 -1.33984 D94 -0.12443 -0.00004 -0.03293 -0.01614 -0.04911 -0.17355 D95 -2.51121 -0.00012 -0.03389 -0.01728 -0.05110 -2.56231 D96 1.75896 -0.00015 -0.03313 -0.01700 -0.05020 1.70877 D97 1.10958 -0.00003 0.00372 -0.00224 0.00131 1.11089 D98 -2.77388 -0.00012 0.00186 -0.00345 -0.00173 -2.77562 D99 -0.76878 -0.00008 0.00255 -0.00310 -0.00063 -0.76941 D100 -0.05913 0.00005 0.00114 -0.00080 0.00045 -0.05868 D101 2.34059 -0.00004 -0.00072 -0.00201 -0.00260 2.33800 D102 -1.93749 0.00000 -0.00003 -0.00166 -0.00149 -1.93898 D103 -0.57503 0.00006 -0.00795 -0.00379 -0.01182 -0.58685 D104 1.37424 0.00005 -0.00879 -0.00361 -0.01242 1.36182 D105 -2.70401 0.00008 -0.00806 -0.00362 -0.01173 -2.71574 Item Value Threshold Converged? Maximum Force 0.000363 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.111541 0.000006 NO RMS Displacement 0.016188 0.000004 NO Predicted change in Energy=-1.237514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.162943 -0.596042 -0.027658 2 6 0 0.103794 -2.343222 0.409656 3 1 0 1.085890 -2.656317 0.770242 4 1 0 -0.638058 -2.500903 1.194849 5 1 0 -0.167497 -2.928515 -0.471049 6 6 0 -1.469598 -0.073317 -0.590939 7 1 0 -2.166905 -0.086017 0.248804 8 1 0 -1.414753 0.936398 -1.001257 9 1 0 -1.822716 -0.757747 -1.364708 10 6 0 1.331395 -0.381728 -1.387299 11 1 0 1.519276 0.677292 -1.563550 12 1 0 2.264389 -0.889170 -1.153383 13 1 0 0.894924 -0.823290 -2.285757 14 6 0 0.626922 0.360806 1.439917 15 1 0 1.571481 -0.053419 1.793096 16 1 0 -0.134138 0.137086 2.194451 17 6 0 0.747947 1.870788 1.201771 18 1 0 -0.242157 2.291923 1.002495 19 1 0 1.364684 2.064585 0.322212 20 6 0 1.380066 2.565854 2.405765 21 1 0 2.381714 2.171363 2.597989 22 1 0 1.472322 3.640741 2.228455 23 1 0 0.781928 2.422884 3.311239 24 7 0 3.759458 0.091448 0.756905 25 8 0 3.810201 2.376761 -0.143714 26 8 0 3.250223 -1.986590 1.955638 27 16 0 4.643038 1.209333 0.042070 28 16 0 4.318505 -1.317365 1.242937 29 8 0 6.007471 1.350885 0.508114 30 8 0 5.670974 -1.345149 1.759629 31 9 0 4.814829 0.593255 -1.478689 32 9 0 4.429597 -2.156466 -0.175955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802049 0.000000 3 H 2.394412 1.092046 0.000000 4 H 2.400962 1.091666 1.782257 0.000000 5 H 2.397127 1.091699 1.784901 1.783114 0.000000 6 C 1.804361 2.937554 3.880106 3.126287 3.140382 7 H 2.400989 3.205764 4.178399 3.010656 3.549031 8 H 2.405284 3.879764 4.722184 4.152249 4.095647 9 H 2.399311 3.061624 4.077079 3.315620 2.872388 10 C 1.805501 2.929763 3.144680 3.877774 3.093916 11 H 2.412464 3.875647 4.092354 4.729036 4.128027 12 H 2.401928 3.037356 2.865659 4.066457 3.246318 13 H 2.384628 3.193953 3.568696 4.156806 2.975547 14 C 1.812349 2.940556 3.124444 3.138409 3.886197 15 H 2.365071 3.051427 2.838505 3.351140 4.051737 16 H 2.358708 3.064969 3.364512 2.865681 4.062501 17 C 2.817619 4.335927 4.560165 4.586147 5.164269 18 H 3.092840 4.685692 5.128619 4.812995 5.424931 19 H 2.940327 4.585439 4.750302 5.061240 5.282792 20 C 4.171393 5.450903 5.480196 5.586696 6.392112 21 H 4.413105 5.509918 5.322247 5.737412 6.475046 22 H 4.975424 6.402243 6.475234 6.575853 7.289133 23 H 4.543708 5.620927 5.687472 5.544290 6.621524 24 N 3.744743 4.405914 3.833844 5.123498 5.103824 25 O 4.706753 6.026767 5.795607 6.735753 6.638915 26 O 3.924077 3.523814 2.556958 3.995253 4.296142 27 S 4.830683 5.775855 5.303470 6.556274 6.366029 28 S 4.404930 4.417072 3.530726 5.096134 5.065349 29 O 6.183533 6.964878 6.352035 7.711740 7.576428 30 O 5.839004 5.814815 4.870425 6.438838 6.447536 31 F 5.015971 5.863667 5.433451 6.815834 6.183994 32 F 4.545465 4.369255 3.510772 5.261071 4.670805 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.091280 1.781493 0.000000 9 H 1.091721 1.781322 1.780072 0.000000 10 C 2.928288 3.873291 3.070474 3.176526 0.000000 11 H 3.231525 4.177942 2.998639 3.642498 1.089903 12 H 3.863240 4.716732 4.109979 4.094675 1.087516 13 H 3.004303 4.042570 3.175067 2.870226 1.092114 14 C 2.950972 3.069833 3.234049 3.888162 3.006790 15 H 3.864218 4.044927 4.207818 4.689176 3.206296 16 H 3.096147 2.822669 3.534321 4.039757 3.904599 17 C 3.451211 3.637801 3.225475 4.483784 3.481023 18 H 3.104835 3.150762 2.688392 4.171607 3.916068 19 H 3.665736 4.135529 3.278665 4.579386 2.984625 20 C 4.905715 4.926044 4.698291 5.959916 4.803950 21 H 5.480917 5.595031 5.375209 6.477645 4.848088 22 H 5.513448 5.572407 5.106830 6.566185 5.410526 23 H 5.150474 4.936468 5.062872 6.226160 5.499456 24 N 5.402487 5.950752 5.529695 6.031836 3.273682 25 O 5.837737 6.476508 5.487274 6.560924 3.911553 26 O 5.694066 5.989219 6.248927 6.186232 4.175249 27 S 6.277756 6.935128 6.153036 6.903217 3.942277 28 S 6.197814 6.675707 6.556378 6.695340 4.088567 29 O 7.690438 8.303756 7.585473 8.322597 5.334812 30 O 7.624336 8.080864 7.939488 8.140142 5.446401 31 F 6.381728 7.224283 6.257266 6.774600 3.618461 32 F 6.269947 6.926834 6.663584 6.516209 3.770398 11 12 13 14 15 11 H 0.000000 12 H 1.782480 0.000000 13 H 1.778524 1.778215 0.000000 14 C 3.149170 3.311939 3.918489 0.000000 15 H 3.435656 3.140118 4.205648 1.090187 0.000000 16 H 4.141035 4.244306 4.696122 1.094800 1.762531 17 C 3.109080 3.932393 4.409366 1.533430 2.174959 18 H 3.506318 4.588021 4.670129 2.162371 3.068381 19 H 2.346184 3.422210 3.919439 2.167122 2.586929 20 C 4.397897 5.038527 5.807929 2.522365 2.696774 21 H 4.504936 4.842873 5.918570 2.774625 2.500797 22 H 4.812851 5.708266 6.374878 3.477710 3.721047 23 H 5.230137 5.753281 6.471227 2.788914 3.010021 24 N 3.278130 2.616494 4.277861 3.217428 2.425268 25 O 3.186293 3.751703 4.829857 4.087203 3.829997 26 O 4.741005 3.441251 4.989001 3.557800 2.565491 27 S 3.552319 3.389808 4.857849 4.336261 3.754344 28 S 4.437421 3.185136 4.941326 4.059906 3.073496 29 O 4.988929 4.667878 6.218592 5.549669 4.827138 30 O 5.689498 4.505372 6.280776 5.334319 4.298317 31 F 3.297716 2.967853 4.245423 5.109878 4.652104 32 F 4.292502 2.692495 4.326955 4.838185 4.058177 16 17 18 19 20 16 H 0.000000 17 C 2.183853 0.000000 18 H 2.464904 1.094245 0.000000 19 H 3.076849 1.091579 1.759660 0.000000 20 C 2.869910 1.527184 2.162363 2.143058 0.000000 21 H 3.260466 2.170015 3.073245 2.494977 1.093559 22 H 3.854539 2.170607 2.502344 2.475806 1.093313 23 H 2.703935 2.180784 2.529071 3.066311 1.094574 24 N 4.150749 3.526068 4.573328 3.133236 3.808271 25 O 5.103036 3.382860 4.212197 2.509003 3.527202 26 O 4.002616 4.659299 5.604540 4.757663 4.942150 27 S 5.348259 4.117544 5.095051 3.399639 4.251375 28 S 4.779836 4.786951 5.821032 4.583708 5.006593 29 O 6.483549 5.330483 6.339386 4.701000 5.146853 30 O 6.007114 5.906747 6.983313 5.677728 5.841689 31 F 6.179994 5.035523 5.883439 4.160717 5.547767 32 F 5.630887 5.627740 6.557606 5.240147 6.185889 21 22 23 24 25 21 H 0.000000 22 H 1.767094 0.000000 23 H 1.769549 1.769814 0.000000 24 N 3.100615 4.471458 4.563540 0.000000 25 O 3.098338 3.562374 4.594482 2.456897 0.000000 26 O 4.295986 5.907810 5.231978 2.452453 4.874391 27 S 3.545675 4.554719 5.202724 1.594167 1.446037 28 S 4.214089 5.801278 5.547496 1.591702 3.978410 29 O 4.264607 5.363822 6.026026 2.588753 2.511035 30 O 4.887528 6.535104 6.364616 2.592906 4.575785 31 F 5.002976 5.848285 6.523438 2.522597 2.443835 32 F 5.533416 6.937887 6.814430 2.524368 4.575461 26 27 28 29 30 26 O 0.000000 27 S 3.976883 0.000000 28 S 1.448112 2.816311 0.000000 29 O 4.564700 1.448762 3.242242 0.000000 30 O 2.511952 3.245311 1.448073 2.991342 0.000000 31 F 4.571454 1.649779 3.362151 2.437988 3.870026 32 F 2.442022 3.379600 1.652176 3.906296 2.438389 31 32 31 F 0.000000 32 F 3.066999 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.625054 -0.446656 -0.367193 2 6 0 -2.740302 -2.191152 0.069654 3 1 0 -1.757056 -2.548288 0.383095 4 1 0 -3.450660 -2.319043 0.888659 5 1 0 -3.078118 -2.760779 -0.798225 6 6 0 -4.257709 0.149145 -0.852143 7 1 0 -4.914683 0.163944 0.019484 8 1 0 -4.177889 1.156978 -1.262989 9 1 0 -4.676515 -0.516328 -1.609508 10 6 0 -1.513476 -0.278781 -1.780007 11 1 0 -1.287734 0.771627 -1.963233 12 1 0 -0.593720 -0.827463 -1.591090 13 1 0 -2.010649 -0.697514 -2.657614 14 6 0 -2.051056 0.483582 1.078418 15 1 0 -1.110061 0.027085 1.386069 16 1 0 -2.784925 0.290669 1.867599 17 6 0 -1.875126 1.987671 0.837229 18 1 0 -2.854038 2.452505 0.685466 19 1 0 -1.292470 2.157470 -0.070088 20 6 0 -1.157219 2.649976 2.011220 21 1 0 -0.165948 2.211280 2.155437 22 1 0 -1.026257 3.720429 1.831465 23 1 0 -1.717865 2.530046 2.943629 24 7 0 1.031074 0.079733 0.248225 25 8 0 1.139813 2.363900 -0.650163 26 8 0 0.487905 -1.978360 1.466316 27 16 0 1.928360 1.160433 -0.505653 28 16 0 1.549898 -1.353986 0.705161 29 8 0 3.318080 1.240369 -0.104155 30 8 0 2.922618 -1.442884 1.157547 31 9 0 2.001289 0.542974 -2.033789 32 9 0 1.557240 -2.191964 -0.718716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5018957 0.2840660 0.2396506 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.9981832219 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.9268827400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.9504827849 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000935 -0.000358 -0.000869 Ang= 0.15 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1547 151. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 298. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-10 for 1931 1287. Iteration 2 A*A^-1 deviation from unit magnitude is 8.22D-15 for 149. Iteration 2 A*A^-1 deviation from orthogonality is 6.64D-15 for 2100 905. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 137. Iteration 2 A^-1*A deviation from orthogonality is 5.03D-16 for 2265 524. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62399334 A.U. after 11 cycles NFock= 11 Conv=0.64D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.81 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000105373 0.000027145 0.000078942 2 6 0.000101691 -0.000125249 0.000110956 3 1 -0.000140967 0.000187810 0.000071381 4 1 -0.000031427 0.000003666 -0.000055012 5 1 0.000004317 -0.000018474 0.000015542 6 6 -0.000147843 0.000058147 -0.000016101 7 1 -0.000017639 -0.000041240 -0.000015013 8 1 0.000054674 0.000033376 0.000099796 9 1 0.000073769 0.000127607 -0.000091873 10 6 -0.000225324 -0.000309313 0.000086626 11 1 -0.000047712 -0.000015040 0.000017760 12 1 0.000158068 0.000246689 -0.000278277 13 1 -0.000022951 -0.000004327 0.000020685 14 6 -0.000029007 0.000081394 -0.000291366 15 1 0.000122265 -0.000141645 0.000006738 16 1 0.000022522 -0.000027769 0.000044472 17 6 -0.000052521 0.000015382 0.000009889 18 1 0.000011446 -0.000021139 -0.000011011 19 1 -0.000042487 -0.000066491 -0.000006531 20 6 0.000062812 -0.000041382 -0.000022699 21 1 -0.000020261 0.000033653 0.000039395 22 1 -0.000000779 0.000020263 0.000063570 23 1 -0.000030119 -0.000009280 -0.000021422 24 7 -0.000513868 -0.000058414 0.000076618 25 8 0.000426245 0.000118328 0.000026155 26 8 0.000373526 -0.000105695 -0.000136266 27 16 0.000143198 0.000236851 0.000110966 28 16 -0.000143506 -0.000041769 0.000382711 29 8 -0.000105401 -0.000021927 -0.000153587 30 8 0.000016385 0.000068274 0.000017683 31 9 -0.000104836 -0.000067394 -0.000137185 32 9 0.000000360 -0.000142036 -0.000043544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513868 RMS 0.000131645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301142 RMS 0.000077274 Search for a local minimum. Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.75D-05 DEPred=-1.24D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.9360D-01 5.5162D-01 Trust test= 1.42D+00 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00052 0.00181 0.00238 0.00298 0.00397 Eigenvalues --- 0.00475 0.00700 0.00853 0.01200 0.01379 Eigenvalues --- 0.01561 0.02177 0.02474 0.02946 0.03398 Eigenvalues --- 0.03619 0.04017 0.04159 0.04566 0.04744 Eigenvalues --- 0.04955 0.05182 0.05437 0.05491 0.05530 Eigenvalues --- 0.05610 0.06046 0.06138 0.06300 0.06386 Eigenvalues --- 0.06676 0.06970 0.07314 0.07765 0.08529 Eigenvalues --- 0.08911 0.09061 0.10140 0.10855 0.10969 Eigenvalues --- 0.11484 0.11731 0.12364 0.12715 0.13697 Eigenvalues --- 0.13905 0.13963 0.15720 0.15901 0.15985 Eigenvalues --- 0.16056 0.16069 0.16098 0.16333 0.16544 Eigenvalues --- 0.18069 0.18576 0.19038 0.20680 0.21673 Eigenvalues --- 0.24505 0.24925 0.25192 0.25992 0.29450 Eigenvalues --- 0.29567 0.30041 0.32683 0.34016 0.34151 Eigenvalues --- 0.34267 0.34361 0.34557 0.34609 0.34648 Eigenvalues --- 0.34674 0.34696 0.34724 0.34727 0.34743 Eigenvalues --- 0.34959 0.36156 0.36622 0.42041 0.45589 Eigenvalues --- 0.50178 0.82004 0.92432 0.99975 1.01045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.54330494D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14539 -2.24671 0.17477 0.93454 -0.00799 Iteration 1 RMS(Cart)= 0.00647679 RMS(Int)= 0.00028693 Iteration 2 RMS(Cart)= 0.00003610 RMS(Int)= 0.00028490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40538 0.00008 0.00023 0.00021 0.00034 3.40572 R2 3.40975 0.00009 0.00081 0.00033 0.00114 3.41089 R3 3.41190 -0.00007 -0.00041 -0.00014 -0.00067 3.41124 R4 3.42484 -0.00006 -0.00081 0.00048 -0.00043 3.42441 R5 2.06367 -0.00007 -0.00035 0.00004 -0.00018 2.06349 R6 2.06295 -0.00002 -0.00011 0.00001 -0.00009 2.06286 R7 2.06301 0.00000 -0.00010 -0.00007 -0.00017 2.06284 R8 4.83195 0.00002 0.02245 -0.00731 0.01533 4.84728 R9 2.06280 0.00000 -0.00003 0.00001 -0.00003 2.06278 R10 2.06222 -0.00001 0.00004 -0.00018 -0.00014 2.06208 R11 2.06305 -0.00003 0.00002 -0.00017 -0.00015 2.06290 R12 2.05962 -0.00003 -0.00003 -0.00006 -0.00009 2.05953 R13 2.05511 0.00002 0.00006 0.00006 -0.00009 2.05502 R14 2.06380 -0.00001 -0.00003 0.00004 0.00000 2.06380 R15 5.08808 0.00007 0.02250 0.00091 0.02321 5.11128 R16 2.06016 0.00003 0.00002 0.00016 0.00038 2.06054 R17 2.06887 0.00002 -0.00006 -0.00004 -0.00011 2.06876 R18 2.89776 0.00005 0.00038 -0.00003 0.00039 2.89815 R19 4.58309 -0.00027 0.00005 -0.00574 -0.00510 4.57799 R20 4.84808 0.00002 -0.00204 0.00697 0.00527 4.85335 R21 2.06782 -0.00001 -0.00014 0.00006 -0.00008 2.06775 R22 2.06279 0.00013 -0.00014 0.00014 -0.00009 2.06269 R23 2.88596 0.00004 -0.00014 0.00017 0.00003 2.88599 R24 4.74133 0.00021 -0.00459 0.00818 0.00348 4.74481 R25 2.06653 -0.00003 -0.00022 -0.00001 -0.00023 2.06629 R26 2.06606 0.00001 -0.00002 0.00003 0.00001 2.06608 R27 2.06845 0.00000 0.00000 -0.00001 0.00000 2.06844 R28 3.01254 0.00026 0.00172 -0.00016 0.00161 3.01415 R29 3.00788 0.00016 0.00236 -0.00015 0.00178 3.00967 R30 2.73261 -0.00013 0.00032 -0.00029 -0.00007 2.73255 R31 2.73654 -0.00020 -0.00023 -0.00005 -0.00078 2.73576 R32 2.73776 -0.00015 -0.00023 -0.00020 -0.00043 2.73733 R33 3.11763 0.00014 0.00138 -0.00015 0.00124 3.11887 R34 2.73646 0.00002 -0.00035 0.00000 -0.00034 2.73612 R35 3.12216 0.00016 -0.00040 -0.00030 -0.00070 3.12146 A1 1.90386 0.00016 0.00158 0.00132 0.00316 1.90702 A2 1.89555 -0.00002 -0.00023 -0.00030 -0.00065 1.89490 A3 1.90052 -0.00007 -0.00108 0.00002 -0.00120 1.89931 A4 1.89237 -0.00013 -0.00183 -0.00059 -0.00254 1.88983 A5 1.90866 -0.00006 -0.00039 -0.00004 -0.00068 1.90798 A6 1.96216 0.00013 0.00198 -0.00035 0.00202 1.96418 A7 1.90560 -0.00004 -0.00086 -0.00037 -0.00156 1.90404 A8 1.91441 0.00001 0.00014 -0.00014 0.00005 1.91446 A9 1.90942 0.00002 0.00081 0.00035 0.00127 1.91069 A10 1.90947 0.00002 -0.00034 0.00004 0.00003 1.90949 A11 1.91362 0.00002 0.00036 0.00012 0.00036 1.91398 A12 1.91127 -0.00002 -0.00011 0.00000 -0.00014 1.91113 A13 2.56662 0.00009 0.00016 0.00199 0.00284 2.56946 A14 1.91181 0.00004 0.00026 0.00019 0.00045 1.91226 A15 1.91766 -0.00013 -0.00134 -0.00049 -0.00183 1.91583 A16 1.90952 0.00003 0.00039 -0.00010 0.00029 1.90982 A17 1.90934 0.00002 -0.00024 0.00011 -0.00013 1.90922 A18 1.90850 0.00002 0.00045 0.00065 0.00111 1.90961 A19 1.90692 0.00001 0.00048 -0.00036 0.00012 1.90705 A20 1.92695 -0.00010 -0.00059 -0.00016 -0.00075 1.92621 A21 1.91542 0.00018 0.00154 0.00064 0.00216 1.91758 A22 1.88903 -0.00004 -0.00055 -0.00025 -0.00079 1.88823 A23 1.91801 -0.00006 -0.00111 0.00009 -0.00091 1.91710 A24 1.90574 0.00003 0.00003 -0.00004 -0.00001 1.90573 A25 1.90833 -0.00001 0.00069 -0.00029 0.00031 1.90864 A26 2.98399 -0.00030 -0.00271 0.00175 -0.00077 2.98322 A27 1.85828 0.00002 -0.00106 0.00031 -0.00026 1.85802 A28 1.84651 -0.00006 0.00006 0.00020 0.00015 1.84666 A29 1.99801 0.00010 0.00083 -0.00113 -0.00055 1.99745 A30 1.87694 0.00004 0.00014 0.00011 -0.00021 1.87672 A31 1.93486 -0.00009 -0.00040 0.00042 0.00043 1.93529 A32 1.94241 0.00000 0.00036 0.00014 0.00042 1.94284 A33 2.24023 -0.00007 -0.00295 0.00423 0.00023 2.24046 A34 2.63372 0.00003 0.00779 -0.00355 0.00393 2.63765 A35 1.02599 0.00004 0.00071 -0.00045 -0.00002 1.02597 A36 1.91330 -0.00001 -0.00020 -0.00027 -0.00071 1.91259 A37 1.92256 0.00005 -0.00132 0.00027 -0.00050 1.92206 A38 1.93735 -0.00007 -0.00002 0.00086 0.00079 1.93814 A39 1.87146 -0.00002 0.00027 -0.00040 -0.00023 1.87123 A40 1.92083 0.00000 -0.00045 -0.00040 -0.00072 1.92011 A41 1.89714 0.00004 0.00175 -0.00011 0.00134 1.89849 A42 2.37809 0.00016 0.00605 -0.00795 -0.00191 2.37618 A43 1.93213 0.00008 0.00039 0.00046 0.00085 1.93297 A44 1.93321 0.00008 0.00088 -0.00050 0.00037 1.93358 A45 1.94609 -0.00010 -0.00104 0.00008 -0.00096 1.94512 A46 1.88166 -0.00005 0.00001 0.00004 0.00005 1.88171 A47 1.88389 0.00000 0.00010 -0.00005 0.00005 1.88394 A48 1.88461 -0.00002 -0.00034 -0.00003 -0.00037 1.88424 A49 2.39425 0.00014 0.00333 -0.00203 0.00231 2.39656 A50 1.70473 -0.00002 -0.00124 0.00275 0.00168 1.70641 A51 2.16870 -0.00012 -0.00295 -0.00011 -0.00389 2.16482 A52 2.02313 -0.00024 -0.00640 -0.00087 -0.00611 2.01702 A53 1.17463 -0.00007 -0.00548 0.00069 -0.00460 1.17004 A54 2.11450 -0.00001 -0.00116 0.00419 0.00283 2.11733 A55 1.67429 -0.00004 0.00013 -0.00206 -0.00155 1.67274 A56 1.88023 0.00010 -0.00002 0.00087 0.00181 1.88204 A57 2.03338 0.00005 0.00128 0.00016 0.00115 2.03454 A58 1.78154 -0.00011 -0.00088 0.00010 -0.00102 1.78052 A59 2.10003 -0.00010 -0.00042 -0.00052 -0.00135 2.09867 A60 1.81628 0.00001 -0.00052 -0.00046 -0.00113 1.81515 A61 1.80796 0.00004 0.00021 -0.00026 0.00002 1.80798 A62 1.87572 0.00003 0.00037 -0.00032 -0.00025 1.87547 A63 2.04202 -0.00003 -0.00069 -0.00009 -0.00069 2.04133 A64 1.78329 -0.00001 0.00040 0.00020 0.00090 1.78419 A65 2.09963 -0.00001 -0.00042 0.00012 -0.00016 2.09947 A66 1.81065 0.00000 0.00021 0.00003 0.00032 1.81098 A67 1.80687 0.00001 0.00040 0.00014 0.00029 1.80716 A68 1.58944 0.00011 -0.00262 0.00027 -0.00183 1.58761 D1 -3.12150 0.00001 0.00206 -0.00133 0.00043 -3.12107 D2 -1.02931 0.00001 0.00120 -0.00159 -0.00046 -1.02977 D3 1.06744 0.00000 0.00165 -0.00146 0.00018 1.06762 D4 1.10232 0.00008 0.00349 -0.00120 0.00207 1.10440 D5 -3.08867 0.00009 0.00263 -0.00146 0.00118 -3.08749 D6 -0.99192 0.00008 0.00308 -0.00133 0.00182 -0.99010 D7 -1.03964 -0.00002 0.00187 -0.00059 0.00075 -1.03889 D8 1.05255 -0.00001 0.00101 -0.00085 -0.00014 1.05240 D9 -3.13388 -0.00002 0.00146 -0.00072 0.00050 -3.13339 D10 1.19330 -0.00004 -0.01437 -0.00045 -0.01486 1.17845 D11 -2.99201 -0.00007 -0.01535 -0.00049 -0.01587 -3.00788 D12 -0.89853 -0.00011 -0.01533 -0.00130 -0.01667 -0.91520 D13 -3.02852 -0.00005 -0.01481 -0.00040 -0.01532 -3.04384 D14 -0.93065 -0.00008 -0.01579 -0.00045 -0.01633 -0.94698 D15 1.16283 -0.00013 -0.01577 -0.00126 -0.01713 1.14570 D16 -0.88349 -0.00001 -0.01377 -0.00123 -0.01487 -0.89836 D17 1.21439 -0.00003 -0.01474 -0.00128 -0.01588 1.19850 D18 -2.97532 -0.00008 -0.01473 -0.00209 -0.01668 -2.99200 D19 -2.97346 0.00001 -0.00500 -0.00193 -0.00682 -2.98028 D20 -0.85665 -0.00002 -0.00577 -0.00150 -0.00703 -0.86369 D21 1.22475 0.00005 -0.00436 -0.00163 -0.00588 1.21886 D22 1.24309 -0.00010 -0.00572 -0.00301 -0.00879 1.23429 D23 -2.92329 -0.00012 -0.00648 -0.00258 -0.00901 -2.93230 D24 -0.84189 -0.00005 -0.00508 -0.00271 -0.00786 -0.84975 D25 -0.86921 -0.00002 -0.00524 -0.00233 -0.00749 -0.87671 D26 1.24759 -0.00004 -0.00600 -0.00190 -0.00770 1.23989 D27 -2.95419 0.00003 -0.00460 -0.00203 -0.00656 -2.96075 D28 0.97337 0.00000 -0.00022 0.00162 0.00086 0.97424 D29 -1.02017 -0.00002 0.00006 0.00127 0.00116 -1.01902 D30 3.11769 -0.00003 -0.00096 0.00166 0.00086 3.11854 D31 3.05224 0.00011 0.00083 0.00321 0.00358 3.05581 D32 1.05869 0.00009 0.00111 0.00286 0.00387 1.06256 D33 -1.08663 0.00008 0.00009 0.00325 0.00357 -1.08306 D34 -1.12801 0.00000 -0.00047 0.00221 0.00121 -1.12680 D35 -3.12156 -0.00002 -0.00018 0.00186 0.00150 -3.12005 D36 1.01630 -0.00004 -0.00121 0.00225 0.00121 1.01751 D37 0.52291 0.00003 -0.00312 0.00073 -0.00245 0.52046 D38 -1.57233 0.00003 -0.00256 0.00110 -0.00158 -1.57390 D39 2.61456 0.00004 -0.00244 0.00100 -0.00164 2.61293 D40 0.01936 0.00001 0.00325 -0.00089 0.00284 0.02219 D41 -1.42914 0.00010 0.00591 0.00334 0.00928 -1.41987 D42 -0.26734 0.00006 0.00903 0.00070 0.00971 -0.25762 D43 1.85484 0.00001 0.00857 0.00097 0.00959 1.86443 D44 -2.33684 0.00001 0.00835 0.00080 0.00921 -2.32764 D45 -0.61298 0.00006 -0.00694 0.00454 -0.00238 -0.61536 D46 1.21858 0.00003 0.00402 0.00037 0.00489 1.22347 D47 -0.41509 0.00006 0.00460 -0.00322 0.00094 -0.41415 D48 -3.09189 -0.00001 0.00366 0.00080 0.00485 -3.08705 D49 1.55762 0.00001 0.00425 -0.00280 0.00089 1.55851 D50 -0.96487 -0.00004 0.00394 0.00129 0.00549 -0.95938 D51 -2.59854 -0.00002 0.00453 -0.00230 0.00153 -2.59701 D52 1.19444 -0.00003 -0.00069 -0.00209 -0.00314 1.19130 D53 -0.86089 -0.00004 -0.00010 -0.00160 -0.00214 -0.86303 D54 -2.96304 -0.00008 -0.00140 -0.00220 -0.00401 -2.96705 D55 -2.98640 -0.00001 -0.00177 -0.00216 -0.00356 -2.98996 D56 1.24146 -0.00002 -0.00118 -0.00167 -0.00255 1.23890 D57 -0.86069 -0.00006 -0.00248 -0.00228 -0.00442 -0.86512 D58 -0.89817 -0.00002 -0.00163 -0.00165 -0.00326 -0.90143 D59 -2.95350 -0.00003 -0.00104 -0.00117 -0.00226 -2.95576 D60 1.22754 -0.00007 -0.00234 -0.00177 -0.00413 1.22341 D61 0.75915 -0.00001 -0.00619 -0.00015 -0.00625 0.75290 D62 -2.57730 -0.00004 -0.01000 0.00378 -0.00609 -2.58340 D63 -2.98594 0.00004 0.00358 -0.00458 -0.00122 -2.98716 D64 -0.03921 0.00001 -0.00023 -0.00065 -0.00106 -0.04027 D65 -0.08926 -0.00010 -0.00550 0.00281 -0.00223 -0.09149 D66 2.02876 -0.00009 -0.00632 0.00818 0.00216 2.03091 D67 -2.07508 -0.00002 0.00111 -0.00468 -0.00320 -2.07828 D68 0.04294 0.00000 0.00029 0.00068 0.00119 0.04413 D69 -1.53902 -0.00002 -0.00613 -0.00091 -0.00739 -1.54640 D70 2.66316 -0.00003 -0.00531 -0.00050 -0.00612 2.65704 D71 0.58717 -0.00005 -0.00586 0.00025 -0.00586 0.58130 D72 1.04681 0.00002 0.00249 -0.00083 0.00191 1.04872 D73 3.13314 0.00006 0.00333 -0.00080 0.00277 3.13591 D74 -1.05079 0.00003 0.00279 -0.00112 0.00191 -1.04888 D75 -3.11507 -0.00004 0.00192 -0.00086 0.00105 -3.11402 D76 -1.02874 0.00001 0.00276 -0.00084 0.00191 -1.02683 D77 1.07051 -0.00003 0.00222 -0.00116 0.00105 1.07156 D78 -1.07033 -0.00003 0.00300 -0.00163 0.00114 -1.06919 D79 1.01600 0.00002 0.00384 -0.00161 0.00200 1.01800 D80 3.11525 -0.00002 0.00331 -0.00193 0.00115 3.11640 D81 1.17950 -0.00006 0.00105 0.01349 0.01475 1.19425 D82 -0.15311 0.00010 0.00056 0.00895 0.00960 -0.14351 D83 2.26835 0.00010 0.00124 0.00930 0.01078 2.27912 D84 -2.05948 0.00010 0.00150 0.00912 0.01066 -2.04882 D85 -3.06039 0.00012 0.00472 0.00409 0.00873 -3.05166 D86 -0.63894 0.00012 0.00540 0.00444 0.00991 -0.62903 D87 1.31643 0.00012 0.00567 0.00426 0.00979 1.32622 D88 0.06230 -0.00001 0.00037 0.00110 0.00177 0.06407 D89 -2.36259 0.00000 0.00132 0.00136 0.00303 -2.35956 D90 1.96166 0.00000 0.00088 0.00110 0.00241 1.96407 D91 3.04398 0.00001 -0.00111 0.00397 0.00273 3.04670 D92 0.61908 0.00001 -0.00016 0.00423 0.00399 0.62307 D93 -1.33984 0.00001 -0.00060 0.00398 0.00336 -1.33648 D94 -0.17355 -0.00002 0.00267 -0.01302 -0.01013 -0.18368 D95 -2.56231 -0.00010 0.00111 -0.01375 -0.01266 -2.57497 D96 1.70877 -0.00010 0.00147 -0.01278 -0.01108 1.69769 D97 1.11089 -0.00010 -0.00678 -0.00190 -0.00830 1.10259 D98 -2.77562 -0.00011 -0.00789 -0.00228 -0.00987 -2.78549 D99 -0.76941 -0.00010 -0.00744 -0.00201 -0.00934 -0.77875 D100 -0.05868 0.00001 -0.00039 -0.00084 -0.00151 -0.06019 D101 2.33800 0.00000 -0.00150 -0.00123 -0.00308 2.33491 D102 -1.93898 0.00001 -0.00105 -0.00096 -0.00255 -1.94153 D103 -0.58685 0.00006 0.00239 -0.00334 -0.00080 -0.58765 D104 1.36182 0.00009 0.00300 -0.00360 -0.00064 1.36118 D105 -2.71574 0.00008 0.00282 -0.00338 -0.00053 -2.71627 Item Value Threshold Converged? Maximum Force 0.000301 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.033168 0.000006 NO RMS Displacement 0.006479 0.000004 NO Predicted change in Energy=-2.017058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.161284 -0.597347 -0.027871 2 6 0 0.099685 -2.344173 0.411262 3 1 0 1.081846 -2.656663 0.771908 4 1 0 -0.641709 -2.499927 1.197203 5 1 0 -0.172567 -2.931073 -0.467965 6 6 0 -1.469244 -0.067295 -0.592063 7 1 0 -2.170836 -0.091028 0.243844 8 1 0 -1.410933 0.948116 -0.987372 9 1 0 -1.818022 -0.740195 -1.377708 10 6 0 1.327415 -0.387738 -1.389768 11 1 0 1.511603 0.670905 -1.571796 12 1 0 2.263006 -0.890298 -1.155909 13 1 0 0.890091 -0.835139 -2.284920 14 6 0 0.627867 0.358258 1.439405 15 1 0 1.572482 -0.057479 1.791279 16 1 0 -0.132377 0.135008 2.194820 17 6 0 0.750227 1.868282 1.200878 18 1 0 -0.239523 2.289172 0.999561 19 1 0 1.368015 2.060821 0.321843 20 6 0 1.379145 2.564696 2.405790 21 1 0 2.380954 2.172293 2.600726 22 1 0 1.469607 3.639821 2.228949 23 1 0 0.778832 2.420669 3.309654 24 7 0 3.758873 0.092416 0.758772 25 8 0 3.815784 2.382483 -0.135651 26 8 0 3.257324 -1.988902 1.955537 27 16 0 4.643351 1.210260 0.043080 28 16 0 4.323837 -1.314830 1.245599 29 8 0 6.011041 1.345556 0.500648 30 8 0 5.674694 -1.335260 1.766327 31 9 0 4.803176 0.598124 -1.481281 32 9 0 4.443218 -2.153389 -0.172505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802230 0.000000 3 H 2.393295 1.091951 0.000000 4 H 2.401128 1.091617 1.782157 0.000000 5 H 2.398211 1.091610 1.784976 1.782910 0.000000 6 C 1.804963 2.941492 3.882436 3.131132 3.146109 7 H 2.401868 3.203116 4.176275 3.008308 3.544800 8 H 2.404364 3.882951 4.722652 4.153682 4.105051 9 H 2.400025 3.074209 4.086922 3.333247 2.887058 10 C 1.805148 2.928936 3.143433 3.877011 3.093253 11 H 2.411541 3.875142 4.092719 4.728455 4.126635 12 H 2.403232 3.041337 2.869087 4.070062 3.251160 13 H 2.383690 3.189251 3.563555 4.152483 2.970439 14 C 1.812120 2.939250 3.121121 3.136831 3.885673 15 H 2.364793 3.050009 2.834713 3.349795 4.050546 16 H 2.358587 3.062886 3.360422 2.863135 4.061144 17 C 2.817091 4.334914 4.557314 4.584621 5.164338 18 H 3.090025 4.682846 5.124365 4.810019 5.423013 19 H 2.940129 4.584827 4.747537 5.060205 5.283578 20 C 4.171858 5.450886 5.479100 5.585243 6.392945 21 H 4.416713 5.513294 5.324572 5.738990 6.479326 22 H 4.975795 6.402255 6.474491 6.574090 7.290180 23 H 4.541900 5.618331 5.684300 5.540095 6.619419 24 N 3.746628 4.409920 3.837197 5.126167 5.109069 25 O 4.716606 6.037366 5.804401 6.744159 6.652162 26 O 3.931386 3.532944 2.565071 4.004832 4.304091 27 S 4.833363 5.780524 5.307410 6.559676 6.372195 28 S 4.411729 4.427090 3.540537 5.105237 5.076041 29 O 6.186587 6.968947 6.355179 7.715699 7.580552 30 O 5.844771 5.825362 4.881519 6.448046 6.459810 31 F 5.008864 5.861883 5.433121 6.813147 6.183855 32 F 4.558195 4.386738 3.527609 5.277563 4.690155 6 7 8 9 10 6 C 0.000000 7 H 1.091574 0.000000 8 H 1.091205 1.781338 0.000000 9 H 1.091641 1.781944 1.780022 0.000000 10 C 2.925802 3.872271 3.073268 3.165145 0.000000 11 H 3.223394 4.175817 2.993262 3.621503 1.089855 12 H 3.863282 4.717742 4.111690 4.089806 1.087468 13 H 3.003633 4.039508 3.187215 2.857608 1.092115 14 C 2.950565 3.076356 3.223955 3.889101 3.008339 15 H 3.864262 4.050693 4.199154 4.690854 3.207522 16 H 3.097557 2.830674 3.524513 4.046027 3.905576 17 C 3.447774 3.645191 3.210258 4.477629 3.483421 18 H 3.098131 3.156965 2.668058 4.161746 3.915359 19 H 3.662532 4.142463 3.267217 4.570011 2.987759 20 C 4.901818 4.932468 4.680963 5.954749 4.808930 21 H 5.480299 5.603240 5.362039 6.476258 4.856722 22 H 5.507964 5.577876 5.087977 6.557517 5.416324 23 H 5.144629 4.940482 5.042611 6.221421 5.502060 24 N 5.402173 5.954851 5.523417 6.029888 3.280056 25 O 5.843051 6.488597 5.486476 6.560000 3.929239 26 O 5.702920 5.999728 6.251353 6.199108 4.180831 27 S 6.276892 6.940230 6.146943 6.897265 3.949948 28 S 6.204283 6.684458 6.557032 6.703311 4.096731 29 O 7.690568 8.311006 7.580096 8.317019 5.339882 30 O 7.629259 8.088165 7.937429 8.147384 5.455050 31 F 6.369988 7.217190 6.243524 6.755893 3.614031 32 F 6.283711 6.940633 6.674910 6.530908 3.782523 11 12 13 14 15 11 H 0.000000 12 H 1.781831 0.000000 13 H 1.778480 1.778371 0.000000 14 C 3.153739 3.311831 3.919638 0.000000 15 H 3.441588 3.139479 4.205451 1.090390 0.000000 16 H 4.144545 4.244584 4.696243 1.094743 1.762510 17 C 3.114663 3.930993 4.413483 1.533636 2.175599 18 H 3.506723 4.584510 4.671741 2.162003 3.068705 19 H 2.353371 3.419629 3.925584 2.166908 2.586165 20 C 4.407400 5.040227 5.813846 2.523229 2.700149 21 H 4.518835 4.848265 5.927635 2.777175 2.506135 22 H 4.823058 5.710405 6.382486 3.478586 3.724536 23 H 5.237097 5.753827 6.473942 2.788218 3.012733 24 N 3.288832 2.620944 4.284195 3.215141 2.422570 25 O 3.209558 3.763395 4.850993 4.091590 3.833912 26 O 4.750178 3.446258 4.991637 3.562246 2.568281 27 S 3.564628 3.393518 4.867258 4.335867 3.754144 28 S 4.448540 3.192881 4.948260 4.061646 3.073865 29 O 4.999512 4.668083 6.224062 5.552890 4.830635 30 O 5.700797 4.514097 6.289289 5.333417 4.296683 31 F 3.293621 2.962049 4.244092 5.101093 4.645089 32 F 4.304534 2.704775 4.338755 4.843917 4.060839 16 17 18 19 20 16 H 0.000000 17 C 2.184296 0.000000 18 H 2.465877 1.094204 0.000000 19 H 3.077008 1.091529 1.759438 0.000000 20 C 2.869249 1.527201 2.161823 2.144026 0.000000 21 H 3.260693 2.170545 3.073156 2.496353 1.093435 22 H 3.853730 2.170896 2.501355 2.478027 1.093321 23 H 2.701371 2.180112 2.528018 3.066536 1.094573 24 N 4.147997 3.521521 4.568467 3.127576 3.806303 25 O 5.105900 3.383541 4.212236 2.510845 3.525526 26 O 4.007284 4.661857 5.607472 4.758015 4.946265 27 S 5.347311 4.114596 5.091303 3.395437 4.251110 28 S 4.781306 4.785904 5.820104 4.580964 5.006792 29 O 6.486696 5.332891 6.341047 4.701198 5.154641 30 O 6.005612 5.901931 6.978711 5.671630 5.836978 31 F 6.171538 5.023313 5.868819 4.146212 5.540822 32 F 5.637115 5.630115 6.560347 5.240308 6.188414 21 22 23 24 25 21 H 0.000000 22 H 1.767034 0.000000 23 H 1.769481 1.769584 0.000000 24 N 3.101184 4.470598 4.561623 0.000000 25 O 3.096881 3.560446 4.592893 2.459195 0.000000 26 O 4.301143 5.912123 5.236494 2.452689 4.877904 27 S 3.547605 4.555594 5.202893 1.595021 1.446001 28 S 4.215588 5.801910 5.548092 1.592647 3.979458 29 O 4.274500 5.373574 6.035097 2.590222 2.509830 30 O 4.883428 6.530559 6.360686 2.593028 4.571069 31 F 5.000795 5.842124 6.516907 2.522726 2.443277 32 F 5.536720 6.940506 6.817269 2.525717 4.579210 26 27 28 29 30 26 O 0.000000 27 S 3.976581 0.000000 28 S 1.447699 2.814999 0.000000 29 O 4.562704 1.448533 3.237169 0.000000 30 O 2.511320 3.242363 1.447892 2.983596 0.000000 31 F 4.571005 1.650434 3.365269 2.438367 3.878721 32 F 2.441714 3.376487 1.651803 3.892791 2.438225 31 32 31 F 0.000000 32 F 3.068108 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628350 -0.448267 -0.366111 2 6 0 -2.745484 -2.192846 0.070647 3 1 0 -1.761849 -2.549727 0.382825 4 1 0 -3.454520 -2.319861 0.890868 5 1 0 -3.085022 -2.762997 -0.796102 6 6 0 -4.259177 0.155302 -0.849846 7 1 0 -4.920307 0.158197 0.018734 8 1 0 -4.175337 1.169103 -1.244694 9 1 0 -4.674375 -0.497877 -1.619683 10 6 0 -1.520686 -0.283217 -1.781879 11 1 0 -1.299125 0.767234 -1.969621 12 1 0 -0.597937 -0.827331 -1.594629 13 1 0 -2.019586 -0.706710 -2.656218 14 6 0 -2.050549 0.478875 1.079687 15 1 0 -1.109334 0.020531 1.384621 16 1 0 -2.782821 0.285403 1.870136 17 6 0 -1.873575 1.983248 0.839728 18 1 0 -2.852396 2.447981 0.687360 19 1 0 -1.290726 2.152870 -0.067439 20 6 0 -1.157723 2.645630 2.014951 21 1 0 -0.165924 2.208861 2.160445 22 1 0 -1.028718 3.716620 1.836939 23 1 0 -1.719815 2.523590 2.946213 24 7 0 1.029585 0.079718 0.248678 25 8 0 1.144091 2.369432 -0.641117 26 8 0 0.495021 -1.983480 1.462405 27 16 0 1.927004 1.161294 -0.505592 28 16 0 1.554883 -1.353233 0.703910 29 8 0 3.319653 1.234439 -0.113892 30 8 0 2.926922 -1.435235 1.159076 31 9 0 1.986635 0.550180 -2.037557 32 9 0 1.569302 -2.189300 -0.720603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5018894 0.2836762 0.2394531 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.5539648809 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.4827158518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.5063368096 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000558 -0.000521 -0.000317 Ang= -0.09 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2419 1034. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-06 for 1932 1287. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 756. Iteration 2 A*A^-1 deviation from orthogonality is 1.02D-14 for 1193 287. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 586. Iteration 2 A^-1*A deviation from orthogonality is 7.44D-16 for 2430 412. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62402063 A.U. after 10 cycles NFock= 10 Conv=0.68D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.82 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000188580 -0.000072007 -0.000025076 2 6 -0.000067342 0.000068310 0.000091447 3 1 -0.000072698 0.000130672 0.000083121 4 1 -0.000034819 -0.000008537 -0.000022326 5 1 0.000016060 -0.000006941 -0.000040395 6 6 0.000160139 -0.000209517 0.000255349 7 1 -0.000040067 -0.000044970 -0.000049552 8 1 0.000004286 0.000068369 0.000001765 9 1 0.000011967 0.000088803 -0.000062375 10 6 -0.000068578 -0.000128613 0.000087426 11 1 -0.000029713 0.000075254 -0.000005281 12 1 0.000168479 0.000128255 -0.000150734 13 1 0.000010797 -0.000002964 0.000011994 14 6 0.000236682 0.000186705 -0.000277573 15 1 0.000021572 -0.000042283 -0.000009274 16 1 -0.000045036 0.000002420 0.000039972 17 6 -0.000164456 -0.000089156 0.000038859 18 1 -0.000006897 0.000011229 -0.000029269 19 1 0.000036098 -0.000031457 -0.000021808 20 6 -0.000019386 -0.000074378 -0.000006937 21 1 0.000035701 -0.000023544 0.000017931 22 1 0.000007017 0.000000838 0.000006597 23 1 -0.000002032 0.000001678 0.000012713 24 7 -0.000013304 0.000093103 -0.000067537 25 8 0.000190820 -0.000087980 0.000173276 26 8 -0.000008622 -0.000313207 0.000046042 27 16 -0.000141341 0.000229701 -0.000290936 28 16 -0.000199334 0.000367654 0.000268052 29 8 0.000127677 -0.000084662 -0.000031480 30 8 0.000199605 -0.000065631 0.000068203 31 9 -0.000068325 -0.000048927 0.000051367 32 9 -0.000056369 -0.000118218 -0.000163560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367654 RMS 0.000116105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214239 RMS 0.000058050 Search for a local minimum. Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -2.73D-05 DEPred=-2.02D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 9.2771D-01 2.3689D-01 Trust test= 1.35D+00 RLast= 7.90D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00036 0.00184 0.00232 0.00275 0.00394 Eigenvalues --- 0.00427 0.00661 0.00736 0.00892 0.01242 Eigenvalues --- 0.01560 0.02179 0.02468 0.02767 0.03505 Eigenvalues --- 0.03611 0.04016 0.04198 0.04546 0.04737 Eigenvalues --- 0.04953 0.05208 0.05402 0.05450 0.05499 Eigenvalues --- 0.05572 0.05625 0.06121 0.06146 0.06332 Eigenvalues --- 0.06660 0.06704 0.07021 0.07418 0.08340 Eigenvalues --- 0.08645 0.09479 0.10065 0.10784 0.10964 Eigenvalues --- 0.11297 0.11574 0.12088 0.13079 0.13649 Eigenvalues --- 0.13907 0.14036 0.15740 0.15901 0.15985 Eigenvalues --- 0.16020 0.16060 0.16080 0.16404 0.16857 Eigenvalues --- 0.17929 0.18467 0.18860 0.20818 0.21740 Eigenvalues --- 0.24854 0.24867 0.25087 0.26230 0.29488 Eigenvalues --- 0.29790 0.30561 0.32742 0.33869 0.34128 Eigenvalues --- 0.34284 0.34365 0.34538 0.34621 0.34648 Eigenvalues --- 0.34670 0.34699 0.34706 0.34741 0.34780 Eigenvalues --- 0.35289 0.35864 0.36606 0.42437 0.45528 Eigenvalues --- 0.50284 0.81224 0.92707 1.00676 1.02693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.86997839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34484 1.71298 -4.15172 1.51054 0.58336 Iteration 1 RMS(Cart)= 0.01526182 RMS(Int)= 0.00032072 Iteration 2 RMS(Cart)= 0.00034142 RMS(Int)= 0.00018705 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40572 -0.00008 0.00027 -0.00055 -0.00034 3.40538 R2 3.41089 -0.00020 0.00160 -0.00059 0.00101 3.41189 R3 3.41124 0.00005 -0.00083 -0.00006 -0.00096 3.41027 R4 3.42441 -0.00005 -0.00102 0.00040 -0.00064 3.42377 R5 2.06349 -0.00001 -0.00052 0.00000 -0.00042 2.06307 R6 2.06286 0.00000 -0.00017 0.00006 -0.00011 2.06275 R7 2.06284 0.00003 -0.00018 0.00002 -0.00015 2.06269 R8 4.84728 0.00002 -0.00283 -0.02242 -0.02513 4.82215 R9 2.06278 -0.00002 0.00005 -0.00004 0.00001 2.06279 R10 2.06208 0.00006 -0.00007 -0.00003 -0.00010 2.06198 R11 2.06290 -0.00001 -0.00006 -0.00018 -0.00023 2.06267 R12 2.05953 0.00007 -0.00026 0.00017 -0.00009 2.05944 R13 2.05502 0.00001 0.00021 0.00024 0.00033 2.05535 R14 2.06380 -0.00001 -0.00005 0.00002 -0.00002 2.06378 R15 5.11128 -0.00004 0.02626 -0.00815 0.01801 5.12929 R16 2.06054 0.00001 -0.00010 0.00040 0.00043 2.06097 R17 2.06876 0.00006 -0.00020 0.00013 -0.00007 2.06870 R18 2.89815 -0.00018 0.00096 -0.00060 0.00038 2.89853 R19 4.57799 0.00001 -0.01283 -0.01105 -0.02358 4.55442 R20 4.85335 -0.00002 0.02026 0.00974 0.03018 4.88353 R21 2.06775 0.00002 -0.00016 0.00014 -0.00003 2.06772 R22 2.06269 0.00008 0.00021 0.00037 0.00057 2.06326 R23 2.88599 -0.00002 -0.00031 0.00007 -0.00024 2.88575 R24 4.74481 0.00009 0.01670 0.01528 0.03189 4.77670 R25 2.06629 0.00004 -0.00038 0.00011 -0.00027 2.06602 R26 2.06608 0.00000 -0.00006 0.00005 -0.00001 2.06607 R27 2.06844 0.00002 -0.00001 0.00007 0.00006 2.06850 R28 3.01415 0.00004 0.00228 -0.00024 0.00206 3.01621 R29 3.00967 0.00007 0.00362 -0.00065 0.00272 3.01238 R30 2.73255 -0.00018 0.00041 -0.00068 -0.00034 2.73220 R31 2.73576 0.00013 -0.00026 0.00008 -0.00045 2.73531 R32 2.73733 0.00010 -0.00035 -0.00011 -0.00047 2.73686 R33 3.11887 -0.00004 0.00208 -0.00063 0.00145 3.12032 R34 2.73612 0.00021 -0.00071 0.00027 -0.00044 2.73568 R35 3.12146 0.00019 -0.00091 0.00042 -0.00048 3.12098 A1 1.90702 -0.00005 0.00264 0.00024 0.00307 1.91009 A2 1.89490 0.00008 -0.00129 0.00055 -0.00090 1.89400 A3 1.89931 -0.00001 -0.00066 0.00030 -0.00040 1.89891 A4 1.88983 -0.00001 -0.00212 0.00000 -0.00215 1.88768 A5 1.90798 0.00003 -0.00086 0.00027 -0.00084 1.90714 A6 1.96418 -0.00004 0.00236 -0.00132 0.00132 1.96550 A7 1.90404 -0.00005 -0.00173 -0.00002 -0.00207 1.90197 A8 1.91446 0.00003 0.00039 -0.00015 0.00028 1.91474 A9 1.91069 -0.00001 0.00111 -0.00008 0.00112 1.91182 A10 1.90949 0.00002 -0.00025 0.00028 0.00036 1.90985 A11 1.91398 0.00002 0.00064 -0.00002 0.00048 1.91446 A12 1.91113 0.00000 -0.00015 0.00000 -0.00018 1.91095 A13 2.56946 0.00007 0.00521 0.00386 0.00965 2.57911 A14 1.91226 0.00007 -0.00023 0.00060 0.00036 1.91262 A15 1.91583 -0.00003 -0.00174 -0.00054 -0.00228 1.91355 A16 1.90982 0.00004 0.00062 0.00012 0.00075 1.91057 A17 1.90922 -0.00001 -0.00039 0.00028 -0.00011 1.90911 A18 1.90961 -0.00003 0.00046 0.00049 0.00095 1.91056 A19 1.90705 -0.00004 0.00128 -0.00095 0.00033 1.90738 A20 1.92621 -0.00007 -0.00056 -0.00063 -0.00118 1.92503 A21 1.91758 0.00011 0.00162 0.00079 0.00233 1.91991 A22 1.88823 -0.00001 -0.00056 -0.00017 -0.00071 1.88753 A23 1.91710 0.00002 -0.00111 0.00065 -0.00037 1.91673 A24 1.90573 0.00001 0.00001 0.00000 0.00000 1.90573 A25 1.90864 -0.00007 0.00061 -0.00066 -0.00009 1.90856 A26 2.98322 -0.00016 0.00183 0.00076 0.00266 2.98588 A27 1.85802 0.00005 -0.00148 0.00142 0.00037 1.85839 A28 1.84666 -0.00006 0.00047 -0.00052 -0.00013 1.84653 A29 1.99745 0.00007 0.00054 -0.00085 -0.00061 1.99684 A30 1.87672 0.00000 0.00084 -0.00024 0.00025 1.87697 A31 1.93529 -0.00005 -0.00107 0.00069 -0.00014 1.93515 A32 1.94284 -0.00001 0.00071 -0.00045 0.00031 1.94315 A33 2.24046 -0.00006 0.00880 0.00676 0.01485 2.25531 A34 2.63765 -0.00004 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2.01047 A53 1.17004 -0.00003 -0.00332 0.00292 -0.00011 1.16992 A54 2.11733 -0.00001 0.00682 0.00604 0.01259 2.12993 A55 1.67274 -0.00008 -0.00528 -0.00430 -0.00930 1.66344 A56 1.88204 -0.00006 0.00004 0.00065 0.00093 1.88297 A57 2.03454 -0.00003 0.00238 0.00020 0.00260 2.03714 A58 1.78052 -0.00008 -0.00198 0.00026 -0.00190 1.77863 A59 2.09867 0.00007 -0.00045 -0.00037 -0.00104 2.09764 A60 1.81515 0.00010 -0.00080 -0.00033 -0.00105 1.81411 A61 1.80798 0.00001 0.00002 -0.00049 -0.00044 1.80753 A62 1.87547 0.00009 -0.00033 0.00049 -0.00009 1.87538 A63 2.04133 0.00004 -0.00146 0.00048 -0.00092 2.04041 A64 1.78419 -0.00007 0.00154 -0.00045 0.00130 1.78549 A65 2.09947 -0.00006 -0.00053 -0.00028 -0.00072 2.09874 A66 1.81098 0.00000 0.00105 -0.00047 0.00068 1.81165 A67 1.80716 -0.00001 0.00062 -0.00002 0.00044 1.80760 A68 1.58761 0.00005 -0.00249 0.00263 0.00047 1.58808 D1 -3.12107 0.00002 -0.00244 -0.00033 -0.00308 -3.12415 D2 -1.02977 0.00003 -0.00358 -0.00009 -0.00374 -1.03351 D3 1.06762 0.00003 -0.00284 -0.00023 -0.00309 1.06453 D4 1.10440 0.00001 -0.00066 -0.00078 -0.00172 1.10268 D5 -3.08749 0.00002 -0.00180 -0.00054 -0.00237 -3.08987 D6 -0.99010 0.00002 -0.00106 -0.00068 -0.00173 -0.99183 D7 -1.03889 0.00002 -0.00233 0.00031 -0.00253 -1.04142 D8 1.05240 0.00002 -0.00347 0.00054 -0.00319 1.04922 D9 -3.13339 0.00003 -0.00274 0.00040 -0.00254 -3.13593 D10 1.17845 -0.00007 -0.01010 -0.00310 -0.01319 1.16526 D11 -3.00788 -0.00005 -0.01181 -0.00271 -0.01451 -3.02239 D12 -0.91520 -0.00009 -0.01091 -0.00414 -0.01504 -0.93023 D13 -3.04384 0.00000 -0.01138 -0.00230 -0.01378 -3.05762 D14 -0.94698 0.00001 -0.01309 -0.00192 -0.01510 -0.96208 D15 1.14570 -0.00003 -0.01220 -0.00334 -0.01563 1.13007 D16 -0.89836 -0.00005 -0.01035 -0.00375 -0.01403 -0.91239 D17 1.19850 -0.00003 -0.01206 -0.00337 -0.01535 1.18315 D18 -2.99200 -0.00007 -0.01116 -0.00479 -0.01588 -3.00788 D19 -2.98028 -0.00003 -0.00631 -0.00084 -0.00707 -2.98735 D20 -0.86369 0.00002 -0.00700 0.00008 -0.00677 -0.87046 D21 1.21886 0.00000 -0.00565 -0.00036 -0.00595 1.21291 D22 1.23429 -0.00001 -0.00753 -0.00143 -0.00903 1.22527 D23 -2.93230 0.00004 -0.00822 -0.00051 -0.00873 -2.94102 D24 -0.84975 0.00002 -0.00687 -0.00095 -0.00790 -0.85765 D25 -0.87671 -0.00001 -0.00650 -0.00093 -0.00734 -0.88405 D26 1.23989 0.00004 -0.00719 -0.00001 -0.00704 1.23285 D27 -2.96075 0.00002 -0.00584 -0.00045 -0.00622 -2.96697 D28 0.97424 0.00001 0.00397 0.00195 0.00552 0.97975 D29 -1.01902 0.00002 0.00347 0.00183 0.00513 -1.01388 D30 3.11854 0.00003 0.00188 0.00332 0.00522 3.12376 D31 3.05581 -0.00004 0.00627 0.00257 0.00851 3.06432 D32 1.06256 -0.00003 0.00577 0.00245 0.00813 1.07069 D33 -1.08306 -0.00002 0.00418 0.00394 0.00821 -1.07485 D34 -1.12680 -0.00006 0.00454 0.00190 0.00608 -1.12072 D35 -3.12005 -0.00006 0.00403 0.00178 0.00569 -3.11436 D36 1.01751 -0.00004 0.00245 0.00326 0.00578 1.02329 D37 0.52046 0.00003 0.00512 0.00022 0.00529 0.52575 D38 -1.57390 0.00001 0.00585 0.00025 0.00599 -1.56791 D39 2.61293 -0.00001 0.00580 0.00009 0.00569 2.61862 D40 0.02219 -0.00002 -0.00516 -0.00105 -0.00586 0.01633 D41 -1.41987 0.00010 0.00694 0.00554 0.01261 -1.40726 D42 -0.25762 0.00002 0.00303 0.00371 0.00674 -0.25089 D43 1.86443 0.00002 0.00266 0.00385 0.00654 1.87097 D44 -2.32764 0.00000 0.00237 0.00384 0.00626 -2.32138 D45 -0.61536 -0.00001 0.01140 0.00278 0.01421 -0.60114 D46 1.22347 0.00004 0.00284 -0.00102 0.00220 1.22567 D47 -0.41415 0.00002 -0.00658 -0.00572 -0.01260 -0.42675 D48 -3.08705 0.00000 0.00307 -0.00106 0.00233 -3.08471 D49 1.55851 -0.00002 -0.00635 -0.00576 -0.01247 1.54605 D50 -0.95938 -0.00005 0.00383 -0.00135 0.00279 -0.95659 D51 -2.59701 -0.00007 -0.00559 -0.00606 -0.01200 -2.60901 D52 1.19130 -0.00005 -0.00297 -0.00538 -0.00862 1.18268 D53 -0.86303 -0.00008 -0.00226 -0.00494 -0.00751 -0.87053 D54 -2.96705 -0.00006 -0.00447 -0.00562 -0.01037 -2.97742 D55 -2.98996 0.00003 -0.00531 -0.00361 -0.00868 -2.99864 D56 1.23890 0.00000 -0.00460 -0.00317 -0.00756 1.23134 D57 -0.86512 0.00002 -0.00682 -0.00385 -0.01043 -0.87555 D58 -0.90143 -0.00001 -0.00450 -0.00376 -0.00825 -0.90968 D59 -2.95576 -0.00004 -0.00380 -0.00332 -0.00713 -2.96289 D60 1.22341 -0.00003 -0.00601 -0.00399 -0.01000 1.21341 D61 0.75290 0.00000 -0.00390 0.00244 -0.00139 0.75151 D62 -2.58340 0.00000 0.00118 0.00997 0.01137 -2.57202 D63 -2.98716 -0.00002 -0.00648 -0.00811 -0.01485 -3.00200 D64 -0.04027 -0.00002 -0.00140 -0.00058 -0.00208 -0.04235 D65 -0.09149 -0.00002 0.00574 0.00536 0.01144 -0.08006 D66 2.03091 0.00001 0.01570 0.01343 0.02935 2.06026 D67 -2.07828 -0.00001 -0.00843 -0.00749 -0.01569 -2.09396 D68 0.04413 0.00002 0.00153 0.00058 0.00222 0.04635 D69 -1.54640 0.00005 -0.00795 0.00336 -0.00475 -1.55115 D70 2.65704 -0.00002 -0.00673 0.00338 -0.00349 2.65355 D71 0.58130 -0.00009 -0.00748 0.00407 -0.00352 0.57778 D72 1.04872 -0.00001 0.00254 -0.00242 0.00021 1.04893 D73 3.13591 0.00000 0.00401 -0.00237 0.00174 3.13765 D74 -1.04888 0.00000 0.00317 -0.00263 0.00063 -1.04825 D75 -3.11402 -0.00002 0.00122 -0.00250 -0.00129 -3.11531 D76 -1.02683 -0.00001 0.00269 -0.00245 0.00024 -1.02659 D77 1.07156 -0.00001 0.00185 -0.00271 -0.00087 1.07069 D78 -1.06919 0.00000 0.00287 -0.00350 -0.00071 -1.06990 D79 1.01800 0.00001 0.00434 -0.00345 0.00081 1.01882 D80 3.11640 0.00001 0.00350 -0.00371 -0.00030 3.11610 D81 1.19425 -0.00003 0.03581 0.01895 0.05481 1.24906 D82 -0.14351 0.00010 0.02406 0.01513 0.03943 -0.10408 D83 2.27912 0.00010 0.02592 0.01551 0.04165 2.32078 D84 -2.04882 0.00004 0.02574 0.01517 0.04106 -2.00776 D85 -3.05166 0.00010 0.01710 0.00602 0.02320 -3.02846 D86 -0.62903 0.00010 0.01896 0.00639 0.02543 -0.60360 D87 1.32622 0.00004 0.01878 0.00605 0.02483 1.35104 D88 0.06407 0.00003 0.00245 0.00106 0.00371 0.06778 D89 -2.35956 -0.00002 0.00520 0.00042 0.00590 -2.35366 D90 1.96407 0.00002 0.00411 0.00052 0.00495 1.96902 D91 3.04670 0.00005 0.00734 0.00658 0.01370 3.06040 D92 0.62307 0.00000 0.01009 0.00594 0.01589 0.63896 D93 -1.33648 0.00005 0.00900 0.00604 0.01494 -1.32154 D94 -0.18368 -0.00007 -0.03115 -0.02163 -0.05248 -0.23616 D95 -2.57497 -0.00002 -0.03449 -0.02232 -0.05661 -2.63158 D96 1.69769 -0.00015 -0.03367 -0.02124 -0.05468 1.64301 D97 1.10259 -0.00011 -0.01009 -0.00080 -0.01067 1.09193 D98 -2.78549 -0.00001 -0.01341 0.00025 -0.01303 -2.79852 D99 -0.77875 -0.00006 -0.01211 -0.00029 -0.01235 -0.79110 D100 -0.06019 -0.00003 -0.00184 -0.00067 -0.00261 -0.06280 D101 2.33491 0.00007 -0.00515 0.00038 -0.00498 2.32994 D102 -1.94153 0.00002 -0.00385 -0.00016 -0.00430 -1.94583 D103 -0.58765 -0.00002 -0.00590 -0.00490 -0.01071 -0.59835 D104 1.36118 0.00005 -0.00537 -0.00469 -0.01013 1.35105 D105 -2.71627 -0.00002 -0.00518 -0.00524 -0.01042 -2.72668 Item Value Threshold Converged? Maximum Force 0.000214 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.107352 0.000006 NO RMS Displacement 0.015248 0.000004 NO Predicted change in Energy=-1.710093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.161150 -0.598798 -0.027389 2 6 0 0.100147 -2.344150 0.416914 3 1 0 1.084617 -2.654599 0.772322 4 1 0 -0.636271 -2.497065 1.207996 5 1 0 -0.177777 -2.934164 -0.458345 6 6 0 -1.469287 -0.064486 -0.589531 7 1 0 -2.172675 -0.096855 0.244580 8 1 0 -1.408972 0.955273 -0.973027 9 1 0 -1.815880 -0.728343 -1.383622 10 6 0 1.321749 -0.395546 -1.394289 11 1 0 1.500249 0.662590 -1.584477 12 1 0 2.261101 -0.892037 -1.161727 13 1 0 0.882278 -0.851095 -2.284249 14 6 0 0.633073 0.359985 1.435680 15 1 0 1.581658 -0.051552 1.782474 16 1 0 -0.121856 0.134845 2.195797 17 6 0 0.748301 1.870238 1.193786 18 1 0 -0.243358 2.284981 0.989203 19 1 0 1.366499 2.063184 0.314751 20 6 0 1.368495 2.572907 2.399428 21 1 0 2.371622 2.187194 2.600051 22 1 0 1.452603 3.648387 2.221647 23 1 0 0.764397 2.426354 3.300399 24 7 0 3.764696 0.089496 0.771039 25 8 0 3.840891 2.397605 -0.078842 26 8 0 3.261179 -2.009483 1.937631 27 16 0 4.652131 1.208769 0.058818 28 16 0 4.330229 -1.324251 1.242838 29 8 0 6.032271 1.314282 0.484979 30 8 0 5.677043 -1.347194 1.773202 31 9 0 4.765988 0.624337 -1.481293 32 9 0 4.461857 -2.144666 -0.184470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802049 0.000000 3 H 2.391369 1.091729 0.000000 4 H 2.401140 1.091561 1.782157 0.000000 5 H 2.398860 1.091530 1.785031 1.782685 0.000000 6 C 1.805497 2.944983 3.884038 3.137269 3.149644 7 H 2.402635 3.200900 4.174987 3.008275 3.538933 8 H 2.403050 3.885302 4.721801 4.156027 4.111989 9 H 2.401000 3.086086 4.095295 3.352065 2.899166 10 C 1.804638 2.927427 3.139070 3.875837 3.093404 11 H 2.410147 3.873801 4.090354 4.727159 4.125600 12 H 2.404684 3.044743 2.869022 4.072648 3.257783 13 H 2.382666 3.183901 3.554743 4.148612 2.965942 14 C 1.811779 2.938407 3.119559 3.134614 3.885386 15 H 2.364936 3.052152 2.836073 3.351085 4.052941 16 H 2.358152 3.059269 3.356018 2.857853 4.057883 17 C 2.816407 4.334132 4.556850 4.581547 5.164245 18 H 3.084359 4.677005 5.119571 4.803147 5.416565 19 H 2.942120 4.586794 4.748295 5.060122 5.287338 20 C 4.172149 5.451286 5.482233 5.580610 6.394189 21 H 4.421693 5.518946 5.332910 5.738250 6.487027 22 H 4.976403 6.402867 6.477931 6.569434 7.291809 23 H 4.537579 5.613682 5.684171 5.529926 6.614454 24 N 3.754568 4.413270 3.835738 5.123450 5.118300 25 O 4.745690 6.059965 5.817757 6.757124 6.687411 26 O 3.932113 3.523734 2.551772 3.995024 4.292104 27 S 4.841863 5.785501 5.306775 6.559040 6.384305 28 S 4.418255 4.428988 3.539097 5.103217 5.080153 29 O 6.196164 6.969853 6.349320 7.714828 7.583129 30 O 5.850410 5.825393 4.878673 6.442018 6.463528 31 F 4.981409 5.846809 5.420581 6.794102 6.176582 32 F 4.572796 4.407490 3.547004 5.296608 4.714289 6 7 8 9 10 6 C 0.000000 7 H 1.091579 0.000000 8 H 1.091153 1.781230 0.000000 9 H 1.091518 1.782448 1.780091 0.000000 10 C 2.923546 3.871190 3.075551 3.155248 0.000000 11 H 3.215073 4.172838 2.987156 3.601631 1.089809 12 H 3.863682 4.718939 4.113100 4.086295 1.087644 13 H 3.003445 4.036904 3.198765 2.847149 1.092103 14 C 2.949843 3.082149 3.213438 3.889767 3.008958 15 H 3.864563 4.057363 4.189314 4.693131 3.205887 16 H 3.100542 2.840210 3.517274 4.053030 3.905641 17 C 3.441086 3.647266 3.191561 4.468856 3.487226 18 H 3.084689 3.154342 2.641425 4.145268 3.913543 19 H 3.658741 4.146859 3.254086 4.561209 2.994690 20 C 4.893131 4.930607 4.658810 5.945583 4.817280 21 H 5.476868 5.604976 5.345784 6.473421 4.871091 22 H 5.497781 5.574789 5.064328 6.544976 5.426372 23 H 5.130808 4.932647 5.014956 6.208865 5.505803 24 N 5.410124 5.963578 5.527945 6.037736 3.300288 25 O 5.875431 6.518428 5.517332 6.593410 3.984742 26 O 5.704986 6.004277 6.250761 6.200691 4.179458 27 S 6.285960 6.951053 6.153530 6.904216 3.972000 28 S 6.211197 6.692591 6.560847 6.710295 4.107053 29 O 7.702528 8.328880 7.591229 8.322107 5.352025 30 O 7.635305 8.094326 7.940701 8.154288 5.468749 31 F 6.336275 7.186363 6.204675 6.720140 3.593120 32 F 6.298388 6.956625 6.685662 6.546291 3.792540 11 12 13 14 15 11 H 0.000000 12 H 1.781706 0.000000 13 H 1.778429 1.778450 0.000000 14 C 3.156725 3.311277 3.920037 0.000000 15 H 3.442817 3.136300 4.203171 1.090616 0.000000 16 H 4.147314 4.243341 4.695869 1.094707 1.762822 17 C 3.121311 3.932831 4.418182 1.533837 2.175848 18 H 3.506586 4.581731 4.670923 2.161732 3.069096 19 H 2.363603 3.422518 3.934755 2.166860 2.583140 20 C 4.420200 5.048208 5.822116 2.523228 2.704414 21 H 4.538059 4.862597 5.941863 2.777950 2.510868 22 H 4.837751 5.719819 6.393255 3.478932 3.728147 23 H 5.245413 5.758681 6.476409 2.786451 3.018615 24 N 3.317320 2.638141 4.304397 3.212783 2.410093 25 O 3.279607 3.806589 4.916428 4.090938 3.816674 26 O 4.758791 3.443089 4.982500 3.573972 2.584252 27 S 3.596261 3.408832 4.893342 4.332322 3.739947 28 S 4.466546 3.201567 4.955057 4.067284 3.076623 29 O 5.024597 4.669176 6.235376 5.564697 4.832903 30 O 5.723535 4.526548 6.300698 5.335730 4.295457 31 F 3.267593 2.945500 4.231412 5.065531 4.609659 32 F 4.314143 2.714303 4.346928 4.853633 4.067621 16 17 18 19 20 16 H 0.000000 17 C 2.184671 0.000000 18 H 2.468546 1.094191 0.000000 19 H 3.077666 1.091832 1.759465 0.000000 20 C 2.864744 1.527075 2.160950 2.146090 0.000000 21 H 3.254687 2.170993 3.072867 2.499649 1.093292 22 H 3.850269 2.171257 2.500815 2.481237 1.093316 23 H 2.693809 2.178841 2.525308 3.067330 1.094605 24 N 4.139720 3.528228 4.575177 3.139266 3.815856 25 O 5.098768 3.385529 4.223091 2.527720 3.505039 26 O 4.013692 4.681890 5.623497 4.775999 4.979338 27 S 5.339565 4.118929 5.098006 3.404542 4.256947 28 S 4.781020 4.799726 5.831688 4.595624 5.029653 29 O 6.495479 5.360208 6.370244 4.728558 5.196158 30 O 6.000189 5.914396 6.989885 5.686699 5.858578 31 F 6.136092 4.984990 5.827061 4.105190 5.513609 32 F 5.645553 5.639994 6.567978 5.247520 6.204911 21 22 23 24 25 21 H 0.000000 22 H 1.767165 0.000000 23 H 1.769423 1.769378 0.000000 24 N 3.112278 4.485058 4.567315 0.000000 25 O 3.062596 3.544097 4.570002 2.460787 0.000000 26 O 4.340761 5.946689 5.269508 2.453605 4.881051 27 S 3.551887 4.567992 5.206231 1.596111 1.445819 28 S 4.243632 5.828030 5.569179 1.594084 3.979762 29 O 4.316927 5.425626 6.075672 2.593034 2.508711 30 O 4.909316 6.557654 6.380133 2.593353 4.563446 31 F 4.983260 5.816801 6.490346 2.522230 2.442776 32 F 5.557666 6.957332 6.834454 2.527946 4.585737 26 27 28 29 30 26 O 0.000000 27 S 3.977666 0.000000 28 S 1.447462 2.814554 0.000000 29 O 4.564708 1.448286 3.230040 0.000000 30 O 2.510391 3.243841 1.447660 2.978114 0.000000 31 F 4.570612 1.651201 3.377539 2.438385 3.912632 32 F 2.441969 3.367628 1.651549 3.857290 2.438261 31 32 31 F 0.000000 32 F 3.072722 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.630647 -0.455927 -0.362071 2 6 0 -2.741886 -2.197816 0.086070 3 1 0 -1.754777 -2.549216 0.392673 4 1 0 -3.444051 -2.321103 0.912671 5 1 0 -3.086886 -2.774707 -0.773936 6 6 0 -4.263315 0.146156 -0.843434 7 1 0 -4.925401 0.141889 0.024419 8 1 0 -4.179817 1.163026 -1.230239 9 1 0 -4.675892 -0.501774 -1.618921 10 6 0 -1.531526 -0.299184 -1.784774 11 1 0 -1.318956 0.750891 -1.984373 12 1 0 -0.603212 -0.834443 -1.598493 13 1 0 -2.032893 -0.735019 -2.651590 14 6 0 -2.047757 0.480640 1.075157 15 1 0 -1.101068 0.029736 1.375009 16 1 0 -2.772915 0.285997 1.871802 17 6 0 -1.882150 1.985130 0.826685 18 1 0 -2.864667 2.440843 0.670996 19 1 0 -1.300644 2.153421 -0.081956 20 6 0 -1.174615 2.659989 1.999680 21 1 0 -0.179646 2.232813 2.150824 22 1 0 -1.054908 3.731288 1.817119 23 1 0 -1.739046 2.537441 2.929497 24 7 0 1.033338 0.081538 0.256897 25 8 0 1.163026 2.385584 -0.597518 26 8 0 0.501516 -1.996261 1.448574 27 16 0 1.930130 1.163999 -0.499154 28 16 0 1.562426 -1.355012 0.701301 29 8 0 3.332811 1.211729 -0.141748 30 8 0 2.931674 -1.434379 1.164529 31 9 0 1.943504 0.577300 -2.042550 32 9 0 1.589329 -2.178369 -0.730122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014681 0.2834191 0.2386778 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.5867107457 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.5155696109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.5392108934 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000157 -0.000680 -0.000908 Ang= -0.13 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17875443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1798 673. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 5.08D-13 for 2032 2003. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62403223 A.U. after 11 cycles NFock= 11 Conv=0.63D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000478166 -0.000140209 -0.000159739 2 6 -0.000287866 0.000193145 0.000050200 3 1 0.000018517 -0.000004434 0.000145574 4 1 -0.000041198 -0.000021061 0.000008307 5 1 0.000024157 0.000002829 -0.000080230 6 6 0.000393308 -0.000335780 0.000470892 7 1 -0.000043992 -0.000042817 -0.000077009 8 1 -0.000071646 0.000084981 -0.000083540 9 1 -0.000019759 0.000031147 -0.000051875 10 6 0.000157154 0.000041736 0.000066522 11 1 0.000125260 0.000241824 0.000007332 12 1 0.000101440 0.000087732 -0.000017371 13 1 0.000053038 -0.000033349 -0.000002435 14 6 0.000469646 0.000247818 -0.000222641 15 1 -0.000122065 -0.000000141 -0.000023815 16 1 -0.000091066 0.000058705 0.000051062 17 6 -0.000287898 -0.000229424 -0.000020867 18 1 -0.000000731 0.000041967 -0.000036309 19 1 0.000060247 -0.000011153 0.000124778 20 6 -0.000065792 -0.000050020 0.000046236 21 1 0.000070190 -0.000053578 -0.000002451 22 1 0.000020719 -0.000009062 -0.000048227 23 1 0.000042687 0.000016921 0.000037300 24 7 0.000699457 -0.000007763 -0.000092935 25 8 0.000046530 -0.000305612 0.000094666 26 8 -0.000317283 -0.000334031 0.000120706 27 16 -0.000700867 0.000072065 -0.000695237 28 16 -0.000340354 0.000850255 0.000082577 29 8 0.000330861 -0.000219339 0.000171173 30 8 0.000399217 -0.000106933 0.000115329 31 9 -0.000070232 0.000044068 0.000306074 32 9 -0.000073513 -0.000110490 -0.000284048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850255 RMS 0.000224633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420413 RMS 0.000113870 Search for a local minimum. Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -1.16D-05 DEPred=-1.71D-05 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 9.2771D-01 5.3413D-01 Trust test= 6.78D-01 RLast= 1.78D-01 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00169 0.00212 0.00278 0.00385 Eigenvalues --- 0.00420 0.00617 0.00730 0.00888 0.01255 Eigenvalues --- 0.01577 0.02179 0.02516 0.02743 0.03462 Eigenvalues --- 0.03606 0.04010 0.04198 0.04602 0.04709 Eigenvalues --- 0.04949 0.05142 0.05283 0.05453 0.05507 Eigenvalues --- 0.05552 0.05640 0.06107 0.06156 0.06350 Eigenvalues --- 0.06695 0.06798 0.06988 0.07420 0.08322 Eigenvalues --- 0.08646 0.09479 0.10184 0.10773 0.11014 Eigenvalues --- 0.11275 0.11584 0.12049 0.13218 0.13683 Eigenvalues --- 0.13916 0.14031 0.15698 0.15891 0.15985 Eigenvalues --- 0.16027 0.16059 0.16078 0.16387 0.16900 Eigenvalues --- 0.17764 0.18495 0.18887 0.21055 0.21749 Eigenvalues --- 0.24785 0.24877 0.25088 0.26222 0.29465 Eigenvalues --- 0.29690 0.30508 0.32751 0.33888 0.34118 Eigenvalues --- 0.34279 0.34362 0.34538 0.34618 0.34648 Eigenvalues --- 0.34669 0.34698 0.34705 0.34741 0.34765 Eigenvalues --- 0.35354 0.35849 0.36608 0.42632 0.45586 Eigenvalues --- 0.51119 0.81500 0.92780 1.00689 1.02954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.07027514D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69348 0.22518 0.58289 -1.37359 0.87204 Iteration 1 RMS(Cart)= 0.00448218 RMS(Int)= 0.00008890 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00008713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40538 -0.00010 0.00019 -0.00030 -0.00014 3.40524 R2 3.41189 -0.00040 -0.00020 -0.00066 -0.00087 3.41103 R3 3.41027 0.00024 0.00027 0.00029 0.00053 3.41080 R4 3.42377 -0.00008 -0.00011 0.00024 0.00010 3.42386 R5 2.06307 0.00015 -0.00005 0.00023 0.00018 2.06325 R6 2.06275 0.00003 0.00000 0.00004 0.00004 2.06279 R7 2.06269 0.00006 0.00007 0.00004 0.00010 2.06279 R8 4.82215 0.00007 0.01177 -0.00654 0.00525 4.82740 R9 2.06279 -0.00003 0.00000 -0.00006 -0.00006 2.06273 R10 2.06198 0.00010 0.00006 0.00010 0.00016 2.06214 R11 2.06267 0.00003 0.00005 0.00001 0.00006 2.06273 R12 2.05944 0.00025 0.00000 0.00035 0.00036 2.05980 R13 2.05535 -0.00012 -0.00006 0.00003 -0.00005 2.05530 R14 2.06378 -0.00001 -0.00003 -0.00001 -0.00004 2.06374 R15 5.12929 -0.00017 -0.00473 0.00394 -0.00081 5.12848 R16 2.06097 -0.00007 -0.00021 0.00010 -0.00008 2.06089 R17 2.06870 0.00009 0.00005 0.00007 0.00012 2.06882 R18 2.89853 -0.00037 -0.00007 -0.00046 -0.00050 2.89803 R19 4.55442 0.00022 0.00723 -0.00219 0.00518 4.55960 R20 4.88353 -0.00011 -0.00856 0.00271 -0.00574 4.87778 R21 2.06772 0.00003 0.00000 -0.00002 -0.00002 2.06770 R22 2.06326 -0.00006 -0.00013 0.00005 -0.00010 2.06317 R23 2.88575 -0.00001 0.00001 0.00006 0.00007 2.88582 R24 4.77670 0.00000 -0.00521 -0.00104 -0.00626 4.77044 R25 2.06602 0.00007 0.00005 0.00010 0.00014 2.06617 R26 2.06607 0.00000 -0.00001 0.00006 0.00005 2.06611 R27 2.06850 0.00001 -0.00002 0.00002 0.00000 2.06850 R28 3.01621 -0.00042 -0.00031 -0.00029 -0.00061 3.01560 R29 3.01238 -0.00030 -0.00041 -0.00039 -0.00093 3.01145 R30 2.73220 -0.00025 0.00019 -0.00031 -0.00014 2.73206 R31 2.73531 0.00041 0.00019 0.00017 0.00022 2.73553 R32 2.73686 0.00035 0.00013 0.00001 0.00014 2.73700 R33 3.12032 -0.00031 -0.00024 -0.00032 -0.00057 3.11975 R34 2.73568 0.00042 0.00012 0.00014 0.00025 2.73594 R35 3.12098 0.00019 0.00034 0.00039 0.00075 3.12172 A1 1.91009 -0.00024 -0.00065 -0.00042 -0.00101 1.90908 A2 1.89400 0.00020 0.00043 0.00066 0.00106 1.89505 A3 1.89891 0.00006 0.00009 -0.00036 -0.00030 1.89861 A4 1.88768 0.00012 0.00039 0.00031 0.00069 1.88836 A5 1.90714 0.00012 -0.00010 0.00064 0.00047 1.90761 A6 1.96550 -0.00026 -0.00018 -0.00084 -0.00092 1.96458 A7 1.90197 -0.00009 0.00074 -0.00002 0.00060 1.90257 A8 1.91474 0.00003 -0.00005 -0.00014 -0.00018 1.91456 A9 1.91182 0.00000 -0.00034 0.00008 -0.00021 1.91161 A10 1.90985 0.00004 -0.00010 -0.00011 -0.00009 1.90977 A11 1.91446 0.00002 -0.00020 0.00010 -0.00016 1.91430 A12 1.91095 0.00001 -0.00004 0.00009 0.00003 1.91098 A13 2.57911 0.00003 -0.00353 0.00286 -0.00043 2.57868 A14 1.91262 0.00008 0.00007 0.00023 0.00031 1.91293 A15 1.91355 0.00012 0.00035 0.00010 0.00045 1.91400 A16 1.91057 -0.00001 -0.00004 -0.00008 -0.00012 1.91045 A17 1.90911 -0.00005 -0.00004 0.00020 0.00015 1.90926 A18 1.91056 -0.00006 -0.00022 -0.00001 -0.00023 1.91034 A19 1.90738 -0.00008 -0.00013 -0.00044 -0.00056 1.90682 A20 1.92503 0.00004 0.00015 0.00006 0.00021 1.92524 A21 1.91991 0.00003 -0.00069 0.00048 -0.00022 1.91969 A22 1.88753 0.00002 0.00034 -0.00029 0.00005 1.88758 A23 1.91673 0.00003 -0.00017 0.00003 -0.00013 1.91660 A24 1.90573 0.00002 0.00003 0.00035 0.00038 1.90610 A25 1.90856 -0.00014 0.00036 -0.00064 -0.00028 1.90828 A26 2.98588 0.00006 0.00039 -0.00317 -0.00273 2.98314 A27 1.85839 0.00006 -0.00023 0.00015 0.00003 1.85842 A28 1.84653 0.00003 0.00000 -0.00015 -0.00018 1.84635 A29 1.99684 -0.00005 0.00059 0.00004 0.00058 1.99742 A30 1.87697 -0.00002 -0.00021 0.00017 -0.00018 1.87679 A31 1.93515 0.00003 -0.00002 0.00006 0.00017 1.93532 A32 1.94315 -0.00003 -0.00017 -0.00025 -0.00046 1.94270 A33 2.25531 -0.00003 -0.00430 0.00083 -0.00375 2.25156 A34 2.62651 -0.00003 0.00353 -0.00033 0.00315 2.62965 A35 1.02495 0.00003 0.00037 -0.00005 0.00026 1.02521 A36 1.91199 0.00008 0.00009 0.00025 0.00025 1.91224 A37 1.92144 -0.00004 0.00005 -0.00006 0.00021 1.92165 A38 1.93806 -0.00011 -0.00015 -0.00001 -0.00019 1.93787 A39 1.87091 -0.00001 0.00007 -0.00008 -0.00005 1.87086 A40 1.91907 0.00004 0.00029 0.00008 0.00041 1.91949 A41 1.90114 0.00004 -0.00033 -0.00018 -0.00063 1.90051 A42 2.35040 0.00006 0.00606 0.00345 0.00958 2.35998 A43 1.93390 -0.00005 -0.00017 -0.00007 -0.00024 1.93367 A44 1.93424 -0.00006 0.00007 -0.00017 -0.00011 1.93414 A45 1.94347 0.00009 0.00019 0.00011 0.00030 1.94377 A46 1.88210 0.00003 -0.00012 0.00013 0.00001 1.88211 A47 1.88399 -0.00002 0.00001 -0.00005 -0.00004 1.88394 A48 1.88389 0.00001 0.00002 0.00006 0.00007 1.88396 A49 2.39194 0.00002 0.00136 0.00032 0.00201 2.39394 A50 1.71655 -0.00002 -0.00318 0.00089 -0.00225 1.71430 A51 2.16125 0.00001 0.00085 -0.00041 0.00024 2.16148 A52 2.01047 0.00007 0.00162 -0.00144 0.00063 2.01110 A53 1.16992 0.00000 -0.00044 -0.00062 -0.00098 1.16894 A54 2.12993 -0.00005 -0.00280 -0.00158 -0.00445 2.12547 A55 1.66344 -0.00008 0.00258 -0.00111 0.00155 1.66500 A56 1.88297 -0.00004 -0.00059 0.00035 0.00007 1.88304 A57 2.03714 -0.00027 -0.00064 -0.00054 -0.00129 2.03585 A58 1.77863 -0.00008 0.00022 0.00012 0.00027 1.77890 A59 2.09764 0.00024 0.00048 0.00027 0.00063 2.09827 A60 1.81411 0.00010 0.00045 -0.00001 0.00037 1.81448 A61 1.80753 0.00005 0.00029 -0.00019 0.00012 1.80765 A62 1.87538 0.00006 0.00025 0.00030 0.00049 1.87586 A63 2.04041 0.00009 0.00011 0.00013 0.00026 2.04067 A64 1.78549 -0.00016 -0.00045 -0.00037 -0.00076 1.78473 A65 2.09874 -0.00003 0.00009 0.00006 0.00018 2.09892 A66 1.81165 0.00007 -0.00015 -0.00011 -0.00024 1.81141 A67 1.80760 -0.00007 -0.00003 -0.00019 -0.00026 1.80733 A68 1.58808 -0.00010 -0.00128 0.00105 -0.00010 1.58799 D1 -3.12415 0.00002 0.00126 0.00175 0.00288 -3.12127 D2 -1.03351 0.00003 0.00155 0.00151 0.00303 -1.03048 D3 1.06453 0.00006 0.00126 0.00158 0.00283 1.06736 D4 1.10268 -0.00011 0.00091 0.00123 0.00202 1.10470 D5 -3.08987 -0.00010 0.00120 0.00099 0.00217 -3.08769 D6 -0.99183 -0.00007 0.00091 0.00107 0.00197 -0.98985 D7 -1.04142 0.00005 0.00081 0.00206 0.00268 -1.03874 D8 1.04922 0.00007 0.00110 0.00182 0.00283 1.05205 D9 -3.13593 0.00009 0.00081 0.00190 0.00263 -3.13329 D10 1.16526 -0.00011 0.00258 -0.00421 -0.00164 1.16361 D11 -3.02239 -0.00004 0.00279 -0.00377 -0.00099 -3.02338 D12 -0.93023 -0.00008 0.00282 -0.00429 -0.00148 -0.93171 D13 -3.05762 0.00007 0.00295 -0.00347 -0.00055 -3.05817 D14 -0.96208 0.00013 0.00316 -0.00303 0.00010 -0.96198 D15 1.13007 0.00009 0.00319 -0.00355 -0.00038 1.12969 D16 -0.91239 -0.00011 0.00291 -0.00391 -0.00096 -0.91335 D17 1.18315 -0.00004 0.00312 -0.00346 -0.00030 1.18285 D18 -3.00788 -0.00008 0.00316 -0.00399 -0.00079 -3.00867 D19 -2.98735 0.00002 0.00117 0.00244 0.00364 -2.98372 D20 -0.87046 0.00011 0.00061 0.00283 0.00346 -0.86699 D21 1.21291 -0.00004 0.00085 0.00216 0.00302 1.21594 D22 1.22527 0.00013 0.00149 0.00240 0.00387 1.22914 D23 -2.94102 0.00021 0.00093 0.00279 0.00370 -2.93733 D24 -0.85765 0.00006 0.00117 0.00212 0.00326 -0.85440 D25 -0.88405 0.00006 0.00147 0.00191 0.00339 -0.88066 D26 1.23285 0.00014 0.00090 0.00230 0.00322 1.23607 D27 -2.96697 0.00000 0.00114 0.00163 0.00278 -2.96419 D28 0.97975 0.00006 -0.00013 -0.00160 -0.00189 0.97787 D29 -1.01388 0.00005 0.00022 -0.00179 -0.00162 -1.01550 D30 3.12376 0.00010 0.00006 -0.00139 -0.00127 3.12249 D31 3.06432 -0.00012 -0.00092 -0.00194 -0.00301 3.06131 D32 1.07069 -0.00014 -0.00057 -0.00213 -0.00274 1.06795 D33 -1.07485 -0.00008 -0.00073 -0.00174 -0.00240 -1.07725 D34 -1.12072 -0.00006 -0.00061 -0.00166 -0.00242 -1.12314 D35 -3.11436 -0.00007 -0.00027 -0.00184 -0.00215 -3.11651 D36 1.02329 -0.00002 -0.00042 -0.00145 -0.00181 1.02148 D37 0.52575 -0.00003 -0.00420 0.00073 -0.00352 0.52223 D38 -1.56791 -0.00004 -0.00453 0.00098 -0.00361 -1.57152 D39 2.61862 -0.00008 -0.00429 0.00088 -0.00350 2.61512 D40 0.01633 -0.00002 0.00435 -0.00160 0.00289 0.01923 D41 -1.40726 0.00006 -0.00017 -0.00057 -0.00074 -1.40800 D42 -0.25089 -0.00006 -0.00116 0.00161 0.00044 -0.25044 D43 1.87097 0.00003 -0.00153 0.00201 0.00048 1.87145 D44 -2.32138 -0.00001 -0.00138 0.00206 0.00068 -2.32070 D45 -0.60114 -0.00013 -0.00433 -0.00329 -0.00762 -0.60877 D46 1.22567 -0.00007 -0.00112 -0.00053 -0.00152 1.22415 D47 -0.42675 -0.00005 0.00354 -0.00163 0.00179 -0.42497 D48 -3.08471 -0.00002 -0.00132 -0.00055 -0.00180 -3.08651 D49 1.54605 0.00000 0.00333 -0.00166 0.00151 1.54756 D50 -0.95659 -0.00006 -0.00168 -0.00071 -0.00237 -0.95896 D51 -2.60901 -0.00004 0.00297 -0.00182 0.00094 -2.60807 D52 1.18268 -0.00003 0.00362 -0.00358 -0.00007 1.18261 D53 -0.87053 -0.00005 0.00345 -0.00360 -0.00028 -0.87081 D54 -2.97742 0.00000 0.00393 -0.00332 0.00050 -2.97692 D55 -2.99864 0.00003 0.00372 -0.00332 0.00051 -2.99812 D56 1.23134 0.00001 0.00355 -0.00334 0.00030 1.23164 D57 -0.87555 0.00006 0.00404 -0.00306 0.00107 -0.87447 D58 -0.90968 -0.00001 0.00333 -0.00323 0.00010 -0.90958 D59 -2.96289 -0.00002 0.00316 -0.00325 -0.00011 -2.96300 D60 1.21341 0.00003 0.00364 -0.00297 0.00066 1.21407 D61 0.75151 -0.00008 0.00141 -0.00465 -0.00321 0.74830 D62 -2.57202 -0.00004 -0.00409 0.00067 -0.00340 -2.57542 D63 -3.00200 -0.00010 0.00568 -0.00502 0.00062 -3.00138 D64 -0.04235 -0.00007 0.00018 0.00030 0.00043 -0.04193 D65 -0.08006 0.00006 -0.00427 0.00237 -0.00175 -0.08181 D66 2.06026 0.00004 -0.00847 0.00122 -0.00717 2.05309 D67 -2.09396 0.00008 0.00402 0.00080 0.00496 -2.08901 D68 0.04635 0.00006 -0.00018 -0.00035 -0.00046 0.04589 D69 -1.55115 0.00008 0.00182 0.00254 0.00423 -1.54692 D70 2.65355 0.00001 0.00165 0.00232 0.00385 2.65740 D71 0.57778 -0.00005 0.00145 0.00237 0.00372 0.58150 D72 1.04893 -0.00005 0.00036 -0.00061 -0.00016 1.04877 D73 3.13765 -0.00008 0.00014 -0.00061 -0.00037 3.13727 D74 -1.04825 -0.00005 0.00033 -0.00057 -0.00015 -1.04840 D75 -3.11531 0.00002 0.00055 -0.00025 0.00031 -3.11500 D76 -1.02659 -0.00002 0.00034 -0.00024 0.00009 -1.02650 D77 1.07069 0.00001 0.00053 -0.00021 0.00032 1.07101 D78 -1.06990 0.00005 0.00061 -0.00040 0.00012 -1.06978 D79 1.01882 0.00002 0.00039 -0.00040 -0.00010 1.01872 D80 3.11610 0.00005 0.00058 -0.00037 0.00013 3.11623 D81 1.24906 -0.00004 -0.01623 0.00281 -0.01332 1.23574 D82 -0.10408 0.00010 -0.01175 0.00926 -0.00248 -0.10656 D83 2.32078 0.00014 -0.01236 0.00950 -0.00279 2.31798 D84 -2.00776 0.00004 -0.01214 0.00911 -0.00303 -2.01079 D85 -3.02846 0.00007 -0.00488 0.00280 -0.00214 -3.03060 D86 -0.60360 0.00011 -0.00548 0.00303 -0.00246 -0.60606 D87 1.35104 0.00000 -0.00527 0.00264 -0.00269 1.34835 D88 0.06778 0.00010 -0.00041 -0.00044 -0.00075 0.06703 D89 -2.35366 -0.00001 -0.00094 -0.00101 -0.00185 -2.35551 D90 1.96902 0.00013 -0.00067 -0.00061 -0.00116 1.96786 D91 3.06040 0.00013 -0.00456 0.00399 -0.00061 3.05980 D92 0.63896 0.00002 -0.00510 0.00342 -0.00171 0.63726 D93 -1.32154 0.00016 -0.00483 0.00382 -0.00102 -1.32256 D94 -0.23616 -0.00004 0.01484 -0.00601 0.00887 -0.22729 D95 -2.63158 0.00018 0.01604 -0.00586 0.01014 -2.62144 D96 1.64301 -0.00010 0.01506 -0.00576 0.00935 1.65236 D97 1.09193 -0.00014 0.00167 -0.00068 0.00111 1.09304 D98 -2.79852 0.00004 0.00224 -0.00004 0.00231 -2.79621 D99 -0.79110 -0.00001 0.00214 -0.00034 0.00188 -0.78922 D100 -0.06280 -0.00010 0.00011 0.00049 0.00052 -0.06228 D101 2.32994 0.00008 0.00067 0.00113 0.00171 2.33165 D102 -1.94583 0.00003 0.00058 0.00083 0.00129 -1.94454 D103 -0.59835 0.00002 0.00280 0.00170 0.00458 -0.59377 D104 1.35105 0.00005 0.00287 0.00187 0.00476 1.35580 D105 -2.72668 0.00002 0.00288 0.00179 0.00471 -2.72197 Item Value Threshold Converged? Maximum Force 0.000420 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.029011 0.000006 NO RMS Displacement 0.004484 0.000004 NO Predicted change in Energy=-6.579504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.162018 -0.597718 -0.027816 2 6 0 0.101692 -2.343211 0.415718 3 1 0 1.085174 -2.653154 0.774579 4 1 0 -0.637441 -2.497137 1.204095 5 1 0 -0.172513 -2.933141 -0.460838 6 6 0 -1.468564 -0.065911 -0.590436 7 1 0 -2.172874 -0.100964 0.242751 8 1 0 -1.410296 0.954429 -0.972942 9 1 0 -1.813061 -0.729345 -1.385834 10 6 0 1.324368 -0.391148 -1.393100 11 1 0 1.504587 0.667544 -1.579612 12 1 0 2.262803 -0.889573 -1.161100 13 1 0 0.885488 -0.843542 -2.284937 14 6 0 0.632115 0.360335 1.436381 15 1 0 1.579596 -0.052172 1.784909 16 1 0 -0.124461 0.135440 2.195025 17 6 0 0.748674 1.870474 1.196105 18 1 0 -0.242257 2.286264 0.990182 19 1 0 1.368612 2.064056 0.318500 20 6 0 1.368008 2.571312 2.403300 21 1 0 2.370578 2.184285 2.604585 22 1 0 1.453472 3.646886 2.226575 23 1 0 0.762868 2.424525 3.303534 24 7 0 3.763212 0.089536 0.768292 25 8 0 3.837273 2.392752 -0.094194 26 8 0 3.260949 -2.004095 1.945243 27 16 0 4.649647 1.205627 0.050578 28 16 0 4.328886 -1.321711 1.245708 29 8 0 6.029097 1.313942 0.478516 30 8 0 5.677001 -1.343127 1.773188 31 9 0 4.766085 0.612837 -1.485820 32 9 0 4.457412 -2.148151 -0.178860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801973 0.000000 3 H 2.391834 1.091825 0.000000 4 H 2.400944 1.091581 1.782197 0.000000 5 H 2.398670 1.091584 1.785055 1.782767 0.000000 6 C 1.805037 2.943492 3.883126 3.134002 3.149214 7 H 2.402435 3.198631 4.172695 3.003895 3.538037 8 H 2.403039 3.884445 4.721848 4.153325 4.111880 9 H 2.400516 3.084871 4.094897 3.348866 2.898919 10 C 1.804918 2.928704 3.142088 3.876765 3.093783 11 H 2.410695 3.874803 4.092084 4.727845 4.126651 12 H 2.404747 3.044638 2.871216 4.073061 3.255350 13 H 2.382946 3.186986 3.560225 4.150546 2.968691 14 C 1.811831 2.938071 3.118390 3.135423 3.885080 15 H 2.364978 3.050859 2.833783 3.351186 4.051326 16 H 2.358096 3.059541 3.355166 2.859293 4.058585 17 C 2.816757 4.333905 4.555669 4.582293 5.164181 18 H 3.084982 4.677644 5.119220 4.804463 5.417796 19 H 2.942931 4.586779 4.747674 5.060930 5.287193 20 C 4.172229 5.450374 5.479761 5.581138 6.393395 21 H 4.421178 5.516992 5.329353 5.738054 6.484765 22 H 4.976625 6.402169 6.475680 6.570114 7.291280 23 H 4.537936 5.613193 5.681753 5.530937 6.614379 24 N 3.751627 4.410135 3.833311 5.123138 5.112462 25 O 4.738651 6.053422 5.812915 6.754231 6.676671 26 O 3.933729 3.526379 2.554550 3.998728 4.294299 27 S 4.837046 5.780265 5.302814 6.557008 6.375278 28 S 4.416878 4.427359 3.537848 5.103700 5.076573 29 O 6.191400 6.965116 6.345698 7.713204 7.574963 30 O 5.849298 5.824686 4.878347 6.444205 6.460328 31 F 4.978820 5.840430 5.415275 6.790116 6.165573 32 F 4.569143 4.400440 3.540631 5.290736 4.704458 6 7 8 9 10 6 C 0.000000 7 H 1.091549 0.000000 8 H 1.091238 1.781373 0.000000 9 H 1.091549 1.782306 1.779830 0.000000 10 C 2.924127 3.871810 3.076605 3.155612 0.000000 11 H 3.218082 4.175563 2.991136 3.604946 1.089997 12 H 3.863571 4.718891 4.114293 4.085198 1.087617 13 H 3.002933 4.036608 3.197602 2.846681 1.092084 14 C 2.950005 3.083102 3.213912 3.889882 3.008306 15 H 3.864419 4.057297 4.190279 4.692791 3.206211 16 H 3.099347 2.839588 3.515698 4.052379 3.905259 17 C 3.443467 3.651150 3.194535 4.470789 3.485734 18 H 3.087865 3.159873 2.644230 4.148105 3.911890 19 H 3.662307 4.151527 3.259053 4.564086 2.993253 20 C 4.895257 4.934256 4.661791 5.947358 4.815676 21 H 5.478189 5.607457 5.348481 6.474219 4.869178 22 H 5.500791 5.579635 5.068273 6.547605 5.424429 23 H 5.132695 4.936098 5.017177 6.210674 5.504695 24 N 5.407568 5.962349 5.526764 6.033709 3.294030 25 O 5.868832 6.515675 5.511619 6.583471 3.968872 26 O 5.705657 6.003900 6.252135 6.202147 4.182879 27 S 6.281737 6.949166 6.150903 6.897390 3.961234 28 S 6.209580 6.690966 6.560597 6.708160 4.105653 29 O 7.698155 8.326456 7.588185 8.315664 5.342729 30 O 7.633944 8.093562 7.940389 8.152127 5.465991 31 F 6.335082 7.186558 6.207045 6.715400 3.586362 32 F 6.294626 6.951937 6.684802 6.541302 3.791755 11 12 13 14 15 11 H 0.000000 12 H 1.781756 0.000000 13 H 1.778805 1.778236 0.000000 14 C 3.154647 3.311846 3.919403 0.000000 15 H 3.441456 3.137990 4.203772 1.090574 0.000000 16 H 4.145458 4.244203 4.695579 1.094772 1.762726 17 C 3.118180 3.932793 4.416135 1.533571 2.175704 18 H 3.503649 4.581406 4.668393 2.161672 3.069043 19 H 2.360417 3.422385 3.932610 2.166737 2.583271 20 C 4.416625 5.048102 5.820105 2.522874 2.703673 21 H 4.534087 4.862160 5.939751 2.777363 2.509833 22 H 4.833854 5.719337 6.390640 3.478570 3.727466 23 H 5.242351 5.758993 6.475052 2.786438 3.017829 24 N 3.308797 2.632952 4.298155 3.213011 2.412835 25 O 3.259483 3.793534 4.897548 4.092238 3.821752 26 O 4.758893 3.447872 4.988398 3.572147 2.581213 27 S 3.583079 3.399272 4.880841 4.333074 3.743685 28 S 4.462761 3.201276 4.954905 4.065925 3.075884 29 O 5.012476 4.661415 6.224799 5.563658 4.834356 30 O 5.717789 4.524656 6.298933 5.335363 4.295979 31 F 3.263305 2.937532 4.221215 5.068799 4.614501 32 F 4.313864 2.713877 4.346977 4.851227 4.065876 16 17 18 19 20 16 H 0.000000 17 C 2.184159 0.000000 18 H 2.468111 1.094181 0.000000 19 H 3.077364 1.091781 1.759384 0.000000 20 C 2.864317 1.527111 2.161275 2.145623 0.000000 21 H 3.254339 2.170913 3.073044 2.498914 1.093367 22 H 3.849821 2.171232 2.501091 2.480584 1.093341 23 H 2.693706 2.179089 2.526062 3.067130 1.094605 24 N 4.141458 3.527350 4.573689 3.136105 3.816998 25 O 5.102089 3.387785 4.222532 2.524410 3.516623 26 O 4.012605 4.678142 5.620656 4.772534 4.972665 27 S 5.341915 4.119689 5.097191 3.402040 4.262576 28 S 4.780877 4.796917 5.829076 4.591988 5.026176 29 O 6.496272 5.357940 6.366875 4.723176 5.197262 30 O 6.001756 5.911739 6.987360 5.682185 5.855536 31 F 6.139541 4.991388 5.832189 4.111500 5.523388 32 F 5.643021 5.638671 6.566399 5.246975 6.203653 21 22 23 24 25 21 H 0.000000 22 H 1.767251 0.000000 23 H 1.769456 1.769447 0.000000 24 N 3.114382 4.485112 4.569649 0.000000 25 O 3.078646 3.555464 4.582306 2.460523 0.000000 26 O 4.332438 5.939672 5.262893 2.453726 4.880954 27 S 3.560180 4.572772 5.212915 1.595788 1.445744 28 S 4.239519 5.823835 5.566454 1.593590 3.979228 29 O 4.320004 5.425374 6.078428 2.591791 2.509167 30 O 4.905741 6.553166 6.378547 2.593246 4.563826 31 F 4.993928 5.827584 6.499682 2.522027 2.442828 32 F 5.556298 6.956452 6.832722 2.527104 4.583835 26 27 28 29 30 26 O 0.000000 27 S 3.977506 0.000000 28 S 1.447579 2.814012 0.000000 29 O 4.563256 1.448360 3.228928 0.000000 30 O 2.510735 3.243299 1.447795 2.976603 0.000000 31 F 4.570116 1.650902 3.375628 2.438312 3.908541 32 F 2.442149 3.367109 1.651944 3.858553 2.438432 31 32 31 F 0.000000 32 F 3.070257 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628209 -0.456186 -0.364555 2 6 0 -2.737558 -2.199236 0.079207 3 1 0 -1.751166 -2.549800 0.389398 4 1 0 -3.443154 -2.325721 0.902424 5 1 0 -3.077679 -2.774786 -0.783704 6 6 0 -4.261318 0.142850 -0.846498 7 1 0 -4.925170 0.133590 0.019929 8 1 0 -4.180425 1.161231 -1.230111 9 1 0 -4.670624 -0.503566 -1.625019 10 6 0 -1.526132 -0.292336 -1.784523 11 1 0 -1.312460 0.758808 -1.978260 12 1 0 -0.598492 -0.828999 -1.599086 13 1 0 -2.025770 -0.723763 -2.654512 14 6 0 -2.049139 0.477383 1.076229 15 1 0 -1.103332 0.025827 1.377723 16 1 0 -2.776461 0.280788 1.870508 17 6 0 -1.883329 1.982348 0.832453 18 1 0 -2.865441 2.438481 0.675513 19 1 0 -1.299418 2.153557 -0.074035 20 6 0 -1.178221 2.653712 2.008957 21 1 0 -0.183554 2.225864 2.160734 22 1 0 -1.057954 3.725520 1.829626 23 1 0 -1.744369 2.528588 2.937386 24 7 0 1.032275 0.082499 0.256233 25 8 0 1.157568 2.383608 -0.605956 26 8 0 0.503397 -1.992916 1.453612 27 16 0 1.927274 1.164182 -0.502370 28 16 0 1.562854 -1.351972 0.703794 29 8 0 3.329134 1.215319 -0.141928 30 8 0 2.933024 -1.429515 1.165021 31 9 0 1.944850 0.572120 -2.043353 32 9 0 1.588465 -2.178340 -0.726373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015021 0.2834687 0.2390363 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9465255689 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.8753547450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8989936423 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 0.000163 -0.000404 Ang= -0.05 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17860800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1043. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2440 745. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 147. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-13 for 2032 2003. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62403961 A.U. after 10 cycles NFock= 10 Conv=0.43D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.83 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000236379 -0.000090263 -0.000076486 2 6 -0.000191180 0.000078113 0.000020337 3 1 -0.000015848 0.000023920 0.000109162 4 1 -0.000032706 -0.000013122 0.000002913 5 1 0.000026685 -0.000000007 -0.000057306 6 6 0.000250921 -0.000201231 0.000307489 7 1 -0.000036420 -0.000022081 -0.000055623 8 1 -0.000058279 0.000054551 -0.000043102 9 1 -0.000014392 0.000028147 -0.000040427 10 6 0.000097700 0.000035118 0.000076589 11 1 0.000004387 0.000071907 -0.000004770 12 1 0.000076524 0.000079775 -0.000001949 13 1 0.000045131 0.000010921 -0.000032877 14 6 0.000317860 0.000149993 -0.000143652 15 1 -0.000099649 -0.000007538 -0.000045660 16 1 -0.000058736 0.000041612 0.000037353 17 6 -0.000212209 -0.000136856 -0.000055905 18 1 -0.000010087 0.000051444 -0.000005565 19 1 0.000058437 -0.000020467 0.000089995 20 6 -0.000043943 -0.000029911 0.000025737 21 1 0.000050384 -0.000031820 -0.000006876 22 1 0.000018614 -0.000024234 -0.000034239 23 1 0.000041832 0.000018970 0.000030539 24 7 0.000438183 0.000060693 -0.000029783 25 8 0.000038052 -0.000189663 0.000099763 26 8 -0.000201865 -0.000230670 0.000098140 27 16 -0.000398852 0.000008328 -0.000472697 28 16 -0.000222866 0.000513939 0.000009342 29 8 0.000266787 -0.000076374 0.000047154 30 8 0.000232422 -0.000111884 0.000111539 31 9 -0.000054260 0.000069653 0.000220746 32 9 -0.000076249 -0.000110963 -0.000179883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513939 RMS 0.000142446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263093 RMS 0.000068887 Search for a local minimum. Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -7.38D-06 DEPred=-6.58D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 9.2771D-01 1.1082D-01 Trust test= 1.12D+00 RLast= 3.69D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00159 0.00212 0.00266 0.00374 Eigenvalues --- 0.00416 0.00507 0.00723 0.00855 0.01164 Eigenvalues --- 0.01438 0.02177 0.02421 0.02743 0.03372 Eigenvalues --- 0.03604 0.04021 0.04044 0.04501 0.04717 Eigenvalues --- 0.04948 0.05177 0.05276 0.05453 0.05511 Eigenvalues --- 0.05540 0.05639 0.06070 0.06132 0.06437 Eigenvalues --- 0.06481 0.06692 0.06996 0.07480 0.08248 Eigenvalues --- 0.08646 0.08827 0.09764 0.10786 0.10837 Eigenvalues --- 0.11285 0.11439 0.12178 0.12479 0.13677 Eigenvalues --- 0.13930 0.14043 0.15697 0.15818 0.15911 Eigenvalues --- 0.16006 0.16058 0.16102 0.16156 0.16444 Eigenvalues --- 0.17773 0.18503 0.18981 0.21110 0.22017 Eigenvalues --- 0.24653 0.24883 0.25079 0.25972 0.29292 Eigenvalues --- 0.29610 0.29975 0.32624 0.33910 0.34074 Eigenvalues --- 0.34270 0.34362 0.34533 0.34613 0.34649 Eigenvalues --- 0.34671 0.34688 0.34700 0.34711 0.34750 Eigenvalues --- 0.35031 0.35890 0.36674 0.41718 0.45533 Eigenvalues --- 0.50633 0.81328 0.92216 0.99503 1.00825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.19311838D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87794 -0.97992 -1.68668 0.68496 0.10369 Iteration 1 RMS(Cart)= 0.00990893 RMS(Int)= 0.00009557 Iteration 2 RMS(Cart)= 0.00010492 RMS(Int)= 0.00002979 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40524 -0.00005 -0.00081 0.00044 -0.00036 3.40487 R2 3.41103 -0.00024 -0.00170 0.00006 -0.00163 3.40939 R3 3.41080 0.00013 0.00070 0.00005 0.00076 3.41156 R4 3.42386 -0.00003 -0.00009 0.00022 0.00014 3.42401 R5 2.06325 0.00006 0.00009 0.00012 0.00021 2.06346 R6 2.06279 0.00002 0.00005 0.00002 0.00007 2.06286 R7 2.06279 0.00004 0.00020 0.00003 0.00023 2.06303 R8 4.82740 0.00003 -0.01877 0.00141 -0.01738 4.81002 R9 2.06273 -0.00002 -0.00009 -0.00003 -0.00012 2.06261 R10 2.06214 0.00006 0.00034 -0.00002 0.00032 2.06246 R11 2.06273 0.00002 0.00001 0.00010 0.00012 2.06285 R12 2.05980 0.00007 0.00069 -0.00031 0.00038 2.06018 R13 2.05530 -0.00006 0.00025 -0.00025 0.00004 2.05533 R14 2.06374 0.00000 -0.00010 0.00005 -0.00005 2.06369 R15 5.12848 -0.00010 -0.00359 0.00735 0.00380 5.13228 R16 2.06089 -0.00004 -0.00003 -0.00006 -0.00013 2.06076 R17 2.06882 0.00006 0.00029 -0.00001 0.00028 2.06910 R18 2.89803 -0.00022 -0.00100 0.00017 -0.00080 2.89723 R19 4.55960 0.00020 -0.00538 0.00261 -0.00284 4.55676 R20 4.87778 -0.00008 0.00865 0.00564 0.01426 4.89204 R21 2.06770 0.00003 0.00001 -0.00001 0.00000 2.06770 R22 2.06317 -0.00006 0.00035 -0.00019 0.00018 2.06335 R23 2.88582 -0.00001 -0.00008 0.00021 0.00013 2.88595 R24 4.77044 0.00000 0.01206 0.00841 0.02049 4.79093 R25 2.06617 0.00005 0.00022 -0.00003 0.00019 2.06636 R26 2.06611 -0.00002 0.00007 -0.00009 -0.00001 2.06610 R27 2.06850 0.00001 0.00006 -0.00005 0.00000 2.06851 R28 3.01560 -0.00014 -0.00055 -0.00003 -0.00061 3.01499 R29 3.01145 -0.00010 -0.00084 -0.00006 -0.00088 3.01056 R30 2.73206 -0.00017 -0.00054 -0.00012 -0.00068 2.73138 R31 2.73553 0.00024 0.00060 0.00011 0.00075 2.73627 R32 2.73700 0.00026 0.00018 0.00020 0.00038 2.73738 R33 3.11975 -0.00024 -0.00079 -0.00060 -0.00139 3.11836 R34 2.73594 0.00026 0.00041 0.00007 0.00049 2.73642 R35 3.12172 0.00013 0.00165 0.00015 0.00181 3.12353 A1 1.90908 -0.00016 -0.00157 -0.00021 -0.00179 1.90729 A2 1.89505 0.00013 0.00190 0.00063 0.00252 1.89757 A3 1.89861 0.00005 -0.00010 0.00031 0.00023 1.89885 A4 1.88836 0.00007 0.00123 0.00014 0.00139 1.88976 A5 1.90761 0.00007 0.00061 0.00053 0.00115 1.90876 A6 1.96458 -0.00016 -0.00210 -0.00139 -0.00350 1.96107 A7 1.90257 -0.00007 0.00062 -0.00036 0.00026 1.90284 A8 1.91456 0.00002 -0.00017 0.00001 -0.00018 1.91438 A9 1.91161 0.00000 -0.00038 0.00029 -0.00007 1.91154 A10 1.90977 0.00003 0.00015 -0.00006 0.00010 1.90987 A11 1.91430 0.00002 -0.00021 -0.00008 -0.00030 1.91400 A12 1.91098 0.00000 -0.00001 0.00020 0.00019 1.91117 A13 2.57868 0.00003 0.00470 0.00227 0.00696 2.58563 A14 1.91293 0.00006 0.00072 0.00013 0.00085 1.91378 A15 1.91400 0.00009 0.00013 0.00078 0.00091 1.91491 A16 1.91045 -0.00001 0.00023 -0.00037 -0.00013 1.91031 A17 1.90926 -0.00004 0.00030 -0.00020 0.00010 1.90936 A18 1.91034 -0.00004 -0.00036 -0.00010 -0.00046 1.90988 A19 1.90682 -0.00006 -0.00104 -0.00024 -0.00128 1.90554 A20 1.92524 -0.00001 -0.00017 -0.00026 -0.00043 1.92482 A21 1.91969 0.00001 0.00006 -0.00004 0.00001 1.91969 A22 1.88758 0.00005 0.00009 0.00086 0.00096 1.88854 A23 1.91660 0.00006 0.00005 0.00026 0.00030 1.91690 A24 1.90610 -0.00001 0.00072 -0.00045 0.00027 1.90637 A25 1.90828 -0.00010 -0.00075 -0.00036 -0.00110 1.90717 A26 2.98314 0.00002 -0.00252 0.00205 -0.00048 2.98266 A27 1.85842 0.00004 0.00069 -0.00059 0.00005 1.85847 A28 1.84635 0.00001 -0.00066 0.00085 0.00020 1.84655 A29 1.99742 -0.00002 0.00105 -0.00022 0.00085 1.99827 A30 1.87679 -0.00002 -0.00015 0.00044 0.00031 1.87710 A31 1.93532 0.00002 0.00004 -0.00044 -0.00041 1.93492 A32 1.94270 -0.00003 -0.00099 0.00004 -0.00096 1.94174 A33 2.25156 -0.00003 0.00412 0.00301 0.00721 2.25878 A34 2.62965 -0.00004 -0.00543 -0.00052 -0.00591 2.62374 A35 1.02521 0.00005 -0.00013 -0.00100 -0.00111 1.02411 A36 1.91224 0.00006 0.00046 0.00069 0.00115 1.91339 A37 1.92165 -0.00001 0.00028 -0.00064 -0.00036 1.92129 A38 1.93787 -0.00006 -0.00098 0.00046 -0.00053 1.93734 A39 1.87086 0.00001 -0.00028 0.00056 0.00029 1.87115 A40 1.91949 0.00002 0.00044 -0.00002 0.00042 1.91991 A41 1.90051 -0.00001 0.00010 -0.00105 -0.00095 1.89956 A42 2.35998 0.00004 -0.00091 -0.00427 -0.00516 2.35482 A43 1.93367 -0.00004 -0.00022 -0.00011 -0.00033 1.93333 A44 1.93414 -0.00005 0.00007 -0.00037 -0.00030 1.93384 A45 1.94377 0.00008 -0.00012 0.00060 0.00047 1.94424 A46 1.88211 0.00002 0.00029 -0.00011 0.00017 1.88228 A47 1.88394 -0.00002 -0.00009 -0.00005 -0.00014 1.88381 A48 1.88396 0.00000 0.00008 0.00004 0.00012 1.88409 A49 2.39394 0.00000 -0.00122 -0.00135 -0.00274 2.39120 A50 1.71430 -0.00007 0.00231 0.00107 0.00335 1.71765 A51 2.16148 0.00008 0.00025 0.00109 0.00143 2.16291 A52 2.01110 0.00009 -0.00015 -0.00031 -0.00063 2.01047 A53 1.16894 0.00001 0.00107 -0.00103 0.00002 1.16896 A54 2.12547 -0.00002 -0.00016 0.00241 0.00225 2.12772 A55 1.66500 -0.00005 -0.00338 -0.00015 -0.00357 1.66143 A56 1.88304 -0.00007 -0.00040 -0.00013 -0.00070 1.88234 A57 2.03585 -0.00004 -0.00114 0.00092 -0.00016 2.03569 A58 1.77890 -0.00001 -0.00031 0.00046 0.00018 1.77909 A59 2.09827 0.00009 0.00129 -0.00018 0.00119 2.09946 A60 1.81448 0.00003 0.00068 -0.00098 -0.00028 1.81420 A61 1.80765 0.00000 -0.00011 -0.00026 -0.00038 1.80728 A62 1.87586 0.00008 0.00118 0.00003 0.00124 1.87710 A63 2.04067 0.00006 0.00030 -0.00007 0.00022 2.04089 A64 1.78473 -0.00008 -0.00115 0.00075 -0.00044 1.78429 A65 2.09892 -0.00008 -0.00020 -0.00078 -0.00098 2.09794 A66 1.81141 0.00001 -0.00024 0.00004 -0.00020 1.81121 A67 1.80733 -0.00002 -0.00034 0.00036 0.00004 1.80737 A68 1.58799 -0.00006 0.00133 -0.00261 -0.00127 1.58671 D1 -3.12127 0.00002 0.00318 0.00119 0.00436 -3.11691 D2 -1.03048 0.00002 0.00364 0.00090 0.00454 -1.02594 D3 1.06736 0.00004 0.00328 0.00134 0.00462 1.07198 D4 1.10470 -0.00005 0.00149 0.00079 0.00226 1.10695 D5 -3.08769 -0.00005 0.00195 0.00049 0.00243 -3.08526 D6 -0.98985 -0.00003 0.00160 0.00093 0.00251 -0.98734 D7 -1.03874 0.00004 0.00294 0.00190 0.00484 -1.03390 D8 1.05205 0.00004 0.00340 0.00161 0.00502 1.05707 D9 -3.13329 0.00007 0.00305 0.00205 0.00510 -3.12820 D10 1.16361 -0.00007 -0.00486 -0.00270 -0.00755 1.15607 D11 -3.02338 -0.00003 -0.00396 -0.00239 -0.00634 -3.02971 D12 -0.93171 -0.00005 -0.00501 -0.00242 -0.00742 -0.93914 D13 -3.05817 0.00004 -0.00276 -0.00198 -0.00473 -3.06290 D14 -0.96198 0.00008 -0.00185 -0.00167 -0.00352 -0.96550 D15 1.12969 0.00005 -0.00291 -0.00171 -0.00461 1.12508 D16 -0.91335 -0.00007 -0.00417 -0.00327 -0.00745 -0.92080 D17 1.18285 -0.00003 -0.00327 -0.00296 -0.00624 1.17661 D18 -3.00867 -0.00006 -0.00433 -0.00299 -0.00733 -3.01600 D19 -2.98372 -0.00002 0.00553 0.00031 0.00583 -2.97789 D20 -0.86699 0.00006 0.00551 0.00043 0.00593 -0.86106 D21 1.21594 -0.00002 0.00469 0.00049 0.00517 1.22111 D22 1.22914 0.00006 0.00564 0.00013 0.00577 1.23491 D23 -2.93733 0.00014 0.00563 0.00025 0.00587 -2.93146 D24 -0.85440 0.00005 0.00481 0.00031 0.00511 -0.84928 D25 -0.88066 0.00002 0.00536 0.00024 0.00560 -0.87506 D26 1.23607 0.00010 0.00535 0.00037 0.00570 1.24177 D27 -2.96419 0.00002 0.00453 0.00042 0.00495 -2.95924 D28 0.97787 0.00004 0.00050 0.00198 0.00250 0.98036 D29 -1.01550 0.00004 0.00066 0.00136 0.00203 -1.01347 D30 3.12249 0.00008 0.00173 0.00084 0.00256 3.12505 D31 3.06131 -0.00008 -0.00110 0.00223 0.00114 3.06245 D32 1.06795 -0.00008 -0.00093 0.00161 0.00068 1.06863 D33 -1.07725 -0.00004 0.00013 0.00109 0.00121 -1.07604 D34 -1.12314 -0.00005 -0.00049 0.00187 0.00141 -1.12173 D35 -3.11651 -0.00005 -0.00032 0.00125 0.00095 -3.11556 D36 1.02148 -0.00001 0.00075 0.00073 0.00148 1.02296 D37 0.52223 -0.00002 -0.00234 -0.00609 -0.00846 0.51378 D38 -1.57152 -0.00002 -0.00260 -0.00584 -0.00846 -1.57998 D39 2.61512 -0.00005 -0.00255 -0.00600 -0.00857 2.60655 D40 0.01923 -0.00002 0.00041 0.00479 0.00517 0.02440 D41 -1.40800 0.00004 0.00400 0.00694 0.01093 -1.39708 D42 -0.25044 -0.00002 0.00093 -0.00056 0.00038 -0.25007 D43 1.87145 0.00001 0.00079 -0.00074 0.00004 1.87149 D44 -2.32070 -0.00003 0.00124 -0.00136 -0.00013 -2.32082 D45 -0.60877 -0.00011 -0.00298 0.00025 -0.00273 -0.61150 D46 1.22415 -0.00001 -0.00449 -0.00072 -0.00525 1.21890 D47 -0.42497 -0.00003 -0.00686 -0.00352 -0.01034 -0.43530 D48 -3.08651 0.00001 -0.00499 0.00018 -0.00486 -3.09137 D49 1.54756 -0.00001 -0.00736 -0.00263 -0.00995 1.53761 D50 -0.95896 -0.00003 -0.00628 0.00024 -0.00608 -0.96504 D51 -2.60807 -0.00005 -0.00865 -0.00257 -0.01117 -2.61924 D52 1.18261 -0.00002 -0.00488 0.00200 -0.00286 1.17975 D53 -0.87081 -0.00005 -0.00498 0.00128 -0.00368 -0.87449 D54 -2.97692 0.00001 -0.00466 0.00273 -0.00190 -2.97883 D55 -2.99812 0.00003 -0.00320 0.00074 -0.00249 -3.00061 D56 1.23164 0.00000 -0.00331 0.00002 -0.00332 1.22833 D57 -0.87447 0.00006 -0.00298 0.00147 -0.00154 -0.87601 D58 -0.90958 0.00000 -0.00402 0.00102 -0.00300 -0.91259 D59 -2.96300 -0.00003 -0.00413 0.00030 -0.00383 -2.96683 D60 1.21407 0.00003 -0.00380 0.00175 -0.00205 1.21202 D61 0.74830 -0.00004 -0.00262 -0.00512 -0.00775 0.74056 D62 -2.57542 0.00000 0.00641 0.00051 0.00690 -2.56852 D63 -3.00138 -0.00007 -0.00925 -0.00603 -0.01526 -3.01665 D64 -0.04193 -0.00003 -0.00023 -0.00040 -0.00062 -0.04254 D65 -0.08181 0.00004 0.00650 0.00194 0.00843 -0.07338 D66 2.05309 0.00005 0.00770 0.00482 0.01248 2.06557 D67 -2.08901 0.00002 -0.00101 -0.00244 -0.00344 -2.09245 D68 0.04589 0.00003 0.00019 0.00043 0.00061 0.04650 D69 -1.54692 0.00005 0.00973 -0.00109 0.00864 -1.53828 D70 2.65740 -0.00001 0.00918 -0.00189 0.00729 2.66469 D71 0.58150 -0.00004 0.00876 -0.00161 0.00714 0.58865 D72 1.04877 -0.00002 -0.00149 -0.00041 -0.00191 1.04686 D73 3.13727 -0.00005 -0.00123 -0.00087 -0.00210 3.13517 D74 -1.04840 -0.00003 -0.00115 -0.00067 -0.00183 -1.05023 D75 -3.11500 0.00002 -0.00126 0.00073 -0.00053 -3.11553 D76 -1.02650 -0.00001 -0.00100 0.00028 -0.00072 -1.02722 D77 1.07101 0.00001 -0.00092 0.00048 -0.00045 1.07056 D78 -1.06978 0.00003 -0.00129 0.00079 -0.00050 -1.07028 D79 1.01872 0.00000 -0.00102 0.00033 -0.00069 1.01803 D80 3.11623 0.00002 -0.00095 0.00053 -0.00042 3.11582 D81 1.23574 0.00000 0.00725 0.00973 0.01693 1.25268 D82 -0.10656 0.00007 0.01954 0.01239 0.03190 -0.07466 D83 2.31798 0.00008 0.01987 0.01294 0.03278 2.35076 D84 -2.01079 0.00006 0.01905 0.01332 0.03237 -1.97842 D85 -3.03060 0.00003 0.00868 0.00576 0.01443 -3.01617 D86 -0.60606 0.00005 0.00901 0.00632 0.01530 -0.59076 D87 1.34835 0.00003 0.00819 0.00669 0.01490 1.36325 D88 0.06703 0.00005 0.00049 0.00068 0.00115 0.06818 D89 -2.35551 0.00001 -0.00086 0.00192 0.00102 -2.35449 D90 1.96786 0.00005 0.00015 0.00105 0.00116 1.96902 D91 3.05980 0.00007 0.00758 0.00493 0.01254 3.07233 D92 0.63726 0.00003 0.00623 0.00617 0.01241 0.64967 D93 -1.32256 0.00007 0.00725 0.00530 0.01255 -1.31001 D94 -0.22729 -0.00004 -0.01739 -0.01144 -0.02886 -0.25615 D95 -2.62144 0.00001 -0.01651 -0.01256 -0.02907 -2.65052 D96 1.65236 -0.00006 -0.01760 -0.01139 -0.02903 1.62333 D97 1.09304 -0.00007 -0.00108 -0.00231 -0.00343 1.08961 D98 -2.79621 0.00005 0.00059 -0.00323 -0.00267 -2.79888 D99 -0.78922 -0.00001 -0.00013 -0.00317 -0.00331 -0.79253 D100 -0.06228 -0.00005 -0.00022 -0.00059 -0.00079 -0.06307 D101 2.33165 0.00006 0.00145 -0.00151 -0.00003 2.33162 D102 -1.94454 0.00001 0.00073 -0.00144 -0.00067 -1.94521 D103 -0.59377 -0.00002 0.00084 -0.00116 -0.00034 -0.59411 D104 1.35580 0.00003 0.00163 -0.00085 0.00079 1.35659 D105 -2.72197 -0.00005 0.00113 -0.00154 -0.00041 -2.72238 Item Value Threshold Converged? Maximum Force 0.000263 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.065947 0.000006 NO RMS Displacement 0.009900 0.000004 NO Predicted change in Energy=-1.057972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.164230 -0.596217 -0.027845 2 6 0 0.106165 -2.341314 0.416764 3 1 0 1.088648 -2.648755 0.780815 4 1 0 -0.636658 -2.496337 1.201504 5 1 0 -0.161977 -2.932670 -0.460859 6 6 0 -1.467082 -0.070421 -0.591232 7 1 0 -2.173881 -0.113815 0.239366 8 1 0 -1.414202 0.952097 -0.969160 9 1 0 -1.805897 -0.731364 -1.391216 10 6 0 1.329353 -0.383819 -1.390396 11 1 0 1.510439 0.675938 -1.571105 12 1 0 2.266990 -0.884185 -1.159263 13 1 0 0.892821 -0.831825 -2.285561 14 6 0 0.632646 0.363822 1.435683 15 1 0 1.581857 -0.045289 1.783294 16 1 0 -0.122601 0.136982 2.195284 17 6 0 0.743967 1.874066 1.196278 18 1 0 -0.247637 2.287387 0.988628 19 1 0 1.365535 2.069968 0.320223 20 6 0 1.359854 2.575872 2.404760 21 1 0 2.362845 2.190419 2.607509 22 1 0 1.443675 3.651565 2.228009 23 1 0 0.753756 2.428008 3.304175 24 7 0 3.767466 0.086091 0.773160 25 8 0 3.848607 2.392312 -0.077210 26 8 0 3.259787 -2.009939 1.945668 27 16 0 4.651480 1.196617 0.044629 28 16 0 4.329613 -1.326480 1.249259 29 8 0 6.040511 1.286966 0.445580 30 8 0 5.676766 -1.351336 1.779745 31 9 0 4.731187 0.612340 -1.496576 32 9 0 4.459884 -2.150542 -0.177635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801781 0.000000 3 H 2.391943 1.091936 0.000000 4 H 2.400662 1.091621 1.782384 0.000000 5 H 2.398526 1.091707 1.785056 1.783020 0.000000 6 C 1.804174 2.940768 3.880988 3.128669 3.148454 7 H 2.402265 3.192465 4.166915 2.994190 3.533273 8 H 2.403081 3.883151 4.721526 4.148260 4.113132 9 H 2.399676 3.084917 4.095423 3.347304 2.900652 10 C 1.805318 2.931519 3.146749 3.878902 3.095925 11 H 2.410873 3.876521 4.094266 4.728712 4.129367 12 H 2.405127 3.045694 2.875082 4.074731 3.253297 13 H 2.384038 3.193735 3.569628 4.155662 2.975851 14 C 1.811906 2.938221 3.116474 3.137911 3.885249 15 H 2.365040 3.052344 2.833064 3.356773 4.051438 16 H 2.358422 3.058990 3.350847 2.861157 4.059484 17 C 2.817245 4.334036 4.554923 4.583294 5.164451 18 H 3.085129 4.677294 5.118040 4.804235 5.418242 19 H 2.944966 4.588545 4.749227 5.063258 5.288646 20 C 4.172437 5.450008 5.477908 5.582221 6.393104 21 H 4.420898 5.516210 5.327100 5.739299 6.483491 22 H 4.976897 6.401886 6.474136 6.571012 7.291110 23 H 4.538263 5.612749 5.679174 5.532056 6.614447 24 N 3.753727 4.407317 3.828252 5.123351 5.106491 25 O 4.744300 6.054511 5.810847 6.756598 6.677381 26 O 3.933934 3.520325 2.545352 3.996580 4.283839 27 S 4.832693 5.771944 5.293640 6.552914 6.362068 28 S 4.417545 4.422720 3.531530 5.102421 5.067419 29 O 6.188796 6.955696 6.334290 7.711640 7.556310 30 O 5.850269 5.819740 4.871548 6.442415 6.450724 31 F 4.947209 5.811693 5.393453 6.764412 6.130487 32 F 4.570669 4.398246 3.540067 5.291157 4.696120 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091408 1.781521 0.000000 9 H 1.091612 1.782016 1.779213 0.000000 10 C 2.925223 3.873200 3.080456 3.154454 0.000000 11 H 3.222240 4.180398 2.998687 3.607068 1.090198 12 H 3.863698 4.719213 4.118161 4.082348 1.087636 13 H 3.003270 4.036764 3.199633 2.844824 1.092058 14 C 2.950561 3.088026 3.212309 3.890666 3.005177 15 H 3.864587 4.061278 4.188933 4.693090 3.201667 16 H 3.100857 2.845393 3.513737 4.055920 3.903397 17 C 3.444555 3.658031 3.193250 4.470481 3.483046 18 H 3.089055 3.168214 2.641364 4.147854 3.909219 19 H 3.665479 4.159677 3.261761 4.564479 2.991421 20 C 4.895958 4.940711 4.659975 5.947203 4.812891 21 H 5.478292 5.612440 5.347158 6.473410 4.866011 22 H 5.502164 5.587441 5.067196 6.547410 5.421277 23 H 5.133076 4.942163 5.013955 6.211292 5.502425 24 N 5.411705 5.968627 5.534919 6.034495 3.293355 25 O 5.880972 6.530793 5.528739 6.592222 3.972154 26 O 5.704461 6.002625 6.254283 6.199250 4.183320 27 S 6.280646 6.952749 6.154678 6.890318 3.948874 28 S 6.210214 6.692225 6.565418 6.706024 4.105843 29 O 7.699443 8.335523 7.595155 8.307442 5.325161 30 O 7.635236 8.095486 7.946327 8.150436 5.466798 31 F 6.301139 7.156868 6.177331 6.674587 3.546277 32 F 6.294989 6.951905 6.690125 6.538108 3.793722 11 12 13 14 15 11 H 0.000000 12 H 1.782124 0.000000 13 H 1.779114 1.777535 0.000000 14 C 3.147810 3.310943 3.917259 0.000000 15 H 3.431802 3.135569 4.201070 1.090508 0.000000 16 H 4.140408 4.243337 4.695491 1.094920 1.762991 17 C 3.111496 3.933970 4.412167 1.533148 2.174988 18 H 3.498547 4.582101 4.663737 2.162142 3.069189 19 H 2.354027 3.424693 3.928610 2.166174 2.581025 20 C 4.409074 5.049470 5.816325 2.522124 2.702960 21 H 4.525602 4.863224 5.936082 2.775468 2.507522 22 H 4.826187 5.720531 6.385651 3.477758 3.726070 23 H 5.235521 5.760449 6.472326 2.786897 3.019276 24 N 3.307215 2.631942 4.296735 3.216079 2.411331 25 O 3.262622 3.795759 4.899852 4.092190 3.813336 26 O 4.758345 3.448705 4.989367 3.577247 2.588757 27 S 3.570413 3.385983 4.865376 4.333544 3.740037 28 S 4.462273 3.201720 4.954914 4.069329 3.078442 29 O 4.996192 4.639922 6.200574 5.574719 4.841898 30 O 5.718070 4.525767 6.299423 5.338847 4.298145 31 F 3.222238 2.902694 4.176262 5.045586 4.594377 32 F 4.316245 2.715886 4.348138 4.855159 4.069444 16 17 18 19 20 16 H 0.000000 17 C 2.183212 0.000000 18 H 2.468986 1.094181 0.000000 19 H 3.076823 1.091878 1.759648 0.000000 20 C 2.861772 1.527179 2.161639 2.145056 0.000000 21 H 3.250227 2.170811 3.073239 2.498163 1.093469 22 H 3.847932 2.171073 2.501516 2.479355 1.093335 23 H 2.691921 2.179490 2.526722 3.066991 1.094608 24 N 4.142179 3.537998 4.584014 3.148046 3.828541 25 O 5.101102 3.395459 4.233939 2.535253 3.519625 26 O 4.013991 4.687903 5.628939 4.782876 4.984995 27 S 5.342284 4.129636 5.107080 3.411178 4.278711 28 S 4.781098 4.806575 5.837738 4.602687 5.038156 29 O 6.509061 5.381600 6.390348 4.741752 5.235286 30 O 6.001702 5.922513 6.997480 5.694053 5.869356 31 F 6.116784 4.974067 5.811257 4.093049 5.517406 32 F 5.644704 5.647402 6.573898 5.256954 6.214334 21 22 23 24 25 21 H 0.000000 22 H 1.767439 0.000000 23 H 1.769452 1.769524 0.000000 24 N 3.125059 4.497687 4.579635 0.000000 25 O 3.075056 3.561383 4.584009 2.459343 0.000000 26 O 4.345750 5.952361 5.274571 2.454762 4.880426 27 S 3.576849 4.591724 5.228118 1.595464 1.445385 28 S 4.252247 5.836739 5.577241 1.593122 3.977475 29 O 4.360664 5.468023 6.117460 2.591552 2.509889 30 O 4.920498 6.568791 6.390880 2.593229 4.561288 31 F 4.994286 5.823843 6.493367 2.521388 2.441690 32 F 5.567634 6.967717 6.842624 2.527050 4.584896 26 27 28 29 30 26 O 0.000000 27 S 3.979040 0.000000 28 S 1.447974 2.814383 0.000000 29 O 4.566429 1.448562 3.225395 0.000000 30 O 2.510593 3.248677 1.448052 2.978749 0.000000 31 F 4.570603 1.650165 3.385246 2.437502 3.935025 32 F 2.443035 3.359998 1.652899 3.834481 2.439440 31 32 31 F 0.000000 32 F 3.073553 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.623286 -0.462857 -0.367237 2 6 0 -2.722979 -2.206992 0.073752 3 1 0 -1.735984 -2.551315 0.389358 4 1 0 -3.432652 -2.339272 0.892594 5 1 0 -3.053808 -2.783876 -0.792031 6 6 0 -4.259579 0.123958 -0.850180 7 1 0 -4.927080 0.101709 0.013121 8 1 0 -4.187938 1.145834 -1.226754 9 1 0 -4.659761 -0.520329 -1.635269 10 6 0 -1.517546 -0.285441 -1.783230 11 1 0 -1.307184 0.768046 -1.968817 12 1 0 -0.588610 -0.820278 -1.598894 13 1 0 -2.012130 -0.712943 -2.657998 14 6 0 -2.051312 0.472303 1.075443 15 1 0 -1.101980 0.027653 1.375876 16 1 0 -2.777175 0.268826 1.869527 17 6 0 -1.897144 1.978784 0.836084 18 1 0 -2.881969 2.428448 0.677492 19 1 0 -1.311389 2.156729 -0.068032 20 6 0 -1.199436 2.651891 2.016086 21 1 0 -0.202471 2.229692 2.169332 22 1 0 -1.085400 3.724772 1.839157 23 1 0 -1.766902 2.521278 2.942956 24 7 0 1.036300 0.085717 0.262815 25 8 0 1.159920 2.391845 -0.582679 26 8 0 0.509844 -1.996703 1.451186 27 16 0 1.924048 1.167524 -0.503413 28 16 0 1.569201 -1.348510 0.706715 29 8 0 3.332968 1.205963 -0.169052 30 8 0 2.938340 -1.424358 1.172076 31 9 0 1.909065 0.588619 -2.048628 32 9 0 1.601495 -2.169437 -0.727548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5009583 0.2835226 0.2391882 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9281488527 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.8569902126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8806360245 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000813 -0.000088 -0.001664 Ang= -0.21 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 295. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2016 805. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 7.25D-14 for 2029 1999. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62404401 A.U. after 11 cycles NFock= 11 Conv=0.45D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000144971 0.000033343 0.000035605 2 6 0.000016113 -0.000099941 -0.000064103 3 1 -0.000066477 0.000011399 0.000069618 4 1 -0.000011103 0.000009526 -0.000014213 5 1 0.000023880 0.000017205 -0.000006033 6 6 -0.000081901 0.000093201 -0.000054372 7 1 -0.000005163 0.000015808 0.000007364 8 1 -0.000008757 -0.000015125 0.000031383 9 1 0.000002217 0.000007446 -0.000000716 10 6 -0.000033339 -0.000075126 0.000026662 11 1 -0.000080406 -0.000111394 -0.000019658 12 1 0.000015291 0.000094843 0.000082141 13 1 0.000005279 0.000061210 -0.000052769 14 6 -0.000058637 -0.000027808 0.000068321 15 1 -0.000068082 -0.000076441 -0.000048394 16 1 0.000034282 0.000007413 0.000001460 17 6 0.000033100 -0.000002216 -0.000124011 18 1 0.000004699 0.000019775 0.000027142 19 1 -0.000001889 0.000024950 0.000081247 20 6 0.000024536 0.000001991 0.000038428 21 1 -0.000001979 0.000022583 -0.000018213 22 1 0.000017248 -0.000015482 -0.000006958 23 1 0.000014206 0.000011422 0.000004871 24 7 0.000205231 -0.000046676 0.000134586 25 8 -0.000079394 0.000225366 -0.000039522 26 8 0.000011091 0.000175989 -0.000078194 27 16 0.000043173 -0.000112170 -0.000092151 28 16 -0.000016761 -0.000152811 -0.000070624 29 8 0.000021695 -0.000050274 0.000023665 30 8 -0.000072708 0.000012604 -0.000031463 31 9 0.000007860 -0.000028871 0.000066274 32 9 -0.000038277 -0.000031737 0.000022627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225366 RMS 0.000064349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243863 RMS 0.000032875 Search for a local minimum. Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -4.40D-06 DEPred=-1.06D-05 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.04D-01 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00132 0.00208 0.00266 0.00361 Eigenvalues --- 0.00427 0.00477 0.00716 0.00859 0.01165 Eigenvalues --- 0.01419 0.02190 0.02410 0.02766 0.03364 Eigenvalues --- 0.03606 0.04002 0.04029 0.04506 0.04721 Eigenvalues --- 0.04950 0.05186 0.05307 0.05463 0.05518 Eigenvalues --- 0.05534 0.05641 0.06069 0.06127 0.06444 Eigenvalues --- 0.06493 0.06691 0.06996 0.07516 0.08247 Eigenvalues --- 0.08643 0.08880 0.09779 0.10795 0.10830 Eigenvalues --- 0.11328 0.11437 0.12170 0.12442 0.13679 Eigenvalues --- 0.13954 0.14008 0.15706 0.15835 0.15907 Eigenvalues --- 0.16010 0.16058 0.16100 0.16190 0.16502 Eigenvalues --- 0.17833 0.18571 0.18976 0.20892 0.21959 Eigenvalues --- 0.24723 0.24910 0.25103 0.26058 0.29318 Eigenvalues --- 0.29660 0.30043 0.32631 0.33950 0.34077 Eigenvalues --- 0.34276 0.34363 0.34535 0.34619 0.34649 Eigenvalues --- 0.34672 0.34691 0.34701 0.34716 0.34758 Eigenvalues --- 0.35094 0.35877 0.36794 0.41645 0.45450 Eigenvalues --- 0.50247 0.81282 0.92539 0.99462 1.00787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.04002674D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94424 0.07227 -0.12367 0.22486 -0.11770 Iteration 1 RMS(Cart)= 0.00217720 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40487 0.00004 0.00009 0.00004 0.00013 3.40500 R2 3.40939 0.00010 0.00010 0.00011 0.00022 3.40961 R3 3.41156 -0.00007 -0.00001 -0.00020 -0.00021 3.41135 R4 3.42401 0.00003 0.00001 0.00004 0.00005 3.42405 R5 2.06346 -0.00005 0.00002 -0.00015 -0.00013 2.06333 R6 2.06286 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R7 2.06303 -0.00001 -0.00002 -0.00001 -0.00002 2.06301 R8 4.81002 0.00000 0.00555 0.00080 0.00636 4.81637 R9 2.06261 0.00001 0.00000 0.00000 0.00000 2.06261 R10 2.06246 -0.00004 -0.00002 -0.00004 -0.00006 2.06240 R11 2.06285 0.00000 0.00000 0.00002 0.00002 2.06287 R12 2.06018 -0.00012 -0.00002 -0.00024 -0.00026 2.05992 R13 2.05533 0.00000 -0.00005 0.00003 -0.00003 2.05530 R14 2.06369 0.00002 0.00001 0.00003 0.00004 2.06373 R15 5.13228 0.00001 0.00058 -0.00015 0.00041 5.13269 R16 2.06076 -0.00001 0.00000 -0.00007 -0.00005 2.06071 R17 2.06910 -0.00002 -0.00002 -0.00003 -0.00005 2.06905 R18 2.89723 0.00008 0.00004 0.00004 0.00007 2.89730 R19 4.55676 0.00006 0.00217 0.00179 0.00397 4.56073 R20 4.89204 -0.00005 -0.00350 -0.00189 -0.00539 4.88665 R21 2.06770 0.00000 -0.00001 0.00002 0.00002 2.06772 R22 2.06335 -0.00003 -0.00008 -0.00009 -0.00018 2.06317 R23 2.88595 0.00002 0.00002 0.00004 0.00007 2.88602 R24 4.79093 0.00003 -0.00425 0.00097 -0.00329 4.78764 R25 2.06636 -0.00002 -0.00001 -0.00002 -0.00002 2.06633 R26 2.06610 -0.00001 0.00000 -0.00003 -0.00002 2.06608 R27 2.06851 0.00000 -0.00001 0.00001 0.00000 2.06851 R28 3.01499 0.00002 -0.00001 0.00003 0.00003 3.01502 R29 3.01056 -0.00005 -0.00005 -0.00007 -0.00012 3.01044 R30 2.73138 0.00024 0.00006 0.00019 0.00027 2.73165 R31 2.73627 -0.00010 -0.00008 -0.00002 -0.00012 2.73616 R32 2.73738 0.00002 -0.00002 0.00008 0.00006 2.73744 R33 3.11836 -0.00006 0.00006 -0.00017 -0.00011 3.11825 R34 2.73642 -0.00007 -0.00002 0.00001 -0.00001 2.73641 R35 3.12353 -0.00004 -0.00012 -0.00006 -0.00018 3.12334 A1 1.90729 0.00001 0.00013 -0.00013 0.00000 1.90729 A2 1.89757 -0.00002 -0.00010 0.00005 -0.00005 1.89752 A3 1.89885 0.00001 -0.00012 0.00034 0.00021 1.89906 A4 1.88976 0.00000 -0.00014 -0.00007 -0.00021 1.88955 A5 1.90876 -0.00001 -0.00005 0.00005 0.00001 1.90876 A6 1.96107 0.00001 0.00028 -0.00024 0.00005 1.96112 A7 1.90284 -0.00002 0.00003 0.00008 0.00010 1.90293 A8 1.91438 -0.00001 -0.00002 -0.00004 -0.00005 1.91433 A9 1.91154 0.00001 0.00003 -0.00005 -0.00002 1.91152 A10 1.90987 0.00000 -0.00004 -0.00009 -0.00013 1.90974 A11 1.91400 0.00001 0.00000 -0.00003 -0.00002 1.91398 A12 1.91117 0.00001 -0.00001 0.00013 0.00012 1.91130 A13 2.58563 0.00002 -0.00110 0.00048 -0.00061 2.58502 A14 1.91378 0.00000 -0.00003 0.00013 0.00010 1.91388 A15 1.91491 0.00001 -0.00001 0.00005 0.00004 1.91495 A16 1.91031 -0.00001 -0.00004 -0.00007 -0.00011 1.91020 A17 1.90936 -0.00001 -0.00001 -0.00006 -0.00007 1.90929 A18 1.90988 0.00001 0.00005 0.00000 0.00005 1.90993 A19 1.90554 0.00001 0.00004 -0.00005 -0.00001 1.90553 A20 1.92482 -0.00002 0.00007 -0.00035 -0.00029 1.92453 A21 1.91969 -0.00004 0.00000 0.00023 0.00023 1.91993 A22 1.88854 0.00006 -0.00007 0.00038 0.00031 1.88885 A23 1.91690 0.00004 -0.00009 0.00027 0.00018 1.91708 A24 1.90637 -0.00005 -0.00001 -0.00063 -0.00063 1.90573 A25 1.90717 0.00001 0.00010 0.00009 0.00019 1.90736 A26 2.98266 0.00004 -0.00039 -0.00072 -0.00112 2.98154 A27 1.85847 -0.00002 -0.00007 0.00008 0.00002 1.85849 A28 1.84655 0.00000 0.00002 0.00011 0.00012 1.84667 A29 1.99827 0.00001 -0.00004 0.00005 0.00001 1.99828 A30 1.87710 0.00000 -0.00007 -0.00004 -0.00012 1.87698 A31 1.93492 -0.00001 0.00009 -0.00026 -0.00017 1.93475 A32 1.94174 0.00000 0.00006 0.00007 0.00014 1.94188 A33 2.25878 0.00004 -0.00203 -0.00018 -0.00223 2.25654 A34 2.62374 0.00001 0.00204 0.00043 0.00246 2.62620 A35 1.02411 -0.00003 0.00017 0.00012 0.00029 1.02439 A36 1.91339 -0.00002 -0.00008 0.00016 0.00008 1.91347 A37 1.92129 0.00003 0.00003 0.00020 0.00024 1.92153 A38 1.93734 0.00003 0.00013 0.00005 0.00017 1.93752 A39 1.87115 0.00002 -0.00001 0.00021 0.00020 1.87135 A40 1.91991 -0.00001 0.00001 -0.00012 -0.00011 1.91979 A41 1.89956 -0.00006 -0.00008 -0.00051 -0.00059 1.89897 A42 2.35482 0.00001 0.00298 0.00134 0.00432 2.35915 A43 1.93333 0.00000 0.00001 0.00000 0.00002 1.93335 A44 1.93384 -0.00002 -0.00001 -0.00026 -0.00027 1.93357 A45 1.94424 0.00002 0.00004 0.00027 0.00032 1.94456 A46 1.88228 0.00000 -0.00005 -0.00016 -0.00021 1.88207 A47 1.88381 0.00000 0.00001 0.00012 0.00013 1.88393 A48 1.88409 0.00000 -0.00001 0.00002 0.00001 1.88410 A49 2.39120 -0.00003 0.00095 0.00062 0.00162 2.39282 A50 1.71765 -0.00001 -0.00111 -0.00080 -0.00191 1.71574 A51 2.16291 0.00005 -0.00015 0.00033 0.00016 2.16307 A52 2.01047 -0.00006 0.00003 -0.00084 -0.00075 2.00972 A53 1.16896 0.00001 -0.00055 -0.00010 -0.00064 1.16832 A54 2.12772 0.00003 -0.00122 0.00023 -0.00099 2.12673 A55 1.66143 0.00004 0.00104 0.00057 0.00161 1.66304 A56 1.88234 0.00005 0.00015 0.00023 0.00044 1.88277 A57 2.03569 -0.00007 -0.00016 -0.00039 -0.00056 2.03513 A58 1.77909 -0.00006 0.00008 -0.00024 -0.00017 1.77892 A59 2.09946 0.00002 -0.00010 0.00017 0.00004 2.09950 A60 1.81420 0.00004 0.00000 0.00031 0.00030 1.81450 A61 1.80728 0.00001 0.00007 -0.00010 -0.00002 1.80725 A62 1.87710 0.00000 -0.00008 0.00019 0.00011 1.87721 A63 2.04089 -0.00005 0.00001 -0.00026 -0.00025 2.04064 A64 1.78429 0.00004 -0.00002 0.00019 0.00018 1.78447 A65 2.09794 0.00002 0.00012 -0.00009 0.00002 2.09796 A66 1.81121 -0.00002 -0.00003 -0.00007 -0.00009 1.81111 A67 1.80737 0.00002 -0.00002 0.00011 0.00009 1.80746 A68 1.58671 -0.00001 -0.00020 0.00031 0.00011 1.58683 D1 -3.11691 0.00002 0.00019 0.00195 0.00214 -3.11477 D2 -1.02594 0.00000 0.00014 0.00187 0.00201 -1.02393 D3 1.07198 0.00002 0.00014 0.00197 0.00212 1.07410 D4 1.10695 0.00003 0.00034 0.00209 0.00242 1.10938 D5 -3.08526 0.00001 0.00029 0.00200 0.00229 -3.08297 D6 -0.98734 0.00002 0.00029 0.00211 0.00240 -0.98494 D7 -1.03390 0.00002 0.00013 0.00214 0.00227 -1.03163 D8 1.05707 0.00001 0.00009 0.00205 0.00214 1.05921 D9 -3.12820 0.00002 0.00009 0.00216 0.00225 -3.12595 D10 1.15607 0.00001 0.00006 -0.00200 -0.00194 1.15412 D11 -3.02971 0.00001 0.00002 -0.00196 -0.00194 -3.03165 D12 -0.93914 0.00001 0.00004 -0.00204 -0.00200 -0.94114 D13 -3.06290 -0.00001 -0.00007 -0.00206 -0.00213 -3.06504 D14 -0.96550 -0.00002 -0.00011 -0.00202 -0.00213 -0.96763 D15 1.12508 -0.00001 -0.00009 -0.00210 -0.00219 1.12289 D16 -0.92080 -0.00001 0.00015 -0.00236 -0.00220 -0.92300 D17 1.17661 -0.00001 0.00012 -0.00232 -0.00220 1.17441 D18 -3.01600 -0.00001 0.00013 -0.00240 -0.00226 -3.01826 D19 -2.97789 -0.00003 -0.00031 -0.00065 -0.00096 -2.97885 D20 -0.86106 -0.00002 -0.00038 -0.00039 -0.00077 -0.86183 D21 1.22111 0.00001 -0.00029 0.00008 -0.00021 1.22090 D22 1.23491 -0.00002 -0.00033 -0.00048 -0.00081 1.23410 D23 -2.93146 -0.00002 -0.00039 -0.00022 -0.00061 -2.93207 D24 -0.84928 0.00001 -0.00031 0.00025 -0.00006 -0.84934 D25 -0.87506 -0.00002 -0.00035 -0.00035 -0.00070 -0.87576 D26 1.24177 -0.00001 -0.00042 -0.00009 -0.00051 1.24126 D27 -2.95924 0.00002 -0.00034 0.00039 0.00005 -2.95919 D28 0.98036 -0.00001 -0.00066 -0.00035 -0.00102 0.97934 D29 -1.01347 0.00000 -0.00055 -0.00040 -0.00095 -1.01442 D30 3.12505 -0.00002 -0.00062 -0.00060 -0.00122 3.12383 D31 3.06245 0.00001 -0.00060 -0.00029 -0.00090 3.06156 D32 1.06863 0.00001 -0.00050 -0.00033 -0.00083 1.06780 D33 -1.07604 0.00000 -0.00057 -0.00053 -0.00110 -1.07714 D34 -1.12173 0.00001 -0.00063 -0.00049 -0.00113 -1.12286 D35 -3.11556 0.00001 -0.00052 -0.00053 -0.00106 -3.11662 D36 1.02296 0.00000 -0.00059 -0.00074 -0.00133 1.02163 D37 0.51378 -0.00003 -0.00044 -0.00434 -0.00478 0.50900 D38 -1.57998 -0.00001 -0.00041 -0.00428 -0.00469 -1.58468 D39 2.60655 -0.00002 -0.00038 -0.00437 -0.00475 2.60180 D40 0.02440 0.00001 0.00072 0.00347 0.00421 0.02861 D41 -1.39708 -0.00003 -0.00088 0.00293 0.00205 -1.39502 D42 -0.25007 0.00003 0.00041 0.00439 0.00480 -0.24527 D43 1.87149 0.00000 0.00043 0.00428 0.00471 1.87620 D44 -2.32082 -0.00003 0.00043 0.00373 0.00416 -2.31666 D45 -0.61150 -0.00003 -0.00178 -0.00513 -0.00690 -0.61840 D46 1.21890 0.00002 0.00061 0.00070 0.00132 1.22022 D47 -0.43530 0.00001 0.00207 0.00033 0.00238 -0.43292 D48 -3.09137 0.00002 0.00056 0.00084 0.00142 -3.08995 D49 1.53761 0.00000 0.00202 0.00047 0.00248 1.54009 D50 -0.96504 0.00002 0.00065 0.00075 0.00141 -0.96363 D51 -2.61924 0.00000 0.00210 0.00038 0.00247 -2.61677 D52 1.17975 0.00002 0.00071 -0.00012 0.00059 1.18034 D53 -0.87449 -0.00001 0.00075 -0.00060 0.00015 -0.87434 D54 -2.97883 0.00002 0.00075 -0.00013 0.00062 -2.97821 D55 -3.00061 0.00001 0.00066 -0.00018 0.00049 -3.00013 D56 1.22833 -0.00002 0.00070 -0.00066 0.00005 1.22837 D57 -0.87601 0.00000 0.00070 -0.00019 0.00052 -0.87550 D58 -0.91259 0.00000 0.00067 -0.00035 0.00032 -0.91227 D59 -2.96683 -0.00003 0.00071 -0.00083 -0.00013 -2.96696 D60 1.21202 0.00000 0.00071 -0.00036 0.00035 1.21236 D61 0.74056 -0.00001 -0.00021 -0.00110 -0.00131 0.73925 D62 -2.56852 0.00002 -0.00238 -0.00003 -0.00240 -2.57092 D63 -3.01665 -0.00001 0.00231 -0.00049 0.00181 -3.01483 D64 -0.04254 0.00002 0.00014 0.00058 0.00072 -0.04182 D65 -0.07338 0.00000 -0.00199 -0.00073 -0.00271 -0.07608 D66 2.06557 0.00001 -0.00371 -0.00071 -0.00441 2.06116 D67 -2.09245 -0.00003 0.00158 -0.00065 0.00094 -2.09151 D68 0.04650 -0.00002 -0.00014 -0.00063 -0.00077 0.04573 D69 -1.53828 -0.00001 -0.00077 -0.00046 -0.00124 -1.53952 D70 2.66469 -0.00002 -0.00069 -0.00090 -0.00159 2.66310 D71 0.58865 0.00001 -0.00065 -0.00060 -0.00125 0.58740 D72 1.04686 0.00002 0.00031 0.00059 0.00090 1.04776 D73 3.13517 0.00001 0.00025 0.00022 0.00047 3.13564 D74 -1.05023 0.00001 0.00026 0.00026 0.00051 -1.04971 D75 -3.11553 0.00002 0.00030 0.00075 0.00104 -3.11449 D76 -1.02722 0.00000 0.00024 0.00038 0.00062 -1.02661 D77 1.07056 0.00000 0.00025 0.00041 0.00066 1.07122 D78 -1.07028 0.00000 0.00024 0.00064 0.00088 -1.06940 D79 1.01803 -0.00002 0.00019 0.00027 0.00045 1.01848 D80 3.11582 -0.00002 0.00019 0.00030 0.00050 3.11631 D81 1.25268 -0.00001 -0.00530 -0.00037 -0.00566 1.24701 D82 -0.07466 0.00002 -0.00491 0.00045 -0.00446 -0.07911 D83 2.35076 0.00003 -0.00507 0.00056 -0.00449 2.34627 D84 -1.97842 -0.00002 -0.00500 0.00013 -0.00487 -1.98329 D85 -3.01617 -0.00002 -0.00230 -0.00077 -0.00307 -3.01924 D86 -0.59076 0.00000 -0.00245 -0.00065 -0.00310 -0.59386 D87 1.36325 -0.00005 -0.00238 -0.00109 -0.00348 1.35977 D88 0.06818 -0.00003 -0.00026 -0.00095 -0.00121 0.06697 D89 -2.35449 -0.00001 -0.00036 -0.00075 -0.00110 -2.35559 D90 1.96902 -0.00004 -0.00033 -0.00089 -0.00121 1.96782 D91 3.07233 -0.00002 -0.00186 -0.00001 -0.00188 3.07045 D92 0.64967 0.00000 -0.00195 0.00019 -0.00177 0.64790 D93 -1.31001 -0.00002 -0.00192 0.00005 -0.00187 -1.31188 D94 -0.25615 0.00001 0.00619 0.00056 0.00675 -0.24941 D95 -2.65052 0.00003 0.00637 0.00071 0.00707 -2.64345 D96 1.62333 -0.00002 0.00633 0.00051 0.00684 1.63018 D97 1.08961 0.00006 0.00038 0.00103 0.00142 1.09102 D98 -2.79888 0.00001 0.00042 0.00074 0.00117 -2.79771 D99 -0.79253 0.00003 0.00044 0.00078 0.00122 -0.79131 D100 -0.06307 0.00003 0.00015 0.00082 0.00097 -0.06210 D101 2.33162 -0.00003 0.00020 0.00053 0.00072 2.33235 D102 -1.94521 -0.00001 0.00022 0.00057 0.00077 -1.94443 D103 -0.59411 -0.00004 0.00115 -0.00001 0.00114 -0.59297 D104 1.35659 -0.00003 0.00104 0.00024 0.00129 1.35788 D105 -2.72238 -0.00001 0.00115 0.00016 0.00131 -2.72107 Item Value Threshold Converged? Maximum Force 0.000244 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.014209 0.000006 NO RMS Displacement 0.002178 0.000004 NO Predicted change in Energy=-1.146667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.163593 -0.596551 -0.027744 2 6 0 0.105233 -2.341936 0.415973 3 1 0 1.086900 -2.649203 0.782156 4 1 0 -0.639258 -2.497542 1.199006 5 1 0 -0.160642 -2.932990 -0.462530 6 6 0 -1.467629 -0.070272 -0.591303 7 1 0 -2.175165 -0.115869 0.238550 8 1 0 -1.415003 0.953093 -0.966870 9 1 0 -1.805328 -0.729606 -1.393099 10 6 0 1.328663 -0.383757 -1.390133 11 1 0 1.509001 0.676009 -1.570720 12 1 0 2.266549 -0.883693 -1.159154 13 1 0 0.892379 -0.831353 -2.285650 14 6 0 0.631948 0.363008 1.436149 15 1 0 1.580537 -0.046961 1.784358 16 1 0 -0.123873 0.136853 2.195347 17 6 0 0.745073 1.873169 1.196821 18 1 0 -0.245984 2.287739 0.989007 19 1 0 1.367298 2.068637 0.321255 20 6 0 1.361602 2.574450 2.405325 21 1 0 2.364493 2.188571 2.607700 22 1 0 1.446071 3.650047 2.228382 23 1 0 0.755730 2.427111 3.304980 24 7 0 3.767220 0.087545 0.771940 25 8 0 3.847072 2.392027 -0.084729 26 8 0 3.260037 -2.006366 1.948426 27 16 0 4.651334 1.197705 0.042941 28 16 0 4.329328 -1.324329 1.249932 29 8 0 6.038946 1.291068 0.448196 30 8 0 5.676907 -1.348312 1.779363 31 9 0 4.736907 0.608885 -1.496157 32 9 0 4.458210 -2.151037 -0.175445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801848 0.000000 3 H 2.392031 1.091867 0.000000 4 H 2.400677 1.091614 1.782241 0.000000 5 H 2.398564 1.091696 1.784976 1.783084 0.000000 6 C 1.804288 2.940911 3.881095 3.127786 3.149595 7 H 2.402448 3.191719 4.165856 2.992299 3.533551 8 H 2.403190 3.883373 4.721774 4.147250 4.114538 9 H 2.399697 3.085870 4.096531 3.347286 2.902732 10 C 1.805208 2.931427 3.147942 3.878716 3.094683 11 H 2.410458 3.876274 4.095269 4.728406 4.128034 12 H 2.405195 3.046109 2.877027 4.075431 3.252101 13 H 2.384198 3.193778 3.571253 4.155107 2.974810 14 C 1.811930 2.938521 3.115782 3.139258 3.885457 15 H 2.365057 3.052198 2.831916 3.357897 4.050848 16 H 2.358528 3.059911 3.350401 2.863277 4.060738 17 C 2.817303 4.334308 4.554189 4.584701 5.164583 18 H 3.085557 4.678205 5.117886 4.806004 5.419432 19 H 2.945155 4.588565 4.748586 5.064257 5.288212 20 C 4.172565 5.450398 5.476923 5.584241 6.393255 21 H 4.421135 5.516649 5.326247 5.741654 6.483286 22 H 4.976791 6.402072 6.473107 6.572751 7.291015 23 H 4.538745 5.613672 5.678316 5.534738 6.615478 24 N 3.754146 4.408995 3.830667 5.126608 5.106432 25 O 4.743718 6.054953 5.812404 6.758921 6.675350 26 O 3.934564 3.523323 2.548715 4.000923 4.286302 27 S 4.833650 5.773668 5.296256 6.556042 6.361859 28 S 4.417631 4.424250 3.533758 5.105475 5.067558 29 O 6.189459 6.957636 6.337194 7.714641 7.556916 30 O 5.850419 5.821483 4.873900 6.446044 6.450912 31 F 4.952223 5.815151 5.397074 6.768821 6.131822 32 F 4.569680 4.397115 3.539901 5.290875 4.693363 6 7 8 9 10 6 C 0.000000 7 H 1.091487 0.000000 8 H 1.091374 1.781450 0.000000 9 H 1.091621 1.782058 1.779186 0.000000 10 C 2.925005 3.873136 3.081237 3.153018 0.000000 11 H 3.221261 4.180145 2.998535 3.604453 1.090063 12 H 3.863702 4.719317 4.118808 4.081502 1.087620 13 H 3.003281 4.036500 3.201163 2.843348 1.092079 14 C 2.950681 3.089247 3.211340 3.890856 3.005152 15 H 3.864664 4.061966 4.188391 4.693220 3.202228 16 H 3.100646 2.846177 3.511820 4.056474 3.903404 17 C 3.445345 3.660921 3.192808 4.470645 3.482330 18 H 3.090309 3.172105 2.640707 4.148536 3.908543 19 H 3.666675 4.162685 3.262653 4.564507 2.990749 20 C 4.896824 4.943830 4.659403 5.947626 4.812232 21 H 5.479156 5.615319 5.346825 6.473759 4.865438 22 H 5.502822 5.590608 5.066452 6.547372 5.420241 23 H 5.134323 4.945694 5.013333 6.212554 5.502120 24 N 5.411745 5.969742 5.534263 6.033939 3.292909 25 O 5.879250 6.531568 5.526132 6.588326 3.968808 26 O 5.705218 6.003256 6.254067 6.201115 4.184381 27 S 6.281062 6.954482 6.154673 6.889501 3.949033 28 S 6.210276 6.692660 6.564922 6.706215 4.105924 29 O 7.699512 8.336369 7.594603 8.306993 5.326468 30 O 7.635302 8.096175 7.945656 8.150531 5.466562 31 F 6.306844 7.163185 6.184224 6.678549 3.551437 32 F 6.294291 6.950897 6.690038 6.537206 3.793786 11 12 13 14 15 11 H 0.000000 12 H 1.782115 0.000000 13 H 1.778620 1.777659 0.000000 14 C 3.147769 3.310858 3.917410 0.000000 15 H 3.432834 3.136080 4.201642 1.090479 0.000000 16 H 4.140076 4.243620 4.695692 1.094894 1.762871 17 C 3.110637 3.932657 4.411773 1.533187 2.174878 18 H 3.497120 4.580982 4.663473 2.162242 3.069134 19 H 2.353521 3.422940 3.928288 2.166310 2.581064 20 C 4.408485 5.048088 5.815919 2.522336 2.702837 21 H 4.525362 4.861850 5.935649 2.776135 2.508003 22 H 4.825146 5.718687 6.384826 3.477795 3.726003 23 H 5.235096 5.759556 6.472357 2.787181 3.018879 24 N 3.306644 2.631434 4.296270 3.216673 2.413434 25 O 3.258751 3.792464 4.895349 4.094754 3.818288 26 O 4.758745 3.450286 4.991378 3.575362 2.585906 27 S 3.570759 3.385919 4.865095 4.335113 3.743196 28 S 4.462250 3.202017 4.955399 4.068464 3.077846 29 O 4.997471 4.641567 6.202075 5.574314 4.842836 30 O 5.717724 4.525627 6.299466 5.338354 4.298114 31 F 3.229464 2.905861 4.180667 5.050699 4.599411 32 F 4.317038 2.716105 4.348526 4.853652 4.068042 16 17 18 19 20 16 H 0.000000 17 C 2.183326 0.000000 18 H 2.469104 1.094189 0.000000 19 H 3.076947 1.091782 1.759709 0.000000 20 C 2.862273 1.527215 2.161595 2.144581 0.000000 21 H 3.251391 2.170847 3.073205 2.497321 1.093457 22 H 3.848161 2.170901 2.500997 2.478748 1.093322 23 H 2.692632 2.179748 2.527170 3.066779 1.094609 24 N 4.143564 3.535866 4.581897 3.144435 3.826179 25 O 5.104210 3.396172 4.232835 2.533512 3.522954 26 O 4.013129 4.684095 5.626012 4.778682 4.979628 27 S 5.344236 4.128749 5.105579 3.408940 4.277689 28 S 4.781199 4.803509 5.835118 4.598726 5.034164 29 O 6.508847 5.378139 6.386406 4.737618 5.230198 30 O 6.002317 5.919483 6.994724 5.689846 5.865300 31 F 6.121863 4.978482 5.815823 4.097332 5.520661 32 F 5.643632 5.644886 6.571767 5.254151 6.211247 21 22 23 24 25 21 H 0.000000 22 H 1.767284 0.000000 23 H 1.769525 1.769522 0.000000 24 N 3.122814 4.494483 4.578092 0.000000 25 O 3.080358 3.563411 4.587782 2.459857 0.000000 26 O 4.339832 5.946752 5.269489 2.454754 4.881003 27 S 3.576234 4.589536 5.227625 1.595478 1.445525 28 S 4.247891 5.832234 5.573789 1.593057 3.978089 29 O 4.355523 5.461533 6.112625 2.591142 2.510067 30 O 4.916073 6.563930 6.387433 2.592969 4.562156 31 F 4.996539 5.826702 6.496663 2.521181 2.442035 32 F 5.564328 6.964477 6.839675 2.527105 4.584883 26 27 28 29 30 26 O 0.000000 27 S 3.979026 0.000000 28 S 1.447913 2.814457 0.000000 29 O 4.565753 1.448591 3.225814 0.000000 30 O 2.510553 3.247948 1.448047 2.978155 0.000000 31 F 4.570103 1.650108 3.382963 2.437456 3.929791 32 F 2.442821 3.361408 1.652802 3.838717 2.439439 31 32 31 F 0.000000 32 F 3.072316 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.624308 -0.461118 -0.367446 2 6 0 -2.725920 -2.205692 0.071636 3 1 0 -1.739956 -2.550884 0.389265 4 1 0 -3.437524 -2.338335 0.888732 5 1 0 -3.054978 -2.781552 -0.795490 6 6 0 -4.259954 0.127912 -0.850313 7 1 0 -4.928376 0.103578 0.012220 8 1 0 -4.187496 1.150787 -1.223909 9 1 0 -4.659576 -0.513982 -1.637658 10 6 0 -1.518362 -0.283454 -1.783106 11 1 0 -1.307795 0.769992 -1.967906 12 1 0 -0.589654 -0.818800 -1.599196 13 1 0 -2.013028 -0.709601 -2.658514 14 6 0 -2.051651 0.472209 1.076180 15 1 0 -1.103354 0.025705 1.377029 16 1 0 -2.778306 0.269619 1.869731 17 6 0 -1.894332 1.978543 0.837703 18 1 0 -2.878166 2.430402 0.679134 19 1 0 -1.307705 2.156039 -0.065819 20 6 0 -1.195473 2.649792 2.018129 21 1 0 -0.199026 2.226201 2.170813 22 1 0 -1.079843 3.722557 1.841613 23 1 0 -1.762851 2.519654 2.945121 24 7 0 1.036119 0.085624 0.261803 25 8 0 1.160179 2.390482 -0.588568 26 8 0 0.508512 -1.994949 1.452881 27 16 0 1.924932 1.166726 -0.504213 28 16 0 1.567801 -1.348647 0.706788 29 8 0 3.332767 1.206760 -0.165371 30 8 0 2.937252 -1.425118 1.171112 31 9 0 1.915313 0.583974 -2.047963 32 9 0 1.598037 -2.171364 -0.726382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010626 0.2834362 0.2392072 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9144259398 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.8432694946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8669182849 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000042 0.000359 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 2293 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-13 for 2304 2302. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62404722 A.U. after 9 cycles NFock= 9 Conv=0.77D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000073797 0.000014064 0.000025076 2 6 -0.000024826 -0.000049015 -0.000043668 3 1 -0.000011940 0.000011349 0.000068116 4 1 -0.000015337 0.000000717 -0.000011084 5 1 0.000012442 0.000015157 -0.000011628 6 6 -0.000048143 0.000039107 -0.000013481 7 1 0.000000651 0.000015112 0.000006940 8 1 0.000003304 0.000000930 0.000010648 9 1 0.000002773 0.000012507 0.000005601 10 6 -0.000042457 -0.000099390 -0.000033604 11 1 -0.000024490 -0.000018798 -0.000019221 12 1 0.000023618 0.000096642 0.000084106 13 1 -0.000002468 0.000024539 -0.000015592 14 6 -0.000026847 0.000003210 0.000044593 15 1 -0.000047382 -0.000092209 -0.000046415 16 1 0.000015279 0.000011264 0.000003795 17 6 0.000006764 0.000018340 -0.000048294 18 1 0.000009236 0.000006120 0.000010869 19 1 -0.000004260 0.000002189 0.000010429 20 6 0.000018704 0.000002742 0.000028673 21 1 0.000004799 -0.000001018 -0.000008669 22 1 0.000015041 -0.000001615 0.000000786 23 1 0.000014322 0.000003918 -0.000002623 24 7 0.000088629 0.000024680 0.000092880 25 8 -0.000002926 0.000035588 0.000015497 26 8 -0.000034972 0.000135529 -0.000060098 27 16 0.000066170 -0.000136771 -0.000041228 28 16 0.000033651 -0.000065174 -0.000034434 29 8 -0.000001866 0.000025310 -0.000017050 30 8 -0.000046088 -0.000027338 -0.000027881 31 9 -0.000013674 0.000018191 0.000020406 32 9 -0.000041506 -0.000025877 0.000006557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136771 RMS 0.000040247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057087 RMS 0.000016680 Search for a local minimum. Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -3.21D-06 DEPred=-1.15D-06 R= 2.80D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 9.2771D-01 8.5349D-02 Trust test= 2.80D+00 RLast= 2.84D-02 DXMaxT set to 5.52D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00128 0.00197 0.00253 0.00373 Eigenvalues --- 0.00434 0.00466 0.00583 0.00852 0.01160 Eigenvalues --- 0.01420 0.01952 0.02325 0.02697 0.03077 Eigenvalues --- 0.03551 0.03966 0.04028 0.04483 0.04699 Eigenvalues --- 0.04755 0.04952 0.05273 0.05462 0.05501 Eigenvalues --- 0.05575 0.05639 0.06085 0.06103 0.06268 Eigenvalues --- 0.06462 0.06699 0.06999 0.07460 0.08270 Eigenvalues --- 0.08680 0.08837 0.09797 0.10771 0.10842 Eigenvalues --- 0.11306 0.11455 0.11961 0.12464 0.13689 Eigenvalues --- 0.13922 0.14379 0.15715 0.15799 0.15891 Eigenvalues --- 0.16023 0.16059 0.16111 0.16219 0.16461 Eigenvalues --- 0.17819 0.18529 0.19046 0.21545 0.23539 Eigenvalues --- 0.24661 0.24896 0.25138 0.25986 0.29288 Eigenvalues --- 0.29628 0.29905 0.32633 0.33897 0.34067 Eigenvalues --- 0.34276 0.34368 0.34532 0.34619 0.34650 Eigenvalues --- 0.34673 0.34689 0.34699 0.34715 0.34749 Eigenvalues --- 0.34936 0.35875 0.36817 0.41553 0.45446 Eigenvalues --- 0.50147 0.81203 0.91347 0.99093 1.00614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.77680468D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01814 -0.74927 -0.82669 0.47230 0.08552 Iteration 1 RMS(Cart)= 0.00164574 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40500 0.00002 0.00014 0.00000 0.00014 3.40514 R2 3.40961 0.00004 0.00018 0.00003 0.00021 3.40982 R3 3.41135 -0.00002 -0.00022 -0.00003 -0.00025 3.41109 R4 3.42405 0.00001 0.00009 -0.00005 0.00003 3.42408 R5 2.06333 -0.00001 -0.00014 0.00011 -0.00004 2.06329 R6 2.06285 0.00000 -0.00001 -0.00001 -0.00002 2.06283 R7 2.06301 0.00000 0.00000 0.00000 0.00000 2.06300 R8 4.81637 -0.00002 0.00102 0.00013 0.00115 4.81752 R9 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R10 2.06240 -0.00001 -0.00006 -0.00001 -0.00007 2.06233 R11 2.06287 0.00000 0.00004 -0.00004 0.00000 2.06287 R12 2.05992 -0.00002 -0.00035 0.00020 -0.00015 2.05977 R13 2.05530 0.00000 -0.00002 -0.00004 -0.00006 2.05524 R14 2.06373 0.00000 0.00005 -0.00002 0.00003 2.06376 R15 5.13269 0.00000 0.00035 -0.00031 0.00004 5.13273 R16 2.06071 0.00000 -0.00008 0.00002 -0.00006 2.06065 R17 2.06905 -0.00001 -0.00004 -0.00003 -0.00007 2.06898 R18 2.89730 0.00003 0.00011 0.00006 0.00018 2.89748 R19 4.56073 0.00006 0.00241 0.00107 0.00348 4.56421 R20 4.88665 -0.00005 -0.00103 -0.00253 -0.00355 4.88310 R21 2.06772 0.00000 0.00003 -0.00006 -0.00003 2.06769 R22 2.06317 -0.00001 -0.00013 0.00003 -0.00010 2.06307 R23 2.88602 0.00002 0.00009 0.00011 0.00020 2.88622 R24 4.78764 0.00002 0.00292 0.00114 0.00406 4.79171 R25 2.06633 -0.00001 -0.00003 -0.00001 -0.00004 2.06629 R26 2.06608 0.00000 -0.00005 0.00005 0.00000 2.06608 R27 2.06851 -0.00001 0.00000 -0.00003 -0.00003 2.06848 R28 3.01502 0.00001 0.00003 -0.00016 -0.00013 3.01488 R29 3.01044 -0.00003 -0.00008 -0.00035 -0.00043 3.01001 R30 2.73165 0.00005 0.00020 -0.00001 0.00018 2.73183 R31 2.73616 -0.00005 0.00000 -0.00009 -0.00010 2.73606 R32 2.73744 -0.00001 0.00012 -0.00004 0.00008 2.73752 R33 3.11825 -0.00003 -0.00029 -0.00006 -0.00035 3.11790 R34 2.73641 -0.00005 0.00002 -0.00005 -0.00004 2.73638 R35 3.12334 -0.00003 -0.00008 -0.00003 -0.00010 3.12324 A1 1.90729 0.00000 -0.00018 0.00001 -0.00017 1.90711 A2 1.89752 -0.00001 0.00011 -0.00014 -0.00003 1.89748 A3 1.89906 0.00001 0.00048 0.00008 0.00056 1.89962 A4 1.88955 0.00000 -0.00004 0.00002 -0.00002 1.88953 A5 1.90876 0.00000 0.00012 0.00001 0.00013 1.90889 A6 1.96112 0.00000 -0.00049 0.00002 -0.00047 1.96065 A7 1.90293 -0.00003 0.00001 0.00005 0.00005 1.90298 A8 1.91433 0.00000 -0.00002 0.00008 0.00005 1.91438 A9 1.91152 0.00000 -0.00002 -0.00020 -0.00022 1.91129 A10 1.90974 0.00001 -0.00008 -0.00001 -0.00009 1.90965 A11 1.91398 0.00001 -0.00006 0.00001 -0.00004 1.91393 A12 1.91130 0.00000 0.00017 0.00008 0.00025 1.91155 A13 2.58502 0.00002 0.00066 0.00046 0.00111 2.58613 A14 1.91388 0.00000 0.00013 0.00001 0.00014 1.91403 A15 1.91495 0.00000 0.00023 -0.00017 0.00006 1.91500 A16 1.91020 -0.00001 -0.00015 -0.00007 -0.00022 1.90998 A17 1.90929 0.00000 -0.00012 0.00010 -0.00002 1.90926 A18 1.90993 0.00001 -0.00002 0.00013 0.00010 1.91004 A19 1.90553 0.00001 -0.00007 0.00001 -0.00006 1.90547 A20 1.92453 0.00000 -0.00042 0.00008 -0.00034 1.92419 A21 1.91993 -0.00003 0.00016 -0.00019 -0.00003 1.91989 A22 1.88885 0.00002 0.00060 0.00007 0.00068 1.88952 A23 1.91708 0.00001 0.00037 -0.00017 0.00021 1.91729 A24 1.90573 -0.00002 -0.00078 0.00001 -0.00077 1.90496 A25 1.90736 0.00002 0.00006 0.00021 0.00027 1.90764 A26 2.98154 0.00004 0.00003 0.00056 0.00060 2.98214 A27 1.85849 -0.00001 -0.00002 -0.00018 -0.00020 1.85828 A28 1.84667 0.00000 0.00029 0.00018 0.00047 1.84714 A29 1.99828 0.00001 -0.00004 0.00011 0.00008 1.99836 A30 1.87698 0.00000 0.00004 -0.00008 -0.00004 1.87694 A31 1.93475 -0.00001 -0.00037 -0.00002 -0.00037 1.93437 A32 1.94188 0.00000 0.00011 -0.00002 0.00009 1.94196 A33 2.25654 0.00002 0.00049 -0.00002 0.00047 2.25701 A34 2.62620 0.00001 0.00012 0.00067 0.00080 2.62700 A35 1.02439 -0.00002 -0.00006 -0.00004 -0.00010 1.02429 A36 1.91347 0.00000 0.00031 -0.00020 0.00010 1.91357 A37 1.92153 0.00001 0.00008 0.00036 0.00046 1.92199 A38 1.93752 0.00000 0.00015 -0.00020 -0.00006 1.93746 A39 1.87135 0.00001 0.00034 -0.00010 0.00023 1.87159 A40 1.91979 0.00000 -0.00014 0.00008 -0.00006 1.91973 A41 1.89897 -0.00001 -0.00074 0.00008 -0.00067 1.89831 A42 2.35915 -0.00001 -0.00012 -0.00021 -0.00032 2.35883 A43 1.93335 -0.00001 -0.00002 -0.00006 -0.00008 1.93328 A44 1.93357 0.00000 -0.00035 0.00011 -0.00025 1.93332 A45 1.94456 0.00001 0.00042 -0.00012 0.00030 1.94486 A46 1.88207 0.00000 -0.00020 0.00004 -0.00017 1.88190 A47 1.88393 0.00000 0.00011 0.00004 0.00015 1.88409 A48 1.88410 0.00000 0.00003 0.00000 0.00003 1.88413 A49 2.39282 0.00000 0.00019 0.00059 0.00079 2.39361 A50 1.71574 -0.00001 -0.00066 -0.00041 -0.00106 1.71468 A51 2.16307 0.00001 0.00072 -0.00003 0.00068 2.16375 A52 2.00972 0.00002 -0.00073 -0.00001 -0.00073 2.00899 A53 1.16832 0.00000 -0.00009 -0.00017 -0.00026 1.16806 A54 2.12673 0.00003 0.00100 0.00098 0.00198 2.12871 A55 1.66304 0.00004 0.00061 0.00089 0.00150 1.66454 A56 1.88277 -0.00002 0.00014 -0.00028 -0.00014 1.88264 A57 2.03513 0.00006 -0.00012 0.00010 -0.00003 2.03511 A58 1.77892 0.00002 -0.00011 0.00018 0.00007 1.77898 A59 2.09950 -0.00004 0.00010 -0.00014 -0.00004 2.09947 A60 1.81450 -0.00002 0.00011 -0.00005 0.00006 1.81456 A61 1.80725 0.00000 -0.00016 0.00030 0.00014 1.80740 A62 1.87721 -0.00001 0.00018 -0.00041 -0.00023 1.87698 A63 2.04064 -0.00001 -0.00027 -0.00003 -0.00029 2.04035 A64 1.78447 0.00002 0.00038 0.00016 0.00054 1.78501 A65 2.09796 0.00001 -0.00028 0.00035 0.00008 2.09804 A66 1.81111 -0.00002 -0.00007 0.00003 -0.00004 1.81107 A67 1.80746 0.00001 0.00021 -0.00010 0.00011 1.80756 A68 1.58683 0.00000 -0.00021 -0.00010 -0.00030 1.58653 D1 -3.11477 0.00001 0.00200 0.00185 0.00386 -3.11091 D2 -1.02393 0.00001 0.00189 0.00192 0.00381 -1.02012 D3 1.07410 0.00001 0.00208 0.00193 0.00401 1.07811 D4 1.10938 0.00002 0.00209 0.00190 0.00400 1.11338 D5 -3.08297 0.00001 0.00198 0.00197 0.00395 -3.07902 D6 -0.98494 0.00002 0.00217 0.00198 0.00415 -0.98079 D7 -1.03163 0.00001 0.00233 0.00191 0.00424 -1.02739 D8 1.05921 0.00001 0.00222 0.00198 0.00420 1.06341 D9 -3.12595 0.00001 0.00241 0.00199 0.00440 -3.12155 D10 1.15412 0.00001 -0.00196 -0.00090 -0.00287 1.15126 D11 -3.03165 0.00001 -0.00188 -0.00088 -0.00277 -3.03442 D12 -0.94114 0.00001 -0.00192 -0.00102 -0.00295 -0.94408 D13 -3.06504 0.00000 -0.00196 -0.00106 -0.00302 -3.06805 D14 -0.96763 -0.00001 -0.00188 -0.00104 -0.00292 -0.97055 D15 1.12289 -0.00001 -0.00192 -0.00118 -0.00310 1.11979 D16 -0.92300 0.00000 -0.00251 -0.00101 -0.00352 -0.92653 D17 1.17441 0.00000 -0.00243 -0.00099 -0.00343 1.17098 D18 -3.01826 0.00000 -0.00247 -0.00113 -0.00360 -3.02187 D19 -2.97885 -0.00001 -0.00084 -0.00065 -0.00148 -2.98033 D20 -0.86183 -0.00002 -0.00054 -0.00094 -0.00147 -0.86330 D21 1.22090 0.00000 0.00000 -0.00075 -0.00075 1.22015 D22 1.23410 -0.00001 -0.00066 -0.00059 -0.00124 1.23285 D23 -2.93207 -0.00001 -0.00036 -0.00088 -0.00123 -2.93330 D24 -0.84934 0.00000 0.00018 -0.00069 -0.00051 -0.84985 D25 -0.87576 -0.00001 -0.00047 -0.00063 -0.00110 -0.87685 D26 1.24126 -0.00001 -0.00017 -0.00092 -0.00108 1.24018 D27 -2.95919 0.00000 0.00036 -0.00073 -0.00037 -2.95956 D28 0.97934 0.00000 0.00021 -0.00010 0.00011 0.97945 D29 -1.01442 0.00000 0.00004 -0.00001 0.00003 -1.01439 D30 3.12383 -0.00001 -0.00029 -0.00018 -0.00047 3.12336 D31 3.06156 0.00000 0.00035 -0.00004 0.00031 3.06186 D32 1.06780 0.00000 0.00017 0.00005 0.00023 1.06803 D33 -1.07714 -0.00001 -0.00016 -0.00012 -0.00027 -1.07741 D34 -1.12286 0.00001 0.00006 0.00001 0.00007 -1.12279 D35 -3.11662 0.00001 -0.00011 0.00010 -0.00001 -3.11663 D36 1.02163 0.00000 -0.00044 -0.00008 -0.00051 1.02112 D37 0.50900 -0.00002 -0.00563 -0.00466 -0.01029 0.49871 D38 -1.58468 -0.00001 -0.00555 -0.00478 -0.01033 -1.59501 D39 2.60180 -0.00002 -0.00568 -0.00488 -0.01056 2.59124 D40 0.02861 0.00001 0.00456 0.00401 0.00857 0.03718 D41 -1.39502 -0.00002 0.00437 0.00349 0.00786 -1.38717 D42 -0.24527 0.00001 0.00416 0.00457 0.00873 -0.23654 D43 1.87620 0.00000 0.00398 0.00443 0.00842 1.88462 D44 -2.31666 -0.00001 0.00329 0.00447 0.00776 -2.30889 D45 -0.61840 -0.00002 -0.00472 -0.00449 -0.00922 -0.62762 D46 1.22022 0.00002 0.00059 0.00085 0.00145 1.22167 D47 -0.43292 0.00001 -0.00027 0.00032 0.00004 -0.43288 D48 -3.08995 0.00002 0.00094 0.00093 0.00187 -3.08808 D49 1.54009 0.00000 0.00007 0.00040 0.00046 1.54056 D50 -0.96363 0.00001 0.00088 0.00085 0.00172 -0.96191 D51 -2.61677 0.00000 0.00001 0.00032 0.00032 -2.61646 D52 1.18034 0.00001 0.00060 0.00023 0.00083 1.18117 D53 -0.87434 0.00000 -0.00004 0.00026 0.00021 -0.87413 D54 -2.97821 0.00001 0.00073 0.00005 0.00078 -2.97743 D55 -3.00013 0.00000 0.00028 0.00005 0.00034 -2.99979 D56 1.22837 -0.00001 -0.00037 0.00009 -0.00028 1.22809 D57 -0.87550 0.00000 0.00040 -0.00012 0.00029 -0.87521 D58 -0.91227 0.00000 0.00016 -0.00007 0.00010 -0.91217 D59 -2.96696 -0.00001 -0.00048 -0.00004 -0.00052 -2.96748 D60 1.21236 0.00000 0.00029 -0.00024 0.00005 1.21241 D61 0.73925 -0.00001 -0.00151 -0.00164 -0.00314 0.73611 D62 -2.57092 0.00001 0.00034 -0.00055 -0.00022 -2.57114 D63 -3.01483 -0.00001 -0.00134 -0.00079 -0.00211 -3.01695 D64 -0.04182 0.00001 0.00051 0.00031 0.00081 -0.04101 D65 -0.07608 -0.00001 -0.00049 -0.00102 -0.00151 -0.07759 D66 2.06116 0.00001 0.00036 -0.00032 0.00004 2.06120 D67 -2.09151 -0.00003 -0.00140 -0.00104 -0.00243 -2.09394 D68 0.04573 -0.00001 -0.00055 -0.00033 -0.00088 0.04485 D69 -1.53952 0.00000 -0.00089 0.00001 -0.00089 -1.54041 D70 2.66310 0.00000 -0.00151 0.00012 -0.00140 2.66170 D71 0.58740 0.00000 -0.00113 0.00004 -0.00110 0.58630 D72 1.04776 0.00000 0.00047 0.00018 0.00066 1.04843 D73 3.13564 0.00000 -0.00002 0.00026 0.00024 3.13589 D74 -1.04971 0.00000 0.00006 0.00025 0.00032 -1.04939 D75 -3.11449 0.00000 0.00086 -0.00015 0.00071 -3.11378 D76 -1.02661 0.00000 0.00036 -0.00007 0.00029 -1.02632 D77 1.07122 0.00000 0.00045 -0.00009 0.00036 1.07159 D78 -1.06940 0.00000 0.00076 -0.00019 0.00056 -1.06884 D79 1.01848 0.00000 0.00026 -0.00011 0.00014 1.01863 D80 3.11631 0.00000 0.00035 -0.00012 0.00022 3.11653 D81 1.24701 0.00001 0.00153 0.00000 0.00153 1.24855 D82 -0.07911 0.00001 0.00205 0.00141 0.00344 -0.07567 D83 2.34627 -0.00001 0.00223 0.00097 0.00320 2.34947 D84 -1.98329 0.00003 0.00193 0.00148 0.00340 -1.97989 D85 -3.01924 -0.00001 -0.00003 0.00010 0.00006 -3.01918 D86 -0.59386 -0.00003 0.00015 -0.00033 -0.00019 -0.59404 D87 1.35977 0.00001 -0.00016 0.00018 0.00001 1.35978 D88 0.06697 -0.00002 -0.00082 -0.00053 -0.00135 0.06561 D89 -2.35559 -0.00001 -0.00032 -0.00059 -0.00091 -2.35650 D90 1.96782 -0.00003 -0.00069 -0.00057 -0.00126 1.96656 D91 3.07045 -0.00001 0.00063 0.00045 0.00109 3.07154 D92 0.64790 0.00000 0.00113 0.00039 0.00153 0.64943 D93 -1.31188 -0.00002 0.00076 0.00042 0.00119 -1.31069 D94 -0.24941 -0.00001 -0.00135 -0.00076 -0.00212 -0.25153 D95 -2.64345 -0.00003 -0.00144 -0.00042 -0.00187 -2.64532 D96 1.63018 0.00000 -0.00138 -0.00069 -0.00207 1.62810 D97 1.09102 0.00004 0.00081 0.00064 0.00145 1.09247 D98 -2.79771 0.00002 0.00030 0.00050 0.00080 -2.79691 D99 -0.79131 0.00002 0.00036 0.00059 0.00095 -0.79036 D100 -0.06210 0.00002 0.00071 0.00044 0.00115 -0.06096 D101 2.33235 0.00000 0.00020 0.00030 0.00050 2.33284 D102 -1.94443 0.00000 0.00026 0.00039 0.00065 -1.94378 D103 -0.59297 -0.00002 -0.00056 -0.00020 -0.00076 -0.59373 D104 1.35788 -0.00003 -0.00026 -0.00057 -0.00084 1.35704 D105 -2.72107 -0.00003 -0.00051 -0.00020 -0.00071 -2.72178 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007614 0.000006 NO RMS Displacement 0.001647 0.000004 NO Predicted change in Energy=-1.267161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.162801 -0.597052 -0.027428 2 6 0 0.104204 -2.342674 0.415612 3 1 0 1.084607 -2.649197 0.785729 4 1 0 -0.643287 -2.499207 1.195582 5 1 0 -0.157401 -2.933549 -0.464290 6 6 0 -1.468408 -0.070740 -0.591344 7 1 0 -2.176959 -0.119437 0.237465 8 1 0 -1.416435 0.953707 -0.963938 9 1 0 -1.804280 -0.728136 -1.395496 10 6 0 1.328104 -0.383894 -1.389384 11 1 0 1.507189 0.675957 -1.570235 12 1 0 2.266359 -0.882746 -1.157721 13 1 0 0.892897 -0.831617 -2.285379 14 6 0 0.631273 0.362727 1.436302 15 1 0 1.579913 -0.047256 1.784257 16 1 0 -0.124210 0.136980 2.195906 17 6 0 0.745050 1.872890 1.196695 18 1 0 -0.245864 2.288049 0.989451 19 1 0 1.367238 2.068425 0.321184 20 6 0 1.362703 2.573981 2.404870 21 1 0 2.365739 2.188001 2.606216 22 1 0 1.447317 3.649518 2.227646 23 1 0 0.757666 2.426953 3.305118 24 7 0 3.768921 0.088945 0.772693 25 8 0 3.849127 2.393228 -0.084176 26 8 0 3.259468 -2.004088 1.948852 27 16 0 4.652859 1.198321 0.042445 28 16 0 4.329560 -1.323337 1.250436 29 8 0 6.041037 1.290850 0.446095 30 8 0 5.676960 -1.348215 1.780227 31 9 0 4.736036 0.609416 -1.496553 32 9 0 4.457965 -2.150660 -0.174563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801921 0.000000 3 H 2.392123 1.091848 0.000000 4 H 2.400776 1.091603 1.782160 0.000000 5 H 2.398457 1.091695 1.784933 1.783231 0.000000 6 C 1.804397 2.940877 3.881064 3.125921 3.151279 7 H 2.402657 3.190333 4.163904 2.988887 3.534162 8 H 2.403308 3.883508 4.722019 4.145347 4.116500 9 H 2.399625 3.086933 4.098034 3.346383 2.905719 10 C 1.805074 2.931341 3.149921 3.878528 3.092453 11 H 2.410018 3.876093 4.097047 4.728209 4.125834 12 H 2.405024 3.046586 2.879911 4.076398 3.249808 13 H 2.384618 3.193851 3.573801 4.154252 2.972812 14 C 1.811946 2.939185 3.114554 3.142152 3.885833 15 H 2.364886 3.052843 2.830634 3.361729 4.050297 16 H 2.358897 3.061095 3.348525 2.866980 4.062744 17 C 2.817464 4.334946 4.553402 4.587234 5.164799 18 H 3.086236 4.679256 5.117426 4.808145 5.420910 19 H 2.945669 4.589332 4.748856 5.066561 5.287838 20 C 4.172683 5.451097 5.475449 5.587809 6.393409 21 H 4.421034 5.517273 5.324844 5.745785 6.482632 22 H 4.976816 6.402639 6.471824 6.575911 7.290982 23 H 4.539200 5.614766 5.676400 5.538941 6.616704 24 N 3.756978 4.412531 3.834467 5.132733 5.107015 25 O 4.746998 6.058300 5.815957 6.764280 6.676174 26 O 3.933800 3.524366 2.549323 4.005503 4.285108 27 S 4.836204 5.776518 5.299839 6.561295 6.361425 28 S 4.418406 4.426015 3.536040 5.110272 5.066151 29 O 6.192097 6.960561 6.340783 7.720522 7.556122 30 O 5.851309 5.822949 4.875581 6.450745 6.449101 31 F 4.952613 5.815933 5.400028 6.771133 6.128939 32 F 4.569878 4.397773 3.542632 5.293539 4.690251 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091338 1.781405 0.000000 9 H 1.091622 1.782124 1.779118 0.000000 10 C 2.924964 3.873247 3.082641 3.151249 0.000000 11 H 3.220242 4.180117 2.998720 3.601089 1.089984 12 H 3.863758 4.719350 4.119840 4.080508 1.087586 13 H 3.004072 4.036825 3.204154 2.842071 1.092093 14 C 2.950916 3.091256 3.209910 3.891142 3.004583 15 H 3.864750 4.063479 4.187195 4.693313 3.201363 16 H 3.101416 2.848688 3.510200 4.058230 3.903182 17 C 3.445893 3.664373 3.191434 4.470333 3.481498 18 H 3.091506 3.176570 2.639400 4.148976 3.908389 19 H 3.667373 4.165943 3.262357 4.563581 2.990224 20 C 4.897656 4.947863 4.658086 5.947818 4.811090 21 H 5.479688 5.618840 5.345495 6.473532 4.863759 22 H 5.503497 5.594750 5.065045 6.547053 5.418998 23 H 5.135786 4.950416 5.012186 6.214010 5.501328 24 N 5.414398 5.973557 5.536390 6.035663 3.294805 25 O 5.882562 6.536868 5.529226 6.589649 3.971338 26 O 5.704669 6.002958 6.252757 6.201150 4.183182 27 S 6.283479 6.958515 6.157026 6.890105 3.950637 28 S 6.211086 6.694048 6.565428 6.706654 4.106085 29 O 7.702076 8.340737 7.597088 8.307633 5.327803 30 O 7.636267 8.097781 7.946417 8.150992 5.467074 31 F 6.306912 7.164325 6.185072 6.676450 3.551359 32 F 6.294575 6.951104 6.690948 6.536816 3.793847 11 12 13 14 15 11 H 0.000000 12 H 1.782151 0.000000 13 H 1.778079 1.777814 0.000000 14 C 3.147159 3.309632 3.917373 0.000000 15 H 3.432338 3.134403 4.201088 1.090447 0.000000 16 H 4.139539 4.242815 4.696233 1.094859 1.762791 17 C 3.109567 3.930800 4.411468 1.533280 2.174669 18 H 3.496287 4.579907 4.664075 2.162385 3.069010 19 H 2.352874 3.421255 3.928029 2.166688 2.581069 20 C 4.407361 5.045553 5.815260 2.522450 2.702447 21 H 4.523951 4.858661 5.934227 2.776453 2.507890 22 H 4.823853 5.716027 6.383991 3.477808 3.725629 23 H 5.234199 5.757360 6.472265 2.787378 3.018413 24 N 3.308977 2.632180 4.297761 3.218721 2.415278 25 O 3.262217 3.793370 4.897367 4.097483 3.820515 26 O 4.757846 3.448836 4.990397 3.573784 2.584026 27 S 3.573351 3.386239 4.865873 4.337534 3.745446 28 S 4.463087 3.201584 4.955242 4.068745 3.077971 29 O 4.999946 4.641652 6.202351 5.577407 4.845909 30 O 5.719254 4.525528 6.299467 5.338966 4.298640 31 F 3.230373 2.905281 4.179538 5.050898 4.599570 32 F 4.317956 2.716126 4.348002 4.853408 4.067489 16 17 18 19 20 16 H 0.000000 17 C 2.183443 0.000000 18 H 2.469298 1.094174 0.000000 19 H 3.077252 1.091728 1.759805 0.000000 20 C 2.862438 1.527321 2.161632 2.144144 0.000000 21 H 3.251905 2.170870 3.073175 2.496532 1.093436 22 H 3.848198 2.170817 2.500717 2.478078 1.093320 23 H 2.692960 2.180044 2.527584 3.066592 1.094593 24 N 4.145396 3.536386 4.582743 3.144881 3.824825 25 O 5.106548 3.398040 4.234700 2.535662 3.522830 26 O 4.011793 4.681773 5.624077 4.776525 4.976383 27 S 5.346422 4.130170 5.107035 3.410290 4.277689 28 S 4.781475 4.802860 5.834786 4.598142 5.032301 29 O 6.511799 5.380488 6.388643 4.739686 5.231638 30 O 6.002680 5.919440 6.994826 5.689986 5.864011 31 F 6.122046 4.977743 5.815269 4.096544 5.519058 32 F 5.643470 5.644027 6.571383 5.253478 6.209377 21 22 23 24 25 21 H 0.000000 22 H 1.767158 0.000000 23 H 1.769593 1.769528 0.000000 24 N 3.120378 4.492707 4.576801 0.000000 25 O 3.079086 3.562510 4.587547 2.459751 0.000000 26 O 4.336415 5.943474 5.266175 2.454318 4.880296 27 S 3.575375 4.589006 5.227533 1.595407 1.445621 28 S 4.245495 5.830228 5.571788 1.592827 3.978048 29 O 4.356469 5.462555 6.113817 2.591092 2.510158 30 O 4.914394 6.562577 6.385659 2.592522 4.562387 31 F 4.994293 5.824737 6.495146 2.521048 2.442008 32 F 5.561846 6.962520 6.837758 2.527432 4.585387 26 27 28 29 30 26 O 0.000000 27 S 3.978863 0.000000 28 S 1.447861 2.814698 0.000000 29 O 4.566401 1.448632 3.226468 0.000000 30 O 2.510552 3.248618 1.448028 2.979451 0.000000 31 F 4.569625 1.649922 3.383299 2.437471 3.931279 32 F 2.442698 3.361659 1.652748 3.838662 2.439482 31 32 31 F 0.000000 32 F 3.072947 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.625634 -0.459913 -0.367372 2 6 0 -2.728731 -2.204818 0.070344 3 1 0 -1.744054 -2.550048 0.391839 4 1 0 -3.443611 -2.338094 0.884458 5 1 0 -3.053972 -2.780074 -0.798618 6 6 0 -4.260871 0.130471 -0.850379 7 1 0 -4.930500 0.103197 0.011127 8 1 0 -4.188174 1.154532 -1.220559 9 1 0 -4.659140 -0.508950 -1.640419 10 6 0 -1.519281 -0.282091 -1.782523 11 1 0 -1.309248 0.771417 -1.967102 12 1 0 -0.590503 -0.817085 -1.598147 13 1 0 -2.013183 -0.707710 -2.658638 14 6 0 -2.052235 0.472658 1.076468 15 1 0 -1.104211 0.025365 1.376894 16 1 0 -2.778667 0.270641 1.870320 17 6 0 -1.893239 1.978958 0.838287 18 1 0 -2.876567 2.432137 0.680453 19 1 0 -1.306510 2.156479 -0.065100 20 6 0 -1.192834 2.649021 2.018608 21 1 0 -0.196588 2.224583 2.170098 22 1 0 -1.076334 3.721714 1.842235 23 1 0 -1.759440 2.519178 2.946094 24 7 0 1.037741 0.085860 0.262467 25 8 0 1.163735 2.390762 -0.587197 26 8 0 0.506440 -1.993862 1.452490 27 16 0 1.927043 1.165888 -0.504348 28 16 0 1.566936 -1.349307 0.706704 29 8 0 3.335359 1.203972 -0.167107 30 8 0 2.936134 -1.427797 1.171377 31 9 0 1.914652 0.583765 -2.048117 32 9 0 1.596143 -2.172068 -0.726400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011122 0.2833062 0.2391283 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.7770526784 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.7059124291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.7295650964 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 -0.000019 0.000339 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2438 240. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-13 for 2304 2302. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62405024 A.U. after 9 cycles NFock= 9 Conv=0.48D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000038864 0.000014701 0.000008812 2 6 -0.000019105 0.000007813 -0.000011564 3 1 0.000014939 0.000015658 0.000044333 4 1 -0.000018722 -0.000006301 -0.000007203 5 1 -0.000005706 0.000004209 -0.000006321 6 6 -0.000004118 -0.000007375 0.000011092 7 1 0.000008901 0.000017921 0.000007089 8 1 0.000015295 0.000017960 -0.000008584 9 1 -0.000007766 0.000012552 0.000011000 10 6 -0.000051582 -0.000067032 -0.000098687 11 1 0.000041683 0.000047259 -0.000001079 12 1 0.000050363 0.000089200 0.000073742 13 1 -0.000015460 -0.000028024 0.000033742 14 6 0.000028179 0.000043051 0.000004796 15 1 -0.000015935 -0.000117161 -0.000025083 16 1 -0.000007198 0.000007407 -0.000000970 17 6 0.000007461 0.000037622 0.000067516 18 1 0.000007404 0.000000046 -0.000010103 19 1 -0.000016496 -0.000043059 -0.000051507 20 6 0.000005776 0.000007448 -0.000006662 21 1 0.000008632 -0.000017390 0.000006182 22 1 0.000010958 0.000004563 0.000009830 23 1 0.000004775 -0.000005735 -0.000004061 24 7 -0.000013614 0.000083502 -0.000006447 25 8 0.000056828 -0.000046325 0.000008289 26 8 -0.000055601 0.000057937 -0.000018068 27 16 0.000025783 -0.000022914 0.000052526 28 16 0.000071764 -0.000053029 0.000031219 29 8 -0.000042056 0.000001901 -0.000036944 30 8 -0.000009940 -0.000047889 -0.000036377 31 9 -0.000001409 -0.000003955 -0.000028138 32 9 -0.000035171 -0.000004563 -0.000012371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117161 RMS 0.000034835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055523 RMS 0.000014599 Search for a local minimum. Step number 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -3.02D-06 DEPred=-1.27D-06 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 9.2771D-01 1.0242D-01 Trust test= 2.38D+00 RLast= 3.41D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00102 0.00189 0.00251 0.00378 Eigenvalues --- 0.00426 0.00464 0.00572 0.00850 0.01178 Eigenvalues --- 0.01428 0.01866 0.02332 0.02710 0.02917 Eigenvalues --- 0.03559 0.03947 0.04030 0.04508 0.04729 Eigenvalues --- 0.04932 0.04989 0.05266 0.05459 0.05502 Eigenvalues --- 0.05595 0.05632 0.06090 0.06133 0.06469 Eigenvalues --- 0.06597 0.06776 0.07027 0.07453 0.08300 Eigenvalues --- 0.08710 0.08863 0.09800 0.10777 0.10889 Eigenvalues --- 0.11299 0.11466 0.12392 0.12725 0.13687 Eigenvalues --- 0.14012 0.14487 0.15729 0.15804 0.15911 Eigenvalues --- 0.16029 0.16059 0.16140 0.16293 0.16532 Eigenvalues --- 0.17851 0.18514 0.19050 0.21481 0.23254 Eigenvalues --- 0.24821 0.25047 0.25103 0.26096 0.29320 Eigenvalues --- 0.29746 0.29967 0.32635 0.33981 0.34069 Eigenvalues --- 0.34281 0.34368 0.34540 0.34620 0.34649 Eigenvalues --- 0.34674 0.34692 0.34701 0.34719 0.34756 Eigenvalues --- 0.35160 0.35865 0.37699 0.41685 0.45538 Eigenvalues --- 0.50391 0.81206 0.93265 0.99099 1.00899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.35575835D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64507 -0.79865 0.11663 0.13015 -0.09320 Iteration 1 RMS(Cart)= 0.00126101 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40514 0.00000 0.00007 -0.00001 0.00006 3.40520 R2 3.40982 -0.00002 0.00008 -0.00008 0.00000 3.40982 R3 3.41109 0.00002 -0.00011 0.00008 -0.00003 3.41106 R4 3.42408 -0.00002 0.00002 -0.00011 -0.00010 3.42398 R5 2.06329 0.00001 0.00001 0.00003 0.00003 2.06333 R6 2.06283 0.00000 -0.00001 0.00001 0.00000 2.06283 R7 2.06300 0.00000 0.00000 0.00002 0.00002 2.06302 R8 4.81752 -0.00002 0.00090 0.00013 0.00103 4.81855 R9 2.06261 0.00000 0.00000 -0.00002 -0.00002 2.06259 R10 2.06233 0.00001 -0.00003 0.00003 0.00000 2.06233 R11 2.06287 -0.00001 0.00000 -0.00001 -0.00001 2.06286 R12 2.05977 0.00005 -0.00004 0.00010 0.00006 2.05983 R13 2.05524 0.00001 -0.00004 0.00003 -0.00002 2.05522 R14 2.06376 -0.00001 0.00001 -0.00002 -0.00001 2.06374 R15 5.13273 -0.00002 -0.00025 -0.00100 -0.00126 5.13148 R16 2.06065 0.00002 -0.00003 0.00006 0.00002 2.06067 R17 2.06898 0.00000 -0.00004 0.00001 -0.00003 2.06896 R18 2.89748 -0.00002 0.00009 -0.00005 0.00003 2.89751 R19 4.56421 0.00002 0.00222 0.00111 0.00333 4.56755 R20 4.88310 -0.00003 -0.00253 -0.00149 -0.00402 4.87908 R21 2.06769 0.00000 -0.00002 0.00002 -0.00001 2.06768 R22 2.06307 0.00003 -0.00005 0.00005 0.00000 2.06307 R23 2.88622 -0.00001 0.00012 -0.00005 0.00007 2.88629 R24 4.79171 0.00002 0.00179 0.00134 0.00313 4.79484 R25 2.06629 0.00001 -0.00002 0.00002 0.00000 2.06629 R26 2.06608 0.00000 0.00001 0.00000 0.00000 2.06608 R27 2.06848 0.00000 -0.00002 0.00000 -0.00002 2.06846 R28 3.01488 -0.00002 -0.00013 -0.00001 -0.00013 3.01475 R29 3.01001 0.00004 -0.00032 0.00013 -0.00018 3.00983 R30 2.73183 -0.00006 0.00009 -0.00002 0.00007 2.73189 R31 2.73606 0.00001 -0.00005 0.00000 -0.00005 2.73601 R32 2.73752 -0.00005 0.00004 -0.00004 0.00000 2.73752 R33 3.11790 0.00002 -0.00021 0.00005 -0.00016 3.11774 R34 2.73638 -0.00002 -0.00002 -0.00001 -0.00003 2.73635 R35 3.12324 -0.00002 -0.00004 -0.00012 -0.00015 3.12309 A1 1.90711 0.00000 -0.00014 0.00007 -0.00006 1.90705 A2 1.89748 0.00000 -0.00001 0.00003 0.00002 1.89750 A3 1.89962 -0.00001 0.00029 -0.00006 0.00023 1.89986 A4 1.88953 0.00000 0.00003 -0.00003 0.00000 1.88953 A5 1.90889 0.00000 0.00008 0.00002 0.00011 1.90900 A6 1.96065 0.00000 -0.00027 -0.00003 -0.00029 1.96036 A7 1.90298 -0.00002 0.00006 0.00001 0.00006 1.90305 A8 1.91438 0.00001 0.00003 0.00010 0.00014 1.91452 A9 1.91129 0.00000 -0.00016 0.00000 -0.00016 1.91114 A10 1.90965 0.00000 -0.00005 0.00000 -0.00005 1.90960 A11 1.91393 0.00000 -0.00003 -0.00005 -0.00007 1.91386 A12 1.91155 -0.00001 0.00014 -0.00006 0.00008 1.91162 A13 2.58613 0.00003 0.00051 0.00041 0.00091 2.58704 A14 1.91403 -0.00001 0.00007 -0.00003 0.00005 1.91407 A15 1.91500 -0.00002 0.00004 -0.00013 -0.00009 1.91492 A16 1.90998 0.00001 -0.00013 0.00008 -0.00005 1.90993 A17 1.90926 0.00001 0.00001 0.00003 0.00004 1.90930 A18 1.91004 0.00000 0.00005 0.00005 0.00010 1.91014 A19 1.90547 0.00000 -0.00004 -0.00001 -0.00005 1.90542 A20 1.92419 0.00003 -0.00014 0.00018 0.00004 1.92423 A21 1.91989 -0.00002 -0.00008 0.00007 -0.00002 1.91988 A22 1.88952 -0.00003 0.00036 -0.00026 0.00010 1.88962 A23 1.91729 -0.00002 0.00008 -0.00022 -0.00014 1.91715 A24 1.90496 0.00002 -0.00038 0.00026 -0.00011 1.90485 A25 1.90764 0.00002 0.00016 -0.00002 0.00014 1.90777 A26 2.98214 0.00004 0.00032 0.00004 0.00035 2.98249 A27 1.85828 -0.00001 -0.00013 -0.00007 -0.00020 1.85808 A28 1.84714 0.00000 0.00026 -0.00002 0.00023 1.84737 A29 1.99836 0.00000 0.00007 -0.00014 -0.00006 1.99830 A30 1.87694 0.00001 -0.00003 0.00007 0.00004 1.87698 A31 1.93437 0.00001 -0.00018 0.00015 -0.00004 1.93433 A32 1.94196 0.00000 0.00003 0.00001 0.00004 1.94200 A33 2.25701 -0.00001 0.00003 -0.00019 -0.00017 2.25684 A34 2.62700 0.00002 0.00065 0.00049 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2.58222 D40 0.03718 0.00001 0.00496 0.00255 0.00752 0.04470 D41 -1.38717 -0.00001 0.00428 0.00225 0.00654 -1.38063 D42 -0.23654 -0.00001 0.00492 0.00396 0.00889 -0.22765 D43 1.88462 0.00001 0.00475 0.00409 0.00884 1.89346 D44 -2.30889 0.00003 0.00444 0.00426 0.00870 -2.30020 D45 -0.62762 0.00000 -0.00550 -0.00407 -0.00956 -0.63719 D46 1.22167 0.00001 0.00078 0.00066 0.00144 1.22311 D47 -0.43288 0.00000 0.00021 0.00036 0.00057 -0.43231 D48 -3.08808 0.00001 0.00100 0.00064 0.00163 -3.08645 D49 1.54056 0.00000 0.00043 0.00033 0.00076 1.54132 D50 -0.96191 0.00001 0.00090 0.00079 0.00168 -0.96023 D51 -2.61646 0.00000 0.00033 0.00049 0.00081 -2.61564 D52 1.18117 -0.00001 0.00054 -0.00061 -0.00007 1.18110 D53 -0.87413 0.00001 0.00022 -0.00025 -0.00003 -0.87416 D54 -2.97743 -0.00001 0.00052 -0.00053 0.00000 -2.97744 D55 -2.99979 -0.00001 0.00028 -0.00069 -0.00041 -3.00020 D56 1.22809 0.00001 -0.00004 -0.00033 -0.00037 1.22773 D57 -0.87521 -0.00002 0.00026 -0.00060 -0.00034 -0.87555 D58 -0.91217 0.00000 0.00013 -0.00049 -0.00036 -0.91253 D59 -2.96748 0.00002 -0.00019 -0.00013 -0.00032 -2.96779 D60 1.21241 0.00000 0.00011 -0.00041 -0.00029 1.21211 D61 0.73611 -0.00002 -0.00184 -0.00096 -0.00279 0.73331 D62 -2.57114 -0.00002 -0.00034 -0.00029 -0.00063 -2.57177 D63 -3.01695 0.00000 -0.00102 -0.00029 -0.00132 -3.01826 D64 -0.04101 0.00000 0.00047 0.00038 0.00085 -0.04016 D65 -0.07759 -0.00001 -0.00103 -0.00083 -0.00186 -0.07945 D66 2.06120 -0.00001 -0.00043 -0.00058 -0.00101 2.06019 D67 -2.09394 0.00000 -0.00112 -0.00065 -0.00177 -2.09571 D68 0.04485 0.00000 -0.00051 -0.00040 -0.00092 0.04393 D69 -1.54041 -0.00001 -0.00031 -0.00114 -0.00145 -1.54186 D70 2.66170 0.00000 -0.00057 -0.00086 -0.00143 2.66026 D71 0.58630 -0.00001 -0.00043 -0.00112 -0.00155 0.58475 D72 1.04843 -0.00001 0.00035 -0.00043 -0.00008 1.04834 D73 3.13589 0.00000 0.00013 -0.00025 -0.00012 3.13577 D74 -1.04939 0.00000 0.00018 -0.00029 -0.00011 -1.04950 D75 -3.11378 -0.00001 0.00034 -0.00036 -0.00002 -3.11380 D76 -1.02632 0.00000 0.00013 -0.00018 -0.00006 -1.02637 D77 1.07159 0.00000 0.00018 -0.00022 -0.00004 1.07155 D78 -1.06884 0.00000 0.00026 -0.00017 0.00009 -1.06875 D79 1.01863 0.00001 0.00004 0.00001 0.00005 1.01868 D80 3.11653 0.00001 0.00009 -0.00003 0.00007 3.11660 D81 1.24855 0.00001 -0.00001 0.00104 0.00103 1.24958 D82 -0.07567 0.00000 0.00150 0.00035 0.00184 -0.07382 D83 2.34947 0.00000 0.00128 0.00051 0.00180 2.35127 D84 -1.97989 0.00002 0.00146 0.00037 0.00184 -1.97805 D85 -3.01918 -0.00001 -0.00022 -0.00043 -0.00066 -3.01984 D86 -0.59404 -0.00001 -0.00044 -0.00027 -0.00070 -0.59475 D87 1.35978 0.00001 -0.00026 -0.00041 -0.00067 1.35912 D88 0.06561 -0.00001 -0.00080 -0.00062 -0.00142 0.06420 D89 -2.35650 -0.00002 -0.00063 -0.00071 -0.00134 -2.35784 D90 1.96656 -0.00001 -0.00078 -0.00060 -0.00138 1.96519 D91 3.07154 0.00000 0.00047 0.00000 0.00047 3.07201 D92 0.64943 -0.00001 0.00064 -0.00009 0.00055 0.64998 D93 -1.31069 0.00000 0.00049 0.00002 0.00051 -1.31018 D94 -0.25153 0.00000 -0.00051 0.00004 -0.00047 -0.25200 D95 -2.64532 -0.00003 -0.00027 -0.00016 -0.00044 -2.64575 D96 1.62810 0.00001 -0.00044 0.00002 -0.00042 1.62768 D97 1.09247 0.00000 0.00095 0.00052 0.00147 1.09394 D98 -2.79691 0.00002 0.00065 0.00062 0.00127 -2.79564 D99 -0.79036 0.00001 0.00072 0.00051 0.00124 -0.78912 D100 -0.06096 0.00000 0.00067 0.00054 0.00120 -0.05975 D101 2.33284 0.00003 0.00037 0.00064 0.00101 2.33386 D102 -1.94378 0.00002 0.00044 0.00053 0.00097 -1.94281 D103 -0.59373 0.00001 -0.00023 -0.00006 -0.00029 -0.59402 D104 1.35704 -0.00002 -0.00032 -0.00011 -0.00044 1.35660 D105 -2.72178 -0.00001 -0.00021 -0.00010 -0.00031 -2.72209 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.006378 0.000006 NO RMS Displacement 0.001262 0.000004 NO Predicted change in Energy=-6.236964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.162242 -0.597294 -0.027154 2 6 0 0.103467 -2.343053 0.415460 3 1 0 1.082793 -2.648914 0.789013 4 1 0 -0.646662 -2.500436 1.192722 5 1 0 -0.154428 -2.933896 -0.465570 6 6 0 -1.468873 -0.070864 -0.591233 7 1 0 -2.177945 -0.121221 0.237018 8 1 0 -1.417069 0.954200 -0.962149 9 1 0 -1.803825 -0.727079 -1.396726 10 6 0 1.327762 -0.383842 -1.388854 11 1 0 1.506144 0.676087 -1.570137 12 1 0 2.266364 -0.881764 -1.156633 13 1 0 0.893207 -0.832183 -2.284847 14 6 0 0.630833 0.362397 1.436531 15 1 0 1.579386 -0.047917 1.784371 16 1 0 -0.124632 0.137023 2.196244 17 6 0 0.745216 1.872499 1.196720 18 1 0 -0.245475 2.288038 0.989185 19 1 0 1.367663 2.067499 0.321273 20 6 0 1.362956 2.573486 2.404956 21 1 0 2.365768 2.187038 2.606520 22 1 0 1.448136 3.648957 2.227588 23 1 0 0.757655 2.426876 3.305083 24 7 0 3.770273 0.090270 0.772933 25 8 0 3.850833 2.394004 -0.085232 26 8 0 3.259098 -2.001762 1.949492 27 16 0 4.654215 1.198844 0.041627 28 16 0 4.329732 -1.322390 1.250624 29 8 0 6.042627 1.291110 0.444529 30 8 0 5.677274 -1.348371 1.779964 31 9 0 4.736409 0.609138 -1.497024 32 9 0 4.457006 -2.150339 -0.174019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801953 0.000000 3 H 2.392214 1.091866 0.000000 4 H 2.400911 1.091604 1.782145 0.000000 5 H 2.398374 1.091705 1.784911 1.783288 0.000000 6 C 1.804397 2.940838 3.881033 3.124315 3.152857 7 H 2.402688 3.189549 4.162492 2.986447 3.535449 8 H 2.403242 3.883519 4.722109 4.143852 4.118027 9 H 2.399582 3.087581 4.099203 3.345006 2.908197 10 C 1.805056 2.931374 3.151771 3.878512 3.090650 11 H 2.410056 3.876249 4.098835 4.728452 4.124263 12 H 2.404989 3.047124 2.882568 4.077412 3.247930 13 H 2.384672 3.193443 3.575621 4.153041 2.970607 14 C 1.811894 2.939415 3.113125 3.144400 3.885895 15 H 2.364685 3.052852 2.828874 3.364549 4.049348 16 H 2.359029 3.061698 3.346583 2.869801 4.064073 17 C 2.817375 4.335099 4.552292 4.589107 5.164688 18 H 3.086149 4.679522 5.116430 4.809559 5.421549 19 H 2.945431 4.589121 4.748103 5.067836 5.286760 20 C 4.172615 5.451308 5.473868 5.590417 6.393249 21 H 4.420890 5.517288 5.323137 5.748562 6.481750 22 H 4.976750 6.402822 6.470406 6.578310 7.290766 23 H 4.539155 5.615167 5.674502 5.541893 6.617220 24 N 3.759092 4.415236 3.837439 5.137830 5.107127 25 O 4.749415 6.060788 5.818709 6.768765 6.676323 26 O 3.933214 3.525299 2.549867 4.009531 4.284105 27 S 4.838250 5.778762 5.302724 6.565744 6.360805 28 S 4.418875 4.427253 3.537707 5.114259 5.064580 29 O 6.194149 6.962874 6.343691 7.725426 7.555293 30 O 5.851954 5.823966 4.876746 6.454787 6.447097 31 F 4.953686 5.816974 5.402757 6.773599 6.126767 32 F 4.569302 4.397491 3.544196 5.295090 4.686607 6 7 8 9 10 6 C 0.000000 7 H 1.091476 0.000000 8 H 1.091339 1.781422 0.000000 9 H 1.091618 1.782176 1.779083 0.000000 10 C 2.924948 3.873295 3.083266 3.150351 0.000000 11 H 3.219769 4.180194 2.998695 3.599283 1.090015 12 H 3.863836 4.719382 4.120226 4.080197 1.087578 13 H 3.004556 4.036985 3.205943 2.841441 1.092086 14 C 2.950984 3.092240 3.209018 3.891255 3.004228 15 H 3.864699 4.064137 4.186449 4.693267 3.200862 16 H 3.101649 2.849798 3.509077 4.059039 3.903035 17 C 3.446103 3.666171 3.190527 4.470053 3.480751 18 H 3.091738 3.178792 2.638079 4.148729 3.907568 19 H 3.667587 4.167604 3.262106 4.562841 2.989180 20 C 4.897855 4.949684 4.657039 5.947690 4.810408 21 H 5.479800 5.620313 5.344636 6.473296 4.863115 22 H 5.503796 5.596881 5.064143 6.546801 5.418175 23 H 5.135894 4.952127 5.010735 6.214147 5.500746 24 N 5.416231 5.976054 5.537635 6.037056 3.296053 25 O 5.884801 6.540364 5.531077 6.590625 3.972625 26 O 5.704152 6.002536 6.251552 6.201224 4.182377 27 S 6.285290 6.961261 6.158563 6.890887 3.951767 28 S 6.211487 6.694779 6.565436 6.706966 4.106037 29 O 7.703922 8.343593 7.598639 8.308437 5.328857 30 O 7.636885 8.098830 7.946743 8.151332 5.467173 31 F 6.307804 7.165795 6.186312 6.676092 3.551983 32 F 6.293991 6.950457 6.690596 6.535954 3.793218 11 12 13 14 15 11 H 0.000000 12 H 1.782082 0.000000 13 H 1.778027 1.777888 0.000000 14 C 3.147162 3.308685 3.917208 0.000000 15 H 3.432532 3.133168 4.200530 1.090460 0.000000 16 H 4.139523 4.242236 4.696332 1.094845 1.762815 17 C 3.109005 3.929137 4.411180 1.533297 2.174666 18 H 3.495238 4.578374 4.663867 2.162435 3.069058 19 H 2.352156 3.419067 3.927483 2.166585 2.580788 20 C 4.407039 5.043789 5.814937 2.522452 2.702539 21 H 4.523979 4.856824 5.933767 2.776362 2.507857 22 H 4.823282 5.714007 6.383622 3.477820 3.725660 23 H 5.233859 5.755885 6.472029 2.787408 3.018676 24 N 3.310505 2.632455 4.298657 3.220326 2.417041 25 O 3.264009 3.793296 4.898382 4.100194 3.823332 26 O 4.757259 3.447887 4.989487 3.572136 2.581900 27 S 3.575110 3.386235 4.866491 4.339701 3.747818 28 S 4.463548 3.201020 4.954752 4.068775 3.077917 29 O 5.001681 4.641688 6.202774 5.579793 4.848576 30 O 5.720134 4.525001 6.298924 5.339592 4.299289 31 F 3.231786 2.905130 4.179507 5.051969 4.600660 32 F 4.318034 2.715461 4.346700 4.852558 4.066469 16 17 18 19 20 16 H 0.000000 17 C 2.183475 0.000000 18 H 2.469506 1.094171 0.000000 19 H 3.077207 1.091729 1.759817 0.000000 20 C 2.862312 1.527357 2.161697 2.144243 0.000000 21 H 3.251612 2.170866 3.073200 2.496569 1.093436 22 H 3.848151 2.170850 2.500812 2.478210 1.093322 23 H 2.692839 2.180065 2.527633 3.066657 1.094584 24 N 4.147081 3.536510 4.582922 3.144195 3.824269 25 O 5.109151 3.400034 4.236194 2.537319 3.524597 26 O 4.010600 4.679334 5.621975 4.773626 4.973500 27 S 5.348571 4.131383 5.107951 3.410892 4.278709 28 S 4.781783 4.801977 5.834043 4.596618 5.031113 29 O 6.514254 5.382042 6.389894 4.740598 5.233267 30 O 6.003482 5.919407 6.994838 5.689349 5.863866 31 F 6.123141 4.978149 5.815420 4.096520 5.519448 32 F 5.642835 5.642654 6.570050 5.251620 6.207961 21 22 23 24 25 21 H 0.000000 22 H 1.767157 0.000000 23 H 1.769616 1.769532 0.000000 24 N 3.119472 4.491391 4.576831 0.000000 25 O 3.081198 3.563285 4.589452 2.459701 0.000000 26 O 4.333101 5.940332 5.263809 2.454015 4.879858 27 S 3.576617 4.589163 5.228899 1.595336 1.445656 28 S 4.244018 5.828580 5.571134 1.592731 3.978120 29 O 4.358461 5.463340 6.115854 2.591035 2.510176 30 O 4.914100 6.561956 6.386011 2.592384 4.562917 31 F 4.994876 5.824601 6.495760 2.520982 2.441956 32 F 5.560352 6.960808 6.836685 2.527578 4.585453 26 27 28 29 30 26 O 0.000000 27 S 3.978716 0.000000 28 S 1.447833 2.814886 0.000000 29 O 4.566832 1.448631 3.227101 0.000000 30 O 2.510624 3.249119 1.448014 2.980559 0.000000 31 F 4.569214 1.649836 3.383158 2.437401 3.931377 32 F 2.442613 3.361908 1.652667 3.839318 2.439315 31 32 31 F 0.000000 32 F 3.072966 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.626580 -0.458897 -0.367601 2 6 0 -2.730870 -2.204022 0.069089 3 1 0 -1.747319 -2.549195 0.394133 4 1 0 -3.448762 -2.337932 0.880444 5 1 0 -3.052601 -2.778917 -0.801431 6 6 0 -4.261330 0.132618 -0.850873 7 1 0 -4.931740 0.103769 0.009961 8 1 0 -4.188096 1.157379 -1.219008 9 1 0 -4.658888 -0.505172 -1.642581 10 6 0 -1.519636 -0.280891 -1.782244 11 1 0 -1.309739 0.772677 -1.966826 12 1 0 -0.590763 -0.815518 -1.597333 13 1 0 -2.012973 -0.706598 -2.658625 14 6 0 -2.052845 0.472795 1.076608 15 1 0 -1.105214 0.024580 1.376943 16 1 0 -2.779490 0.271261 1.870369 17 6 0 -1.892426 1.979009 0.838731 18 1 0 -2.875265 2.433128 0.680571 19 1 0 -1.305199 2.155985 -0.064439 20 6 0 -1.191801 2.648201 2.019462 21 1 0 -0.196036 2.222731 2.171217 22 1 0 -1.074153 3.720806 1.843303 23 1 0 -1.758898 2.518769 2.946695 24 7 0 1.038930 0.086246 0.262973 25 8 0 1.166553 2.390815 -0.587203 26 8 0 0.504664 -1.992538 1.452682 27 16 0 1.928859 1.165274 -0.504375 28 16 0 1.566101 -1.349679 0.706823 29 8 0 3.337321 1.202242 -0.167624 30 8 0 2.935251 -1.430146 1.171258 31 9 0 1.915451 0.582913 -2.047954 32 9 0 1.594005 -2.172557 -0.726146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011682 0.2831912 0.2390735 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6768714027 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.6057429607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.6294003331 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000048 0.000265 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17875443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 4.83D-15 for 2424 1032. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 287. Iteration 1 A^-1*A deviation from orthogonality is 4.92D-13 for 2033 2003. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62405194 A.U. after 8 cycles NFock= 8 Conv=0.90D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.85 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000068678 0.000008735 -0.000005953 2 6 -0.000005108 0.000016415 -0.000002198 3 1 0.000016856 0.000026731 0.000019169 4 1 -0.000014635 0.000000980 -0.000003224 5 1 -0.000015192 -0.000003643 0.000000770 6 6 0.000020975 -0.000010821 0.000010323 7 1 0.000006251 0.000022128 0.000007964 8 1 0.000010263 0.000016008 -0.000014608 9 1 -0.000013542 0.000008565 0.000013672 10 6 -0.000039810 -0.000031829 -0.000107761 11 1 0.000039901 0.000034961 0.000008900 12 1 0.000053691 0.000072789 0.000069207 13 1 -0.000012387 -0.000038661 0.000035678 14 6 0.000040539 0.000049401 0.000005762 15 1 -0.000010907 -0.000108350 -0.000009427 16 1 -0.000010926 -0.000000923 0.000002258 17 6 0.000018305 0.000026087 0.000080787 18 1 0.000008276 -0.000000384 -0.000009963 19 1 -0.000010762 -0.000022235 -0.000045097 20 6 0.000006184 0.000004420 -0.000036487 21 1 0.000011416 -0.000014868 0.000007835 22 1 0.000012077 0.000002373 0.000009616 23 1 0.000004456 -0.000006827 -0.000001129 24 7 -0.000075509 0.000101316 -0.000044879 25 8 0.000062793 -0.000075536 0.000025810 26 8 -0.000049214 0.000007526 0.000012166 27 16 0.000012427 0.000020672 0.000066324 28 16 0.000082417 -0.000032552 0.000051816 29 8 -0.000041023 -0.000009797 -0.000025789 30 8 0.000002412 -0.000038925 -0.000023336 31 9 0.000000058 -0.000018627 -0.000058132 32 9 -0.000041605 -0.000005129 -0.000040076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108350 RMS 0.000036648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087202 RMS 0.000015591 Search for a local minimum. Step number 31 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 DE= -1.70D-06 DEPred=-6.24D-07 R= 2.72D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 9.2771D-01 9.1551D-02 Trust test= 2.72D+00 RLast= 3.05D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00086 0.00187 0.00242 0.00382 Eigenvalues --- 0.00386 0.00486 0.00550 0.00854 0.01177 Eigenvalues --- 0.01439 0.01867 0.02331 0.02714 0.02859 Eigenvalues --- 0.03559 0.03931 0.04032 0.04512 0.04753 Eigenvalues --- 0.04956 0.05107 0.05249 0.05456 0.05504 Eigenvalues --- 0.05566 0.05634 0.06084 0.06135 0.06488 Eigenvalues --- 0.06654 0.06818 0.07057 0.07508 0.08303 Eigenvalues --- 0.08689 0.08903 0.09877 0.10804 0.10895 Eigenvalues --- 0.11370 0.11468 0.12404 0.12734 0.13687 Eigenvalues --- 0.14095 0.14410 0.15713 0.15830 0.15911 Eigenvalues --- 0.16027 0.16058 0.16131 0.16308 0.16606 Eigenvalues --- 0.17747 0.18476 0.19074 0.21516 0.22741 Eigenvalues --- 0.24805 0.25002 0.25123 0.26202 0.29345 Eigenvalues --- 0.29766 0.30108 0.32641 0.34037 0.34083 Eigenvalues --- 0.34289 0.34366 0.34540 0.34623 0.34650 Eigenvalues --- 0.34674 0.34693 0.34701 0.34721 0.34764 Eigenvalues --- 0.35242 0.35909 0.37526 0.42101 0.45651 Eigenvalues --- 0.50560 0.81243 0.94182 0.99031 1.01010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.21053103D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74634 -0.70637 -0.30129 0.21535 0.04596 Iteration 1 RMS(Cart)= 0.00108125 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40520 -0.00001 0.00004 0.00001 0.00004 3.40524 R2 3.40982 -0.00003 0.00003 -0.00011 -0.00008 3.40974 R3 3.41106 0.00003 -0.00002 0.00008 0.00006 3.41112 R4 3.42398 0.00000 -0.00009 0.00005 -0.00004 3.42395 R5 2.06333 0.00001 0.00005 0.00002 0.00007 2.06340 R6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R7 2.06302 0.00001 0.00001 0.00002 0.00003 2.06305 R8 4.81855 -0.00002 -0.00005 -0.00009 -0.00014 4.81841 R9 2.06259 0.00000 -0.00001 0.00000 -0.00001 2.06258 R10 2.06233 0.00001 0.00000 0.00001 0.00001 2.06234 R11 2.06286 0.00000 -0.00002 0.00001 -0.00001 2.06285 R12 2.05983 0.00004 0.00009 -0.00003 0.00006 2.05989 R13 2.05522 0.00000 -0.00001 0.00001 0.00000 2.05523 R14 2.06374 -0.00001 -0.00002 -0.00001 -0.00003 2.06372 R15 5.13148 -0.00003 -0.00122 -0.00114 -0.00236 5.12912 R16 2.06067 0.00001 0.00004 -0.00002 0.00001 2.06068 R17 2.06896 0.00001 -0.00002 0.00003 0.00000 2.06896 R18 2.89751 -0.00001 0.00005 0.00002 0.00007 2.89758 R19 4.56755 -0.00001 0.00172 0.00030 0.00201 4.56956 R20 4.87908 -0.00002 -0.00239 -0.00156 -0.00394 4.87514 R21 2.06768 0.00000 -0.00001 0.00000 0.00000 2.06768 R22 2.06307 0.00003 0.00004 0.00000 0.00003 2.06310 R23 2.88629 -0.00003 0.00003 -0.00010 -0.00006 2.88622 R24 4.79484 0.00001 0.00242 -0.00037 0.00205 4.79688 R25 2.06629 0.00001 0.00000 0.00001 0.00001 2.06630 R26 2.06608 0.00000 0.00001 -0.00001 0.00000 2.06608 R27 2.06846 0.00000 -0.00001 0.00001 0.00000 2.06846 R28 3.01475 -0.00003 -0.00008 -0.00014 -0.00022 3.01453 R29 3.00983 0.00006 -0.00008 -0.00002 -0.00011 3.00972 R30 2.73189 -0.00009 0.00002 -0.00004 -0.00002 2.73187 R31 2.73601 0.00003 -0.00005 0.00002 -0.00002 2.73598 R32 2.73752 -0.00005 -0.00003 0.00000 -0.00003 2.73749 R33 3.11774 0.00006 -0.00004 0.00005 0.00001 3.11774 R34 2.73635 0.00000 -0.00004 0.00002 -0.00002 2.73633 R35 3.12309 0.00001 -0.00015 0.00003 -0.00012 3.12296 A1 1.90705 0.00001 0.00003 0.00001 0.00005 1.90710 A2 1.89750 0.00001 -0.00009 -0.00001 -0.00010 1.89740 A3 1.89986 -0.00002 0.00013 -0.00020 -0.00007 1.89979 A4 1.88953 0.00000 -0.00001 0.00013 0.00012 1.88965 A5 1.90900 0.00001 0.00003 0.00021 0.00024 1.90924 A6 1.96036 0.00000 -0.00009 -0.00014 -0.00023 1.96013 A7 1.90305 -0.00001 0.00001 0.00003 0.00003 1.90308 A8 1.91452 0.00001 0.00013 -0.00003 0.00009 1.91461 A9 1.91114 0.00001 -0.00012 0.00007 -0.00004 1.91110 A10 1.90960 0.00000 -0.00001 0.00001 0.00000 1.90960 A11 1.91386 0.00000 -0.00004 -0.00004 -0.00007 1.91379 A12 1.91162 -0.00001 0.00003 -0.00004 -0.00001 1.91161 A13 2.58704 0.00003 0.00057 0.00021 0.00077 2.58781 A14 1.91407 -0.00001 -0.00002 -0.00004 -0.00006 1.91401 A15 1.91492 -0.00001 -0.00011 0.00009 -0.00003 1.91489 A16 1.90993 0.00001 -0.00001 0.00002 0.00000 1.90993 A17 1.90930 0.00001 0.00004 0.00000 0.00004 1.90934 A18 1.91014 0.00000 0.00009 -0.00004 0.00004 1.91018 A19 1.90542 0.00000 0.00002 -0.00002 0.00000 1.90542 A20 1.92423 0.00002 0.00011 0.00006 0.00017 1.92440 A21 1.91988 -0.00002 -0.00008 -0.00013 -0.00021 1.91967 A22 1.88962 -0.00003 -0.00003 -0.00002 -0.00004 1.88958 A23 1.91715 -0.00002 -0.00016 -0.00005 -0.00020 1.91694 A24 1.90485 0.00003 0.00004 0.00020 0.00024 1.90509 A25 1.90777 0.00001 0.00011 -0.00006 0.00005 1.90782 A26 2.98249 0.00004 0.00060 0.00060 0.00120 2.98369 A27 1.85808 0.00000 -0.00017 -0.00019 -0.00035 1.85773 A28 1.84737 0.00000 0.00015 -0.00001 0.00014 1.84751 A29 1.99830 0.00000 -0.00008 0.00013 0.00004 1.99834 A30 1.87698 0.00000 0.00004 -0.00004 0.00001 1.87699 A31 1.93433 0.00000 0.00002 0.00005 0.00007 1.93440 A32 1.94200 0.00000 0.00004 0.00003 0.00007 1.94208 A33 2.25684 -0.00002 0.00014 -0.00030 -0.00015 2.25668 A34 2.62814 0.00002 0.00051 0.00070 0.00121 2.62936 A35 1.02433 0.00001 0.00000 0.00013 0.00013 1.02446 A36 1.91362 0.00000 -0.00003 0.00000 -0.00003 1.91359 A37 1.92182 -0.00001 -0.00015 0.00015 0.00001 1.92183 A38 1.93741 -0.00001 -0.00006 0.00000 -0.00006 1.93735 A39 1.87161 -0.00001 -0.00004 -0.00004 -0.00008 1.87152 A40 1.91978 0.00001 0.00004 0.00006 0.00010 1.91988 A41 1.89840 0.00002 0.00024 -0.00017 0.00007 1.89847 A42 2.35949 -0.00001 -0.00041 -0.00027 -0.00069 2.35881 A43 1.93323 0.00000 -0.00003 0.00001 -0.00002 1.93320 A44 1.93332 0.00002 0.00007 0.00004 0.00012 1.93344 A45 1.94485 -0.00002 -0.00010 -0.00003 -0.00012 1.94473 A46 1.88190 0.00000 0.00004 0.00000 0.00003 1.88193 A47 1.88413 0.00000 0.00001 -0.00003 -0.00002 1.88412 A48 1.88414 0.00000 0.00000 0.00001 0.00001 1.88416 A49 2.39468 0.00004 0.00053 0.00041 0.00095 2.39562 A50 1.71346 0.00000 -0.00061 -0.00036 -0.00096 1.71250 A51 2.16419 -0.00004 0.00025 0.00000 0.00025 2.16444 A52 2.00801 0.00001 -0.00053 -0.00016 -0.00069 2.00732 A53 1.16766 -0.00002 -0.00015 -0.00023 -0.00038 1.16728 A54 2.13004 -0.00001 0.00123 0.00034 0.00157 2.13161 A55 1.66606 0.00001 0.00094 0.00034 0.00127 1.66733 A56 1.88262 -0.00002 -0.00010 -0.00003 -0.00013 1.88249 A57 2.03511 0.00002 0.00016 -0.00021 -0.00006 2.03505 A58 1.77904 0.00002 0.00008 0.00001 0.00009 1.77913 A59 2.09945 -0.00001 -0.00008 0.00015 0.00006 2.09951 A60 1.81455 -0.00001 -0.00007 0.00014 0.00007 1.81462 A61 1.80740 0.00000 0.00003 -0.00003 0.00000 1.80740 A62 1.87676 -0.00002 -0.00026 -0.00009 -0.00035 1.87640 A63 2.04029 0.00003 0.00000 0.00006 0.00006 2.04035 A64 1.78529 -0.00001 0.00020 -0.00008 0.00013 1.78542 A65 2.09820 0.00001 0.00016 0.00008 0.00024 2.09843 A66 1.81107 0.00001 0.00003 0.00005 0.00008 1.81116 A67 1.80747 -0.00001 -0.00009 -0.00004 -0.00014 1.80733 A68 1.58656 0.00000 0.00004 -0.00006 -0.00001 1.58655 D1 -3.10746 0.00000 0.00197 0.00053 0.00251 -3.10496 D2 -1.01661 0.00000 0.00204 0.00054 0.00258 -1.01403 D3 1.08170 0.00000 0.00208 0.00052 0.00260 1.08430 D4 1.11685 0.00000 0.00202 0.00037 0.00239 1.11925 D5 -3.07548 0.00000 0.00209 0.00038 0.00247 -3.07301 D6 -0.97717 0.00000 0.00212 0.00036 0.00248 -0.97468 D7 -1.02371 0.00000 0.00210 0.00068 0.00278 -1.02093 D8 1.06715 0.00001 0.00217 0.00069 0.00286 1.07000 D9 -3.11773 0.00000 0.00221 0.00067 0.00287 -3.11486 D10 1.14973 0.00000 -0.00040 0.00079 0.00039 1.15011 D11 -3.03593 0.00000 -0.00044 0.00081 0.00038 -3.03555 D12 -0.94574 0.00000 -0.00049 0.00085 0.00037 -0.94537 D13 -3.06959 0.00001 -0.00050 0.00085 0.00036 -3.06924 D14 -0.97206 0.00001 -0.00053 0.00088 0.00035 -0.97171 D15 1.11813 0.00001 -0.00058 0.00092 0.00034 1.11847 D16 -0.92836 0.00002 -0.00059 0.00089 0.00030 -0.92806 D17 1.16917 0.00001 -0.00063 0.00092 0.00029 1.16946 D18 -3.02383 0.00002 -0.00068 0.00096 0.00028 -3.02355 D19 -2.98138 0.00002 -0.00086 -0.00033 -0.00118 -2.98256 D20 -0.86450 0.00000 -0.00103 -0.00044 -0.00146 -0.86596 D21 1.21916 -0.00001 -0.00095 -0.00060 -0.00155 1.21761 D22 1.23187 0.00001 -0.00084 -0.00041 -0.00125 1.23062 D23 -2.93444 -0.00001 -0.00101 -0.00052 -0.00153 -2.93597 D24 -0.85078 -0.00002 -0.00093 -0.00068 -0.00161 -0.85239 D25 -0.87778 0.00000 -0.00081 -0.00068 -0.00149 -0.87927 D26 1.23909 -0.00002 -0.00098 -0.00079 -0.00176 1.23733 D27 -2.96043 -0.00003 -0.00091 -0.00095 -0.00185 -2.96228 D28 0.97927 0.00000 0.00002 -0.00032 -0.00029 0.97897 D29 -1.01463 0.00000 -0.00002 -0.00019 -0.00021 -1.01484 D30 3.12294 0.00000 -0.00013 -0.00030 -0.00043 3.12251 D31 3.06180 0.00000 0.00015 -0.00029 -0.00014 3.06167 D32 1.06791 0.00000 0.00011 -0.00016 -0.00005 1.06786 D33 -1.07770 0.00000 0.00000 -0.00028 -0.00028 -1.07798 D34 -1.12297 0.00000 0.00010 -0.00008 0.00003 -1.12294 D35 -3.11686 0.00000 0.00006 0.00006 0.00011 -3.11675 D36 1.02071 0.00000 -0.00005 -0.00006 -0.00011 1.02060 D37 0.48989 0.00000 -0.00536 -0.00145 -0.00681 0.48308 D38 -1.60401 0.00000 -0.00551 -0.00143 -0.00694 -1.61094 D39 2.58222 0.00001 -0.00551 -0.00137 -0.00688 2.57534 D40 0.04470 0.00001 0.00462 0.00137 0.00599 0.05069 D41 -1.38063 0.00000 0.00415 0.00127 0.00543 -1.37520 D42 -0.22765 0.00000 0.00571 0.00334 0.00905 -0.21860 D43 1.89346 0.00000 0.00570 0.00330 0.00900 1.90246 D44 -2.30020 0.00003 0.00572 0.00348 0.00920 -2.29100 D45 -0.63719 0.00001 -0.00558 -0.00319 -0.00877 -0.64596 D46 1.22311 0.00001 0.00103 0.00092 0.00196 1.22507 D47 -0.43231 0.00000 0.00028 0.00048 0.00077 -0.43154 D48 -3.08645 0.00001 0.00115 0.00081 0.00196 -3.08449 D49 1.54132 0.00000 0.00040 0.00037 0.00076 1.54208 D50 -0.96023 0.00001 0.00124 0.00086 0.00209 -0.95813 D51 -2.61564 0.00000 0.00049 0.00042 0.00090 -2.61474 D52 1.18110 -0.00001 -0.00004 0.00051 0.00047 1.18157 D53 -0.87416 0.00001 0.00012 0.00047 0.00059 -0.87357 D54 -2.97744 0.00000 -0.00004 0.00058 0.00054 -2.97690 D55 -3.00020 -0.00001 -0.00030 0.00040 0.00010 -3.00010 D56 1.22773 0.00001 -0.00014 0.00036 0.00021 1.22794 D57 -0.87555 0.00000 -0.00031 0.00047 0.00016 -0.87539 D58 -0.91253 0.00000 -0.00021 0.00041 0.00020 -0.91233 D59 -2.96779 0.00001 -0.00005 0.00037 0.00032 -2.96748 D60 1.21211 0.00000 -0.00021 0.00048 0.00027 1.21238 D61 0.73331 -0.00002 -0.00151 -0.00114 -0.00265 0.73066 D62 -2.57177 -0.00003 -0.00017 -0.00077 -0.00094 -2.57271 D63 -3.01826 0.00001 -0.00084 -0.00018 -0.00102 -3.01929 D64 -0.04016 0.00000 0.00051 0.00018 0.00069 -0.03948 D65 -0.07945 -0.00001 -0.00113 -0.00071 -0.00184 -0.08129 D66 2.06019 -0.00002 -0.00017 -0.00045 -0.00063 2.05956 D67 -2.09571 0.00001 -0.00150 -0.00045 -0.00196 -2.09766 D68 0.04393 0.00000 -0.00055 -0.00019 -0.00074 0.04319 D69 -1.54186 -0.00001 -0.00119 -0.00067 -0.00186 -1.54372 D70 2.66026 0.00001 -0.00104 -0.00074 -0.00178 2.65848 D71 0.58475 -0.00001 -0.00120 -0.00068 -0.00189 0.58286 D72 1.04834 -0.00001 -0.00018 -0.00011 -0.00029 1.04805 D73 3.13577 0.00000 -0.00011 -0.00008 -0.00019 3.13558 D74 -1.04950 0.00000 -0.00012 -0.00006 -0.00018 -1.04967 D75 -3.11380 -0.00001 -0.00023 -0.00007 -0.00030 -3.11410 D76 -1.02637 0.00000 -0.00016 -0.00004 -0.00020 -1.02657 D77 1.07155 0.00000 -0.00017 -0.00002 -0.00018 1.07136 D78 -1.06875 0.00000 -0.00012 -0.00019 -0.00031 -1.06906 D79 1.01868 0.00001 -0.00004 -0.00016 -0.00020 1.01847 D80 3.11660 0.00001 -0.00005 -0.00014 -0.00019 3.11641 D81 1.24958 0.00001 0.00153 0.00008 0.00162 1.25120 D82 -0.07382 0.00001 0.00121 0.00035 0.00156 -0.07226 D83 2.35127 0.00000 0.00114 0.00032 0.00146 2.35272 D84 -1.97805 0.00001 0.00129 0.00020 0.00149 -1.97656 D85 -3.01984 0.00001 -0.00035 -0.00008 -0.00043 -3.02027 D86 -0.59475 0.00000 -0.00043 -0.00011 -0.00054 -0.59529 D87 1.35912 0.00002 -0.00027 -0.00023 -0.00050 1.35862 D88 0.06420 0.00000 -0.00085 -0.00031 -0.00115 0.06305 D89 -2.35784 -0.00001 -0.00079 -0.00039 -0.00118 -2.35902 D90 1.96519 0.00000 -0.00082 -0.00031 -0.00113 1.96406 D91 3.07201 0.00000 0.00031 0.00005 0.00036 3.07237 D92 0.64998 -0.00001 0.00036 -0.00003 0.00033 0.65031 D93 -1.31018 0.00000 0.00034 0.00004 0.00038 -1.30980 D94 -0.25200 -0.00001 -0.00087 -0.00006 -0.00093 -0.25293 D95 -2.64575 -0.00001 -0.00091 0.00016 -0.00075 -2.64651 D96 1.62768 0.00000 -0.00085 0.00000 -0.00085 1.62683 D97 1.09394 -0.00001 0.00094 0.00014 0.00108 1.09502 D98 -2.79564 0.00001 0.00080 0.00021 0.00101 -2.79462 D99 -0.78912 0.00001 0.00079 0.00024 0.00103 -0.78809 D100 -0.05975 0.00000 0.00073 0.00026 0.00098 -0.05877 D101 2.33386 0.00002 0.00059 0.00033 0.00091 2.33477 D102 -1.94281 0.00002 0.00058 0.00035 0.00093 -1.94188 D103 -0.59402 0.00001 -0.00053 -0.00011 -0.00065 -0.59467 D104 1.35660 -0.00001 -0.00073 -0.00022 -0.00096 1.35564 D105 -2.72209 -0.00001 -0.00059 -0.00012 -0.00071 -2.72280 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005168 0.000006 NO RMS Displacement 0.001085 0.000004 NO Predicted change in Energy=-4.098078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.161511 -0.597492 -0.027147 2 6 0 0.102654 -2.343263 0.415499 3 1 0 1.081228 -2.648542 0.791605 4 1 0 -0.649397 -2.501130 1.190803 5 1 0 -0.152546 -2.934328 -0.466185 6 6 0 -1.469457 -0.070986 -0.591446 7 1 0 -2.178509 -0.120943 0.236840 8 1 0 -1.417434 0.953946 -0.962715 9 1 0 -1.804497 -0.727413 -1.396725 10 6 0 1.327410 -0.384235 -1.388597 11 1 0 1.505096 0.675673 -1.570869 12 1 0 2.266350 -0.880997 -1.155259 13 1 0 0.893716 -0.834051 -2.284252 14 6 0 0.630384 0.362060 1.436515 15 1 0 1.578791 -0.048823 1.784103 16 1 0 -0.125056 0.136979 2.196342 17 6 0 0.745487 1.872141 1.196690 18 1 0 -0.245067 2.288182 0.989526 19 1 0 1.367634 2.066834 0.320939 20 6 0 1.364117 2.572665 2.404697 21 1 0 2.366679 2.185407 2.605972 22 1 0 1.450060 3.648089 2.227423 23 1 0 0.758931 2.426401 3.304956 24 7 0 3.771032 0.091684 0.773370 25 8 0 3.851802 2.395197 -0.084731 26 8 0 3.258484 -1.999919 1.949315 27 16 0 4.655019 1.199912 0.041853 28 16 0 4.329711 -1.321390 1.250563 29 8 0 6.043506 1.291830 0.444524 30 8 0 5.677315 -1.348407 1.779662 31 9 0 4.736811 0.610200 -1.496822 32 9 0 4.456382 -2.149139 -0.174175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801976 0.000000 3 H 2.392288 1.091905 0.000000 4 H 2.401002 1.091604 1.782176 0.000000 5 H 2.398372 1.091719 1.784910 1.783292 0.000000 6 C 1.804356 2.940870 3.881059 3.123221 3.154152 7 H 2.402600 3.189723 4.162020 2.985552 3.537500 8 H 2.403189 3.883521 4.722168 4.143076 4.118878 9 H 2.399545 3.087452 4.099626 3.342998 2.909523 10 C 1.805089 2.931310 3.152931 3.878442 3.089350 11 H 2.410238 3.876400 4.100165 4.728715 4.123131 12 H 2.404862 3.047472 2.884270 4.078041 3.246852 13 H 2.384661 3.192516 3.576092 4.151669 2.968366 14 C 1.811874 2.939345 3.111736 3.145803 3.885797 15 H 2.364391 3.052297 2.826865 3.366101 4.048143 16 H 2.359125 3.061839 3.344777 2.871526 4.064816 17 C 2.817426 4.335104 4.551197 4.590341 5.164664 18 H 3.086429 4.679819 5.115611 4.810562 5.422385 19 H 2.945255 4.588908 4.747455 5.068666 5.286032 20 C 4.172531 5.451105 5.472029 5.592063 6.392902 21 H 4.420476 5.516597 5.320844 5.750048 6.480458 22 H 4.976786 6.402724 6.468785 6.579908 7.290547 23 H 4.539135 5.615101 5.672377 5.543789 6.617379 24 N 3.760908 4.417470 3.839821 5.141705 5.107613 25 O 4.751605 6.062949 5.820941 6.772134 6.677136 26 O 3.932486 3.525584 2.549795 4.012242 4.282860 27 S 4.840148 5.780807 5.305159 6.569218 6.361032 28 S 4.419328 4.428269 3.539014 5.117311 5.063538 29 O 6.195955 6.964801 6.345959 7.729063 7.555187 30 O 5.852565 5.824733 4.877563 6.457771 6.445638 31 F 4.954981 5.818533 5.405515 6.776056 6.126312 32 F 4.568932 4.397766 3.545956 5.296795 4.684443 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091345 1.781448 0.000000 9 H 1.091615 1.782197 1.779087 0.000000 10 C 2.925071 3.873350 3.083224 3.150664 0.000000 11 H 3.219431 4.179875 2.998077 3.598942 1.090046 12 H 3.863970 4.719365 4.119995 4.080894 1.087579 13 H 3.005403 4.037697 3.206993 2.842434 1.092072 14 C 2.951184 3.092312 3.209391 3.891381 3.004008 15 H 3.864653 4.064054 4.186636 4.693058 3.200269 16 H 3.102004 2.850061 3.509604 4.059289 3.902962 17 C 3.446614 3.666531 3.191291 4.470560 3.480456 18 H 3.092616 3.179405 2.639294 4.149678 3.907681 19 H 3.667671 4.167562 3.262344 4.562960 2.988624 20 C 4.898459 4.950286 4.657976 5.948230 4.809749 21 H 5.480030 5.620567 5.345235 6.473393 4.862070 22 H 5.504645 5.597726 5.065363 6.547641 5.417590 23 H 5.136595 4.952864 5.011757 6.214782 5.500208 24 N 5.417741 5.977468 5.538742 6.038772 3.297255 25 O 5.886817 6.542097 5.532893 6.592856 3.974653 26 O 5.703480 6.002002 6.250556 6.200729 4.181045 27 S 6.286927 6.962743 6.159898 6.892709 3.953314 28 S 6.211832 6.695195 6.565472 6.707418 4.105756 29 O 7.705524 8.345094 7.600007 8.310156 5.330205 30 O 7.637428 8.099441 7.947132 8.151845 5.467098 31 F 6.308842 7.166716 6.186935 6.677421 3.553115 32 F 6.293521 6.950130 6.689742 6.535637 3.792120 11 12 13 14 15 11 H 0.000000 12 H 1.781983 0.000000 13 H 1.778191 1.777907 0.000000 14 C 3.147671 3.307397 3.917159 0.000000 15 H 3.433099 3.131310 4.199693 1.090467 0.000000 16 H 4.139984 4.241265 4.696437 1.094846 1.762827 17 C 3.109329 3.927399 4.411621 1.533332 2.174753 18 H 3.495552 4.577228 4.665060 2.162443 3.069105 19 H 2.352268 3.417099 3.927690 2.166633 2.580976 20 C 4.407220 5.041339 5.814914 2.522402 2.702484 21 H 4.524117 4.853840 5.933046 2.776138 2.507592 22 H 4.823413 5.711523 6.383910 3.477842 3.725622 23 H 5.234070 5.753670 6.472091 2.787310 3.018592 24 N 3.312246 2.632449 4.299417 3.221263 2.418107 25 O 3.266864 3.793829 4.900633 4.101874 3.825226 26 O 4.756560 3.445968 4.987431 3.570549 2.579814 27 S 3.577390 3.386591 4.867768 4.341056 3.749394 28 S 4.463988 3.199903 4.953632 4.068612 3.077605 29 O 5.003861 4.641916 6.203702 5.581255 4.850309 30 O 5.721046 4.524037 6.297839 5.339940 4.299632 31 F 3.233227 2.905772 4.180345 5.052602 4.601290 32 F 4.317454 2.714213 4.344476 4.851671 4.065306 16 17 18 19 20 16 H 0.000000 17 C 2.183560 0.000000 18 H 2.469511 1.094169 0.000000 19 H 3.077271 1.091747 1.759775 0.000000 20 C 2.862449 1.527324 2.161739 2.144277 0.000000 21 H 3.251553 2.170824 3.073220 2.496703 1.093440 22 H 3.848356 2.170904 2.501038 2.478274 1.093321 23 H 2.692937 2.179948 2.527516 3.066621 1.094582 24 N 4.148060 3.535979 4.582617 3.143602 3.822268 25 O 5.110601 3.400709 4.236723 2.538401 3.523822 26 O 4.009451 4.677012 5.619953 4.771310 4.970364 27 S 5.349838 4.131583 5.108156 3.411208 4.277560 28 S 4.781870 4.800854 5.833159 4.595450 5.028960 29 O 6.515650 5.382519 6.390297 4.741274 5.232542 30 O 6.003957 5.919012 6.994548 5.689032 5.862520 31 F 6.123818 4.977768 5.815210 4.096022 5.517988 32 F 5.642275 5.640985 6.568687 5.249756 6.205491 21 22 23 24 25 21 H 0.000000 22 H 1.767181 0.000000 23 H 1.769607 1.769536 0.000000 24 N 3.116779 4.488786 4.575214 0.000000 25 O 3.080501 3.561483 4.588769 2.459478 0.000000 26 O 4.329373 5.936980 5.260972 2.453641 4.879181 27 S 3.575249 4.587162 5.227965 1.595218 1.445644 28 S 4.241256 5.826008 5.569285 1.592675 3.977992 29 O 4.357682 5.461724 6.115231 2.590873 2.510198 30 O 4.912325 6.560118 6.384840 2.592373 4.563225 31 F 4.993168 5.822500 6.494551 2.520984 2.442019 32 F 5.557371 6.957981 6.834549 2.527615 4.585249 26 27 28 29 30 26 O 0.000000 27 S 3.978397 0.000000 28 S 1.447820 2.814919 0.000000 29 O 4.566875 1.448616 3.227338 0.000000 30 O 2.510775 3.249461 1.448003 2.981197 0.000000 31 F 4.568811 1.649839 3.383030 2.437394 3.931416 32 F 2.442629 3.361885 1.652602 3.839533 2.439124 31 32 31 F 0.000000 32 F 3.072782 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627735 -0.457607 -0.367532 2 6 0 -2.733344 -2.202690 0.069101 3 1 0 -1.750638 -2.547993 0.396685 4 1 0 -3.453337 -2.336526 0.878605 5 1 0 -3.052864 -2.777628 -0.802222 6 6 0 -4.261936 0.135179 -0.850949 7 1 0 -4.932304 0.107160 0.009940 8 1 0 -4.187782 1.159768 -1.219393 9 1 0 -4.660063 -0.502494 -1.642461 10 6 0 -1.520325 -0.280528 -1.781969 11 1 0 -1.310421 0.772911 -1.967456 12 1 0 -0.591393 -0.814694 -1.596012 13 1 0 -2.013176 -0.707343 -2.658068 14 6 0 -2.053013 0.473445 1.076672 15 1 0 -1.105874 0.023973 1.376706 16 1 0 -2.779736 0.272680 1.870558 17 6 0 -1.890805 1.979508 0.838824 18 1 0 -2.873150 2.434834 0.681086 19 1 0 -1.303804 2.155819 -0.064645 20 6 0 -1.188804 2.647637 2.019297 21 1 0 -0.193634 2.220648 2.170718 22 1 0 -1.069630 3.720090 1.843249 23 1 0 -1.755830 2.518901 2.946669 24 7 0 1.039755 0.086423 0.263324 25 8 0 1.169208 2.390718 -0.586677 26 8 0 0.502653 -1.991555 1.452391 27 16 0 1.930455 1.164509 -0.504208 28 16 0 1.565091 -1.350284 0.706617 29 8 0 3.339002 1.200100 -0.167734 30 8 0 2.934207 -1.432792 1.170757 31 9 0 1.916179 0.582252 -2.047821 32 9 0 1.591762 -2.172879 -0.726462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012825 0.2831238 0.2390342 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6458092261 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.5746848711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.5983414192 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000012 0.000332 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17890092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2442 744. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 456. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-13 for 2035 2005. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62405375 A.U. after 8 cycles NFock= 8 Conv=0.78D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000043339 0.000004964 -0.000012369 2 6 0.000004080 0.000009263 -0.000000048 3 1 -0.000000656 0.000043156 -0.000002979 4 1 -0.000010365 0.000006533 0.000002948 5 1 -0.000019179 -0.000004022 0.000008379 6 6 0.000035695 -0.000005299 0.000009856 7 1 -0.000000835 0.000022650 0.000006569 8 1 0.000004049 0.000013548 -0.000011621 9 1 -0.000016288 0.000005217 0.000012198 10 6 -0.000032904 -0.000023027 -0.000078097 11 1 0.000024944 0.000022158 0.000011859 12 1 0.000054613 0.000060343 0.000057749 13 1 -0.000009460 -0.000028322 0.000022480 14 6 0.000036697 0.000056955 -0.000014590 15 1 -0.000003228 -0.000088606 0.000009000 16 1 -0.000008728 -0.000000625 0.000000664 17 6 0.000023051 0.000005406 0.000056467 18 1 0.000004127 0.000000753 -0.000008530 19 1 -0.000008875 -0.000026077 -0.000034470 20 6 -0.000000285 0.000001262 -0.000016058 21 1 0.000010493 -0.000008345 0.000005252 22 1 0.000013598 0.000000132 0.000005145 23 1 0.000007666 -0.000000636 0.000005850 24 7 -0.000113337 0.000080188 -0.000058812 25 8 0.000067215 -0.000050573 0.000003439 26 8 -0.000017315 -0.000051540 0.000038206 27 16 0.000010956 0.000034126 0.000069087 28 16 0.000061378 -0.000009298 0.000056174 29 8 -0.000017702 -0.000005862 -0.000025249 30 8 -0.000003770 -0.000029271 -0.000003546 31 9 -0.000004078 -0.000014972 -0.000057770 32 9 -0.000048218 -0.000020178 -0.000057184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113337 RMS 0.000033203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084087 RMS 0.000014511 Search for a local minimum. Step number 32 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 DE= -1.82D-06 DEPred=-4.10D-07 R= 4.44D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 9.2771D-01 8.0771D-02 Trust test= 4.44D+00 RLast= 2.69D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00092 0.00184 0.00230 0.00334 Eigenvalues --- 0.00384 0.00468 0.00577 0.00857 0.01162 Eigenvalues --- 0.01422 0.01885 0.02357 0.02669 0.02848 Eigenvalues --- 0.03560 0.03892 0.04037 0.04515 0.04750 Eigenvalues --- 0.04954 0.05224 0.05390 0.05476 0.05508 Eigenvalues --- 0.05609 0.05703 0.06059 0.06129 0.06520 Eigenvalues --- 0.06685 0.06742 0.07068 0.07575 0.08332 Eigenvalues --- 0.08705 0.08861 0.09880 0.10815 0.10839 Eigenvalues --- 0.11420 0.11486 0.12244 0.12445 0.13695 Eigenvalues --- 0.14027 0.14294 0.15706 0.15859 0.15947 Eigenvalues --- 0.16016 0.16057 0.16081 0.16346 0.16606 Eigenvalues --- 0.17558 0.18458 0.19069 0.21340 0.22535 Eigenvalues --- 0.24840 0.24954 0.25125 0.26119 0.29459 Eigenvalues --- 0.29717 0.30079 0.32660 0.34069 0.34090 Eigenvalues --- 0.34287 0.34373 0.34536 0.34625 0.34650 Eigenvalues --- 0.34674 0.34695 0.34703 0.34724 0.34765 Eigenvalues --- 0.35242 0.36052 0.37012 0.41895 0.45619 Eigenvalues --- 0.50774 0.81257 0.92817 0.99123 1.00753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.11206108D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83656 -0.51276 -0.69632 0.33534 0.03718 Iteration 1 RMS(Cart)= 0.00111654 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40524 -0.00001 0.00000 0.00000 0.00000 3.40524 R2 3.40974 -0.00003 -0.00015 -0.00005 -0.00019 3.40954 R3 3.41112 0.00001 0.00014 -0.00003 0.00012 3.41124 R4 3.42395 -0.00001 -0.00008 0.00001 -0.00007 3.42388 R5 2.06340 0.00000 0.00009 -0.00003 0.00007 2.06347 R6 2.06283 0.00000 0.00001 0.00000 0.00001 2.06284 R7 2.06305 0.00000 0.00003 -0.00001 0.00002 2.06307 R8 4.81841 -0.00001 -0.00044 0.00088 0.00044 4.81885 R9 2.06258 0.00000 -0.00001 0.00002 0.00000 2.06258 R10 2.06234 0.00001 0.00004 -0.00001 0.00003 2.06237 R11 2.06285 0.00000 -0.00001 0.00001 0.00000 2.06285 R12 2.05989 0.00002 0.00013 -0.00005 0.00008 2.05997 R13 2.05523 0.00000 0.00002 0.00000 0.00002 2.05525 R14 2.06372 0.00000 -0.00004 0.00001 -0.00003 2.06369 R15 5.12912 -0.00004 -0.00241 -0.00059 -0.00300 5.12612 R16 2.06068 0.00001 0.00004 0.00000 0.00004 2.06072 R17 2.06896 0.00001 0.00002 0.00000 0.00002 2.06898 R18 2.89758 -0.00002 0.00000 -0.00005 -0.00005 2.89752 R19 4.56956 -0.00002 0.00132 0.00050 0.00182 4.57138 R20 4.87514 0.00000 -0.00308 -0.00089 -0.00396 4.87118 R21 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 R22 2.06310 0.00002 0.00007 -0.00002 0.00006 2.06316 R23 2.88622 -0.00001 -0.00011 0.00004 -0.00007 2.88616 R24 4.79688 0.00001 0.00133 0.00013 0.00146 4.79835 R25 2.06630 0.00000 0.00002 0.00000 0.00002 2.06632 R26 2.06608 0.00000 0.00000 -0.00001 -0.00001 2.06607 R27 2.06846 0.00000 0.00000 0.00002 0.00002 2.06848 R28 3.01453 0.00001 -0.00018 0.00008 -0.00010 3.01443 R29 3.00972 0.00008 0.00002 0.00009 0.00011 3.00983 R30 2.73187 -0.00007 -0.00008 -0.00004 -0.00011 2.73176 R31 2.73598 0.00004 0.00000 0.00000 0.00001 2.73599 R32 2.73749 -0.00003 -0.00006 0.00001 -0.00005 2.73744 R33 3.11774 0.00005 0.00009 0.00008 0.00017 3.11791 R34 2.73633 0.00000 -0.00001 0.00000 -0.00001 2.73631 R35 3.12296 0.00003 -0.00011 0.00008 -0.00002 3.12294 A1 1.90710 0.00001 0.00008 0.00010 0.00018 1.90728 A2 1.89740 0.00001 -0.00007 0.00007 0.00000 1.89740 A3 1.89979 -0.00002 -0.00020 -0.00021 -0.00041 1.89938 A4 1.88965 -0.00001 0.00012 -0.00001 0.00011 1.88975 A5 1.90924 0.00001 0.00019 0.00005 0.00023 1.90947 A6 1.96013 0.00000 -0.00011 0.00000 -0.00011 1.96002 A7 1.90308 -0.00001 0.00003 -0.00014 -0.00011 1.90297 A8 1.91461 0.00000 0.00010 -0.00005 0.00005 1.91466 A9 1.91110 0.00001 0.00000 0.00015 0.00015 1.91125 A10 1.90960 0.00000 0.00002 0.00000 0.00002 1.90962 A11 1.91379 0.00000 -0.00007 0.00003 -0.00004 1.91375 A12 1.91161 -0.00001 -0.00008 0.00000 -0.00008 1.91153 A13 2.58781 0.00003 0.00055 0.00035 0.00090 2.58871 A14 1.91401 0.00000 -0.00009 0.00005 -0.00004 1.91397 A15 1.91489 0.00000 -0.00007 0.00004 -0.00004 1.91486 A16 1.90993 0.00001 0.00007 0.00000 0.00007 1.91000 A17 1.90934 0.00000 0.00006 -0.00004 0.00001 1.90936 A18 1.91018 -0.00001 0.00003 -0.00003 0.00000 1.91018 A19 1.90542 0.00000 0.00001 -0.00001 0.00000 1.90542 A20 1.92440 0.00001 0.00029 -0.00012 0.00017 1.92457 A21 1.91967 -0.00001 -0.00017 -0.00002 -0.00020 1.91947 A22 1.88958 -0.00001 -0.00027 0.00010 -0.00017 1.88941 A23 1.91694 -0.00001 -0.00030 0.00002 -0.00028 1.91667 A24 1.90509 0.00002 0.00047 0.00002 0.00049 1.90557 A25 1.90782 0.00000 -0.00003 0.00002 -0.00001 1.90781 A26 2.98369 0.00003 0.00094 0.00020 0.00114 2.98483 A27 1.85773 0.00000 -0.00028 -0.00010 -0.00038 1.85735 A28 1.84751 0.00000 0.00001 -0.00003 -0.00002 1.84749 A29 1.99834 -0.00001 -0.00001 0.00010 0.00009 1.99843 A30 1.87699 0.00000 0.00004 -0.00006 -0.00002 1.87697 A31 1.93440 0.00001 0.00019 0.00005 0.00025 1.93465 A32 1.94208 0.00000 0.00004 0.00002 0.00005 1.94213 A33 2.25668 -0.00003 -0.00027 -0.00049 -0.00077 2.25591 A34 2.62936 0.00001 0.00100 0.00074 0.00173 2.63109 A35 1.02446 0.00003 0.00015 0.00012 0.00027 1.02473 A36 1.91359 0.00000 -0.00005 -0.00008 -0.00012 1.91347 A37 1.92183 -0.00001 -0.00023 0.00008 -0.00015 1.92168 A38 1.93735 0.00000 -0.00005 0.00003 -0.00001 1.93734 A39 1.87152 -0.00001 -0.00016 -0.00003 -0.00019 1.87133 A40 1.91988 0.00000 0.00013 0.00001 0.00013 1.92001 A41 1.89847 0.00002 0.00036 -0.00001 0.00034 1.89881 A42 2.35881 0.00001 -0.00040 0.00047 0.00007 2.35887 A43 1.93320 0.00000 -0.00001 0.00000 0.00000 1.93320 A44 1.93344 0.00001 0.00020 -0.00004 0.00016 1.93360 A45 1.94473 0.00000 -0.00023 0.00012 -0.00010 1.94463 A46 1.88193 0.00000 0.00010 -0.00008 0.00002 1.88195 A47 1.88412 0.00000 -0.00006 0.00000 -0.00006 1.88405 A48 1.88416 0.00000 0.00000 -0.00001 -0.00001 1.88414 A49 2.39562 0.00004 0.00079 0.00060 0.00139 2.39701 A50 1.71250 -0.00001 -0.00073 -0.00037 -0.00111 1.71139 A51 2.16444 -0.00002 0.00010 -0.00020 -0.00011 2.16434 A52 2.00732 -0.00001 -0.00060 -0.00060 -0.00120 2.00612 A53 1.16728 -0.00002 -0.00032 -0.00045 -0.00077 1.16651 A54 2.13161 -0.00002 0.00104 -0.00007 0.00098 2.13259 A55 1.66733 -0.00001 0.00094 0.00017 0.00111 1.66845 A56 1.88249 -0.00001 -0.00008 0.00007 -0.00001 1.88248 A57 2.03505 0.00002 -0.00001 0.00007 0.00006 2.03511 A58 1.77913 0.00001 0.00007 0.00006 0.00014 1.77926 A59 2.09951 -0.00001 0.00006 -0.00009 -0.00003 2.09948 A60 1.81462 -0.00001 0.00003 -0.00013 -0.00010 1.81452 A61 1.80740 0.00000 -0.00005 0.00000 -0.00005 1.80735 A62 1.87640 -0.00001 -0.00029 0.00010 -0.00019 1.87622 A63 2.04035 0.00002 0.00015 0.00000 0.00015 2.04051 A64 1.78542 -0.00002 -0.00001 -0.00003 -0.00004 1.78538 A65 2.09843 -0.00001 0.00022 -0.00011 0.00011 2.09854 A66 1.81116 0.00001 0.00009 -0.00005 0.00004 1.81119 A67 1.80733 0.00000 -0.00019 0.00008 -0.00010 1.80723 A68 1.58655 0.00000 0.00011 0.00001 0.00013 1.58668 D1 -3.10496 0.00000 0.00170 0.00052 0.00221 -3.10274 D2 -1.01403 0.00000 0.00180 0.00041 0.00221 -1.01182 D3 1.08430 0.00000 0.00176 0.00047 0.00224 1.08654 D4 1.11925 0.00000 0.00155 0.00043 0.00198 1.12122 D5 -3.07301 0.00000 0.00165 0.00032 0.00197 -3.07104 D6 -0.97468 0.00000 0.00161 0.00039 0.00200 -0.97268 D7 -1.02093 0.00000 0.00185 0.00051 0.00236 -1.01856 D8 1.07000 0.00000 0.00196 0.00040 0.00236 1.07236 D9 -3.11486 0.00000 0.00192 0.00047 0.00238 -3.11247 D10 1.15011 0.00000 0.00097 0.00033 0.00130 1.15141 D11 -3.03555 0.00000 0.00093 0.00033 0.00127 -3.03428 D12 -0.94537 0.00000 0.00094 0.00034 0.00128 -0.94408 D13 -3.06924 0.00001 0.00100 0.00047 0.00147 -3.06777 D14 -0.97171 0.00001 0.00097 0.00047 0.00144 -0.97028 D15 1.11847 0.00001 0.00098 0.00048 0.00145 1.11992 D16 -0.92806 0.00002 0.00105 0.00049 0.00154 -0.92652 D17 1.16946 0.00001 0.00102 0.00050 0.00151 1.17097 D18 -3.02355 0.00002 0.00103 0.00050 0.00153 -3.02201 D19 -2.98256 0.00002 -0.00074 -0.00041 -0.00115 -2.98371 D20 -0.86596 0.00001 -0.00104 -0.00048 -0.00151 -0.86748 D21 1.21761 0.00000 -0.00133 -0.00041 -0.00174 1.21586 D22 1.23062 0.00001 -0.00087 -0.00056 -0.00143 1.22919 D23 -2.93597 0.00000 -0.00116 -0.00063 -0.00179 -2.93776 D24 -0.85239 -0.00001 -0.00146 -0.00057 -0.00203 -0.85442 D25 -0.87927 0.00000 -0.00111 -0.00062 -0.00173 -0.88099 D26 1.23733 -0.00001 -0.00140 -0.00069 -0.00209 1.23524 D27 -2.96228 -0.00002 -0.00170 -0.00062 -0.00232 -2.96460 D28 0.97897 0.00000 -0.00031 -0.00026 -0.00056 0.97841 D29 -1.01484 0.00000 -0.00023 -0.00013 -0.00036 -1.01520 D30 3.12251 0.00000 -0.00028 -0.00019 -0.00047 3.12204 D31 3.06167 0.00000 -0.00022 -0.00023 -0.00044 3.06122 D32 1.06786 0.00000 -0.00014 -0.00011 -0.00024 1.06761 D33 -1.07798 0.00000 -0.00019 -0.00017 -0.00035 -1.07833 D34 -1.12294 0.00000 -0.00002 -0.00021 -0.00022 -1.12316 D35 -3.11675 0.00000 0.00006 -0.00009 -0.00002 -3.11677 D36 1.02060 0.00000 0.00001 -0.00015 -0.00013 1.02047 D37 0.48308 0.00001 -0.00454 -0.00105 -0.00559 0.47749 D38 -1.61094 0.00001 -0.00469 -0.00091 -0.00560 -1.61655 D39 2.57534 0.00001 -0.00457 -0.00093 -0.00550 2.56985 D40 0.05069 0.00000 0.00410 0.00106 0.00516 0.05585 D41 -1.37520 0.00001 0.00365 0.00111 0.00477 -1.37043 D42 -0.21860 0.00000 0.00702 0.00365 0.01067 -0.20793 D43 1.90246 0.00000 0.00708 0.00350 0.01058 1.91303 D44 -2.29100 0.00002 0.00746 0.00354 0.01100 -2.28000 D45 -0.64596 0.00000 -0.00674 -0.00371 -0.01045 -0.65640 D46 1.22507 0.00001 0.00152 0.00072 0.00224 1.22731 D47 -0.43154 0.00000 0.00072 0.00064 0.00137 -0.43017 D48 -3.08449 0.00000 0.00142 0.00061 0.00203 -3.08247 D49 1.54208 0.00000 0.00062 0.00053 0.00115 1.54324 D50 -0.95813 0.00001 0.00160 0.00063 0.00223 -0.95590 D51 -2.61474 0.00000 0.00081 0.00055 0.00136 -2.61338 D52 1.18157 -0.00001 0.00004 -0.00008 -0.00004 1.18154 D53 -0.87357 0.00001 0.00040 -0.00004 0.00036 -0.87321 D54 -2.97690 -0.00001 0.00014 -0.00010 0.00004 -2.97686 D55 -3.00010 -0.00001 -0.00019 -0.00010 -0.00029 -3.00039 D56 1.22794 0.00001 0.00016 -0.00005 0.00011 1.22805 D57 -0.87539 0.00000 -0.00010 -0.00011 -0.00021 -0.87560 D58 -0.91233 0.00000 0.00001 -0.00012 -0.00011 -0.91244 D59 -2.96748 0.00002 0.00036 -0.00008 0.00028 -2.96719 D60 1.21238 0.00000 0.00010 -0.00014 -0.00004 1.21235 D61 0.73066 -0.00001 -0.00190 -0.00092 -0.00282 0.72784 D62 -2.57271 -0.00002 -0.00082 -0.00076 -0.00158 -2.57430 D63 -3.01929 0.00001 -0.00056 0.00005 -0.00051 -3.01979 D64 -0.03948 0.00000 0.00052 0.00021 0.00073 -0.03874 D65 -0.08129 -0.00001 -0.00148 -0.00082 -0.00230 -0.08360 D66 2.05956 -0.00002 -0.00070 -0.00090 -0.00160 2.05796 D67 -2.09766 0.00002 -0.00134 -0.00015 -0.00149 -2.09915 D68 0.04319 0.00000 -0.00056 -0.00023 -0.00079 0.04240 D69 -1.54372 -0.00001 -0.00165 -0.00060 -0.00225 -1.54597 D70 2.65848 0.00000 -0.00137 -0.00053 -0.00190 2.65658 D71 0.58286 -0.00001 -0.00163 -0.00051 -0.00214 0.58072 D72 1.04805 0.00000 -0.00055 0.00022 -0.00033 1.04772 D73 3.13558 0.00000 -0.00031 0.00010 -0.00020 3.13538 D74 -1.04967 0.00000 -0.00032 0.00014 -0.00018 -1.04985 D75 -3.11410 -0.00001 -0.00056 0.00016 -0.00041 -3.11451 D76 -1.02657 0.00000 -0.00031 0.00003 -0.00028 -1.02685 D77 1.07136 0.00000 -0.00033 0.00007 -0.00025 1.07111 D78 -1.06906 0.00000 -0.00047 0.00011 -0.00036 -1.06942 D79 1.01847 0.00000 -0.00022 -0.00001 -0.00023 1.01824 D80 3.11641 0.00000 -0.00024 0.00003 -0.00021 3.11620 D81 1.25120 0.00001 0.00133 0.00027 0.00159 1.25279 D82 -0.07226 0.00000 0.00079 0.00048 0.00127 -0.07099 D83 2.35272 0.00000 0.00077 0.00050 0.00128 2.35400 D84 -1.97656 0.00001 0.00076 0.00057 0.00133 -1.97524 D85 -3.02027 0.00001 -0.00048 0.00027 -0.00020 -3.02047 D86 -0.59529 0.00001 -0.00049 0.00030 -0.00020 -0.59548 D87 1.35862 0.00002 -0.00051 0.00036 -0.00015 1.35847 D88 0.06305 0.00000 -0.00087 -0.00034 -0.00122 0.06183 D89 -2.35902 0.00000 -0.00104 -0.00030 -0.00134 -2.36035 D90 1.96406 0.00000 -0.00087 -0.00038 -0.00125 1.96281 D91 3.07237 0.00000 0.00011 -0.00011 0.00000 3.07237 D92 0.65031 0.00000 -0.00005 -0.00006 -0.00012 0.65019 D93 -1.30980 0.00000 0.00011 -0.00015 -0.00003 -1.30984 D94 -0.25293 0.00000 -0.00039 -0.00005 -0.00044 -0.25337 D95 -2.64651 -0.00002 -0.00034 -0.00016 -0.00049 -2.64700 D96 1.62683 0.00001 -0.00033 -0.00001 -0.00033 1.62650 D97 1.09502 -0.00002 0.00079 -0.00011 0.00068 1.09570 D98 -2.79462 -0.00001 0.00092 -0.00010 0.00082 -2.79381 D99 -0.78809 -0.00001 0.00086 -0.00009 0.00077 -0.78732 D100 -0.05877 0.00000 0.00075 0.00030 0.00105 -0.05772 D101 2.33477 0.00002 0.00088 0.00031 0.00119 2.33596 D102 -1.94188 0.00002 0.00082 0.00032 0.00114 -1.94074 D103 -0.59467 0.00001 -0.00040 0.00017 -0.00023 -0.59490 D104 1.35564 0.00000 -0.00068 0.00026 -0.00043 1.35521 D105 -2.72280 0.00000 -0.00048 0.00015 -0.00034 -2.72314 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004660 0.000006 NO RMS Displacement 0.001121 0.000004 NO Predicted change in Energy=-3.457349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160872 -0.597608 -0.027335 2 6 0 0.101886 -2.343269 0.415729 3 1 0 1.079852 -2.647858 0.794071 4 1 0 -0.651776 -2.501310 1.189441 5 1 0 -0.151069 -2.934878 -0.466251 6 6 0 -1.469828 -0.070860 -0.591855 7 1 0 -2.178641 -0.119244 0.236731 8 1 0 -1.417222 0.953557 -0.964510 9 1 0 -1.805582 -0.728124 -1.396154 10 6 0 1.327184 -0.384681 -1.388564 11 1 0 1.504152 0.675199 -1.571957 12 1 0 2.266512 -0.880156 -1.154001 13 1 0 0.894369 -0.836335 -2.283702 14 6 0 0.630010 0.361604 1.436418 15 1 0 1.578079 -0.050185 1.783923 16 1 0 -0.125661 0.136830 2.196125 17 6 0 0.746066 1.871616 1.196802 18 1 0 -0.244253 2.288148 0.989463 19 1 0 1.368244 2.065877 0.320940 20 6 0 1.364909 2.571581 2.404980 21 1 0 2.367079 2.183443 2.606570 22 1 0 1.451796 3.646965 2.227945 23 1 0 0.759310 2.425651 3.305028 24 7 0 3.771349 0.093194 0.773525 25 8 0 3.852895 2.396487 -0.084803 26 8 0 3.258220 -1.998085 1.949550 27 16 0 4.655635 1.200956 0.041777 28 16 0 4.329648 -1.320168 1.250507 29 8 0 6.044210 1.292424 0.444157 30 8 0 5.677447 -1.347977 1.779046 31 9 0 4.737016 0.611234 -1.497010 32 9 0 4.455441 -2.147886 -0.174312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801976 0.000000 3 H 2.392229 1.091941 0.000000 4 H 2.401046 1.091610 1.782226 0.000000 5 H 2.398497 1.091731 1.784925 1.783257 0.000000 6 C 1.804253 2.940979 3.881054 3.122389 3.155551 7 H 2.402474 3.190474 4.162005 2.985500 3.540201 8 H 2.403079 3.883531 4.722094 4.142646 4.119628 9 H 2.399508 3.087077 4.099779 3.340772 2.910652 10 C 1.805150 2.931365 3.153893 3.878468 3.088592 11 H 2.410456 3.876648 4.101321 4.729012 4.122500 12 H 2.404773 3.048010 2.885814 4.078759 3.246473 13 H 2.384575 3.191521 3.576130 4.150353 2.966471 14 C 1.811837 2.938888 3.109957 3.146467 3.885490 15 H 2.364065 3.051120 2.824172 3.366553 4.046566 16 H 2.359083 3.061450 3.342680 2.872280 4.065007 17 C 2.817451 4.334778 4.549643 4.590915 5.164590 18 H 3.086356 4.679638 5.114254 4.810923 5.422895 19 H 2.945029 4.588378 4.746190 5.068922 5.285408 20 C 4.172483 5.450513 5.469811 5.592743 6.392437 21 H 4.420299 5.515614 5.318231 5.750535 6.479237 22 H 4.976864 6.402288 6.466772 6.580638 7.290304 23 H 4.539038 5.614522 5.669934 5.544531 6.617145 24 N 3.762197 4.419200 3.841607 5.144752 5.107996 25 O 4.753834 6.065137 5.823024 6.775262 6.678375 26 O 3.932300 3.526217 2.550025 4.014857 4.282165 27 S 4.841746 5.782560 5.307122 6.572101 6.361417 28 S 4.419691 4.429171 3.540095 5.119903 5.062744 29 O 6.197434 6.966368 6.347686 7.732017 7.555158 30 O 5.853091 5.825472 4.878294 6.460409 6.444472 31 F 4.956041 5.819973 5.407919 6.778203 6.126235 32 F 4.568183 4.397700 3.547160 5.297962 4.682363 6 7 8 9 10 6 C 0.000000 7 H 1.091472 0.000000 8 H 1.091361 1.781471 0.000000 9 H 1.091614 1.782195 1.779098 0.000000 10 C 2.925151 3.873351 3.082608 3.151544 0.000000 11 H 3.218969 4.179169 2.996815 3.599244 1.090090 12 H 3.864092 4.719376 4.119261 4.082120 1.087590 13 H 3.006281 4.038587 3.207403 2.844149 1.092058 14 C 2.951312 3.091761 3.210300 3.891411 3.003917 15 H 3.864517 4.063436 4.187268 4.692723 3.199924 16 H 3.102056 2.849477 3.510667 4.058909 3.902913 17 C 3.447128 3.665947 3.192792 4.471350 3.480330 18 H 3.093141 3.178679 2.641023 4.150519 3.907485 19 H 3.667901 4.166802 3.263198 4.563773 2.988197 20 C 4.898903 4.949605 4.659584 5.948838 4.809561 21 H 5.480297 5.619793 5.346603 6.473802 4.861865 22 H 5.505396 5.597262 5.067296 6.548741 5.417457 23 H 5.136859 4.952019 5.013313 6.214988 5.500023 24 N 5.418589 5.977930 5.539157 6.040217 3.298019 25 O 5.888657 6.543066 5.534443 6.595543 3.976670 26 O 5.703278 6.001937 6.250096 6.200696 4.180309 27 S 6.288108 6.963351 6.160634 6.894658 3.954580 28 S 6.212004 6.695355 6.565260 6.707933 4.105438 29 O 7.706661 8.345723 7.600799 8.311954 5.331217 30 O 7.637784 8.099792 7.947232 8.152413 5.466853 31 F 6.309475 7.166991 6.186711 6.679044 3.553950 32 F 6.292631 6.949488 6.688164 6.535214 3.790685 11 12 13 14 15 11 H 0.000000 12 H 1.781855 0.000000 13 H 1.778524 1.777898 0.000000 14 C 3.148458 3.306112 3.917172 0.000000 15 H 3.434178 3.129568 4.198936 1.090488 0.000000 16 H 4.140601 4.240295 4.696419 1.094859 1.762843 17 C 3.110006 3.925593 4.412357 1.533304 2.174920 18 H 3.495626 4.575645 4.666097 2.162332 3.069179 19 H 2.352768 3.414886 3.928301 2.166524 2.581098 20 C 4.408138 5.039218 5.815413 2.522337 2.702741 21 H 4.525432 4.851561 5.933185 2.775925 2.507660 22 H 4.824250 5.709303 6.384799 3.477850 3.725858 23 H 5.234870 5.751779 6.472456 2.787241 3.018925 24 N 3.313638 2.631976 4.299729 3.221720 2.419069 25 O 3.269717 3.794230 4.902975 4.103882 3.827941 26 O 4.756492 3.444602 4.985768 3.569163 2.577717 27 S 3.579442 3.386564 4.868832 4.342256 3.751237 28 S 4.464440 3.198718 4.952359 4.068198 3.077096 29 O 5.005777 4.641682 6.204328 5.582523 4.852205 30 O 5.721788 4.522842 6.296470 5.340101 4.299896 31 F 3.234365 2.906077 4.180941 5.053198 4.602269 32 F 4.316634 2.712626 4.341765 4.850352 4.063773 16 17 18 19 20 16 H 0.000000 17 C 2.183583 0.000000 18 H 2.469467 1.094175 0.000000 19 H 3.077222 1.091777 1.759680 0.000000 20 C 2.862417 1.527289 2.161811 2.144521 0.000000 21 H 3.251283 2.170798 3.073280 2.497117 1.093450 22 H 3.848432 2.170985 2.501360 2.478606 1.093317 23 H 2.692869 2.179850 2.527427 3.066761 1.094593 24 N 4.148781 3.534726 4.581431 3.141850 3.820340 25 O 5.112494 3.401527 4.237028 2.539177 3.524166 26 O 4.008655 4.674627 5.617907 4.768665 4.967282 27 S 5.351109 4.131416 5.107739 3.410712 4.276940 28 S 4.781926 4.799211 5.831694 4.593398 5.026748 29 O 6.517062 5.382589 6.390116 4.741104 5.232296 30 O 6.004555 5.918050 6.993667 5.687680 5.861118 31 F 6.124535 4.977235 5.814433 4.095064 5.517208 32 F 5.641400 5.638778 6.566574 5.247081 6.203023 21 22 23 24 25 21 H 0.000000 22 H 1.767200 0.000000 23 H 1.769585 1.769535 0.000000 24 N 3.114670 4.486084 4.573975 0.000000 25 O 3.081644 3.560586 4.589344 2.459378 0.000000 26 O 4.325619 5.933571 5.258452 2.453525 4.878986 27 S 3.575043 4.585506 5.227813 1.595166 1.445583 28 S 4.238617 5.823214 5.567722 1.592734 3.977924 29 O 4.357893 5.460405 6.115468 2.590856 2.510103 30 O 4.910627 6.557978 6.384118 2.592539 4.563326 31 F 4.992776 5.820964 6.494138 2.521152 2.441952 32 F 5.554725 6.955071 6.832601 2.527611 4.585020 26 27 28 29 30 26 O 0.000000 27 S 3.978219 0.000000 28 S 1.447823 2.814847 0.000000 29 O 4.566771 1.448591 3.227315 0.000000 30 O 2.510851 3.249502 1.447995 2.981302 0.000000 31 F 4.568825 1.649928 3.383063 2.437397 3.931344 32 F 2.442656 3.361772 1.652588 3.839586 2.439008 31 32 31 F 0.000000 32 F 3.072712 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628752 -0.456283 -0.367728 2 6 0 -2.735702 -2.201241 0.069081 3 1 0 -1.753718 -2.546584 0.398898 4 1 0 -3.457493 -2.334784 0.877040 5 1 0 -3.053408 -2.776460 -0.802734 6 6 0 -4.262260 0.137956 -0.851320 7 1 0 -4.932345 0.111848 0.009851 8 1 0 -4.186882 1.162016 -1.221031 9 1 0 -4.661521 -0.500139 -1.641919 10 6 0 -1.520784 -0.280132 -1.781922 11 1 0 -1.310904 0.773194 -1.968340 12 1 0 -0.591735 -0.813716 -1.594813 13 1 0 -2.013091 -0.708350 -2.657623 14 6 0 -2.053142 0.473808 1.076695 15 1 0 -1.106702 0.022734 1.376610 16 1 0 -2.780244 0.273759 1.870433 17 6 0 -1.888910 1.979682 0.839227 18 1 0 -2.870684 2.436206 0.681353 19 1 0 -1.301761 2.155275 -0.064323 20 6 0 -1.186259 2.646581 2.019963 21 1 0 -0.191805 2.218002 2.171669 22 1 0 -1.065373 3.718896 1.844263 23 1 0 -1.753800 2.518465 2.947118 24 7 0 1.040145 0.086657 0.263572 25 8 0 1.171991 2.390732 -0.586366 26 8 0 0.500995 -1.990766 1.452445 27 16 0 1.931887 1.163748 -0.504039 28 16 0 1.564060 -1.350754 0.706476 29 8 0 3.340510 1.197847 -0.167834 30 8 0 2.933248 -1.435089 1.170055 31 9 0 1.916810 0.581727 -2.047829 32 9 0 1.589297 -2.173099 -0.726758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013861 0.2830605 0.2390194 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6293596936 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.5582373666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.5818933632 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000005 0.000319 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 2419 1032. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 6.10D-13 for 2030 2001. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405545 A.U. after 8 cycles NFock= 8 Conv=0.72D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011186 -0.000002087 -0.000012182 2 6 0.000005309 -0.000007893 -0.000007042 3 1 -0.000020283 0.000049932 -0.000019119 4 1 -0.000001961 0.000013775 0.000008556 5 1 -0.000017365 0.000001112 0.000011882 6 6 0.000024721 0.000012031 0.000000007 7 1 -0.000005445 0.000019538 0.000004211 8 1 -0.000005218 0.000006833 -0.000003698 9 1 -0.000014934 0.000001845 0.000009374 10 6 -0.000021088 -0.000030883 -0.000023904 11 1 -0.000001860 -0.000000142 0.000005663 12 1 0.000045512 0.000048226 0.000045977 13 1 -0.000004385 -0.000000766 -0.000001202 14 6 0.000020952 0.000039674 -0.000018750 15 1 -0.000003082 -0.000053384 0.000025892 16 1 -0.000000460 0.000000758 0.000000456 17 6 0.000015872 -0.000012545 0.000008421 18 1 0.000003122 0.000009528 0.000002226 19 1 0.000004584 -0.000012309 -0.000002584 20 6 0.000003594 -0.000001570 -0.000000945 21 1 0.000010238 -0.000000996 -0.000002604 22 1 0.000015033 -0.000001353 -0.000002541 23 1 0.000012300 0.000004071 0.000002156 24 7 -0.000096298 0.000037014 -0.000047124 25 8 0.000012205 0.000011913 0.000005492 26 8 0.000012644 -0.000070157 0.000043640 27 16 0.000037915 0.000024773 0.000011956 28 16 0.000028179 -0.000008871 0.000042031 29 8 0.000009013 -0.000018034 -0.000007461 30 8 -0.000019662 -0.000005509 0.000006370 31 9 -0.000010508 -0.000023179 -0.000027930 32 9 -0.000049829 -0.000031348 -0.000057220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096298 RMS 0.000024112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067122 RMS 0.000011181 Search for a local minimum. Step number 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.70D-06 DEPred=-3.46D-07 R= 4.91D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 9.2771D-01 8.5337D-02 Trust test= 4.91D+00 RLast= 2.84D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00083 0.00175 0.00204 0.00321 Eigenvalues --- 0.00385 0.00469 0.00583 0.00855 0.01160 Eigenvalues --- 0.01401 0.01950 0.02361 0.02530 0.02818 Eigenvalues --- 0.03560 0.03824 0.04039 0.04518 0.04718 Eigenvalues --- 0.04937 0.05022 0.05296 0.05468 0.05500 Eigenvalues --- 0.05617 0.05782 0.06064 0.06121 0.06226 Eigenvalues --- 0.06589 0.06716 0.06998 0.07530 0.08297 Eigenvalues --- 0.08833 0.08854 0.09764 0.10791 0.10843 Eigenvalues --- 0.11316 0.11482 0.12293 0.12602 0.13692 Eigenvalues --- 0.14013 0.14347 0.15682 0.15856 0.15909 Eigenvalues --- 0.16004 0.16062 0.16069 0.16450 0.16499 Eigenvalues --- 0.17622 0.18433 0.19240 0.21311 0.22816 Eigenvalues --- 0.24817 0.25034 0.25123 0.26137 0.29481 Eigenvalues --- 0.29673 0.29972 0.32673 0.33837 0.34081 Eigenvalues --- 0.34273 0.34372 0.34532 0.34625 0.34651 Eigenvalues --- 0.34676 0.34696 0.34706 0.34727 0.34755 Eigenvalues --- 0.35074 0.35933 0.37285 0.41247 0.45233 Eigenvalues --- 0.51491 0.81251 0.92215 0.99198 1.00847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.80536347D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.22142 -1.56241 -0.15902 0.69974 -0.19974 Iteration 1 RMS(Cart)= 0.00117441 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40524 -0.00001 -0.00002 -0.00003 -0.00004 3.40520 R2 3.40954 0.00000 -0.00017 -0.00001 -0.00018 3.40936 R3 3.41124 -0.00001 0.00009 -0.00004 0.00005 3.41129 R4 3.42388 0.00000 -0.00002 -0.00001 -0.00003 3.42385 R5 2.06347 -0.00002 0.00003 -0.00002 0.00002 2.06348 R6 2.06284 0.00000 0.00001 0.00000 0.00001 2.06286 R7 2.06307 0.00000 0.00001 -0.00001 -0.00001 2.06307 R8 4.81885 0.00000 0.00029 0.00086 0.00116 4.82001 R9 2.06258 0.00000 0.00002 0.00000 0.00001 2.06260 R10 2.06237 0.00000 0.00002 0.00000 0.00002 2.06239 R11 2.06285 0.00000 0.00001 0.00001 0.00002 2.06287 R12 2.05997 0.00000 0.00002 0.00003 0.00005 2.06002 R13 2.05525 -0.00001 0.00002 0.00000 0.00002 2.05527 R14 2.06369 0.00000 -0.00001 0.00000 -0.00001 2.06368 R15 5.12612 -0.00004 -0.00222 -0.00073 -0.00295 5.12317 R16 2.06072 0.00000 0.00002 0.00003 0.00005 2.06077 R17 2.06898 0.00000 0.00003 -0.00001 0.00002 2.06900 R18 2.89752 -0.00001 -0.00007 -0.00006 -0.00012 2.89740 R19 4.57138 -0.00003 0.00056 0.00056 0.00113 4.57250 R20 4.87118 0.00000 -0.00220 -0.00097 -0.00317 4.86801 R21 2.06769 0.00001 0.00001 0.00001 0.00003 2.06772 R22 2.06316 0.00000 0.00004 -0.00004 0.00000 2.06316 R23 2.88616 0.00000 -0.00005 -0.00001 -0.00006 2.88610 R24 4.79835 0.00000 0.00034 -0.00074 -0.00040 4.79795 R25 2.06632 0.00000 0.00001 0.00001 0.00002 2.06634 R26 2.06607 0.00000 -0.00001 0.00001 0.00000 2.06607 R27 2.06848 0.00000 0.00003 -0.00002 0.00001 2.06849 R28 3.01443 0.00004 0.00000 0.00004 0.00003 3.01446 R29 3.00983 0.00007 0.00018 0.00005 0.00022 3.01005 R30 2.73176 0.00000 -0.00013 0.00004 -0.00009 2.73167 R31 2.73599 0.00002 0.00002 0.00001 0.00003 2.73602 R32 2.73744 0.00000 -0.00003 0.00002 -0.00001 2.73743 R33 3.11791 0.00003 0.00021 -0.00002 0.00020 3.11811 R34 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73630 R35 3.12294 0.00004 0.00007 0.00004 0.00010 3.12304 A1 1.90728 0.00000 0.00021 -0.00003 0.00018 1.90746 A2 1.89740 0.00001 0.00002 0.00011 0.00014 1.89754 A3 1.89938 -0.00001 -0.00048 -0.00011 -0.00058 1.89880 A4 1.88975 -0.00001 0.00009 0.00006 0.00014 1.88990 A5 1.90947 0.00000 0.00017 0.00010 0.00027 1.90974 A6 1.96002 0.00000 0.00000 -0.00013 -0.00014 1.95988 A7 1.90297 0.00000 -0.00016 -0.00016 -0.00032 1.90265 A8 1.91466 0.00000 -0.00003 0.00000 -0.00003 1.91463 A9 1.91125 0.00001 0.00023 0.00007 0.00030 1.91154 A10 1.90962 0.00000 0.00004 -0.00003 0.00001 1.90963 A11 1.91375 0.00000 0.00000 0.00006 0.00006 1.91381 A12 1.91153 0.00000 -0.00008 0.00006 -0.00002 1.91151 A13 2.58871 0.00002 0.00060 0.00026 0.00086 2.58957 A14 1.91397 0.00000 -0.00003 -0.00001 -0.00004 1.91393 A15 1.91486 0.00001 0.00002 0.00008 0.00010 1.91496 A16 1.91000 0.00000 0.00007 -0.00003 0.00003 1.91004 A17 1.90936 -0.00001 -0.00002 -0.00001 -0.00003 1.90933 A18 1.91018 -0.00001 -0.00005 -0.00004 -0.00009 1.91009 A19 1.90542 0.00000 0.00001 0.00001 0.00002 1.90543 A20 1.92457 0.00000 0.00006 -0.00006 0.00001 1.92458 A21 1.91947 -0.00001 -0.00017 0.00002 -0.00016 1.91931 A22 1.88941 0.00001 -0.00010 0.00007 -0.00003 1.88938 A23 1.91667 0.00001 -0.00016 0.00000 -0.00015 1.91652 A24 1.90557 0.00000 0.00042 -0.00009 0.00033 1.90591 A25 1.90781 0.00000 -0.00004 0.00005 0.00001 1.90782 A26 2.98483 0.00002 0.00092 0.00008 0.00100 2.98583 A27 1.85735 0.00000 -0.00029 -0.00008 -0.00037 1.85698 A28 1.84749 0.00000 -0.00010 0.00003 -0.00007 1.84742 A29 1.99843 -0.00001 0.00014 -0.00002 0.00012 1.99855 A30 1.87697 -0.00001 -0.00005 0.00002 -0.00003 1.87694 A31 1.93465 0.00001 0.00022 0.00002 0.00024 1.93489 A32 1.94213 0.00000 0.00004 0.00003 0.00007 1.94220 A33 2.25591 -0.00003 -0.00071 -0.00057 -0.00128 2.25464 A34 2.63109 0.00000 0.00129 0.00067 0.00196 2.63305 A35 1.02473 0.00002 0.00025 0.00012 0.00037 1.02510 A36 1.91347 -0.00001 -0.00015 0.00010 -0.00005 1.91342 A37 1.92168 0.00001 -0.00001 -0.00012 -0.00012 1.92156 A38 1.93734 0.00001 0.00001 0.00006 0.00007 1.93741 A39 1.87133 0.00000 -0.00017 0.00006 -0.00011 1.87122 A40 1.92001 0.00000 0.00009 0.00003 0.00013 1.92014 A41 1.89881 -0.00001 0.00022 -0.00014 0.00008 1.89889 A42 2.35887 0.00002 -0.00008 0.00052 0.00044 2.35931 A43 1.93320 0.00000 0.00001 -0.00004 -0.00002 1.93318 A44 1.93360 0.00000 0.00011 -0.00004 0.00006 1.93366 A45 1.94463 0.00001 -0.00002 0.00004 0.00001 1.94464 A46 1.88195 0.00000 -0.00002 -0.00001 -0.00003 1.88192 A47 1.88405 0.00000 -0.00006 0.00003 -0.00003 1.88402 A48 1.88414 0.00000 -0.00002 0.00003 0.00001 1.88415 A49 2.39701 0.00003 0.00100 0.00051 0.00151 2.39852 A50 1.71139 -0.00002 -0.00063 -0.00039 -0.00102 1.71037 A51 2.16434 -0.00001 -0.00030 -0.00007 -0.00037 2.16396 A52 2.00612 -0.00002 -0.00088 -0.00048 -0.00137 2.00476 A53 1.16651 -0.00001 -0.00066 -0.00036 -0.00102 1.16550 A54 2.13259 -0.00003 0.00039 -0.00025 0.00014 2.13273 A55 1.66845 -0.00002 0.00046 0.00019 0.00066 1.66910 A56 1.88248 0.00000 0.00002 0.00002 0.00003 1.88251 A57 2.03511 0.00000 0.00008 -0.00010 -0.00002 2.03510 A58 1.77926 -0.00001 0.00012 -0.00012 0.00000 1.77926 A59 2.09948 0.00000 -0.00006 0.00011 0.00005 2.09954 A60 1.81452 0.00000 -0.00013 0.00009 -0.00003 1.81449 A61 1.80735 0.00001 -0.00004 -0.00001 -0.00005 1.80730 A62 1.87622 0.00001 -0.00004 0.00010 0.00006 1.87628 A63 2.04051 0.00000 0.00013 -0.00007 0.00007 2.04057 A64 1.78538 -0.00001 -0.00012 -0.00005 -0.00018 1.78520 A65 2.09854 -0.00001 -0.00001 -0.00001 -0.00001 2.09853 A66 1.81119 0.00000 0.00001 -0.00004 -0.00004 1.81116 A67 1.80723 0.00001 -0.00001 0.00005 0.00004 1.80727 A68 1.58668 0.00000 0.00008 -0.00004 0.00004 1.58672 D1 -3.10274 0.00000 0.00090 0.00041 0.00130 -3.10144 D2 -1.01182 0.00000 0.00082 0.00027 0.00110 -1.01072 D3 1.08654 0.00000 0.00085 0.00039 0.00124 1.08778 D4 1.12122 0.00001 0.00066 0.00029 0.00095 1.12217 D5 -3.07104 0.00000 0.00059 0.00015 0.00074 -3.07029 D6 -0.97268 0.00000 0.00062 0.00027 0.00089 -0.97179 D7 -1.01856 0.00000 0.00095 0.00045 0.00139 -1.01717 D8 1.07236 0.00000 0.00087 0.00031 0.00119 1.07355 D9 -3.11247 0.00000 0.00090 0.00043 0.00133 -3.11114 D10 1.15141 0.00000 0.00165 0.00017 0.00182 1.15323 D11 -3.03428 0.00000 0.00162 0.00021 0.00182 -3.03246 D12 -0.94408 0.00000 0.00168 0.00025 0.00193 -0.94215 D13 -3.06777 0.00001 0.00184 0.00033 0.00216 -3.06560 D14 -0.97028 0.00001 0.00181 0.00036 0.00217 -0.96811 D15 1.11992 0.00001 0.00187 0.00041 0.00228 1.12220 D16 -0.92652 0.00001 0.00200 0.00026 0.00226 -0.92426 D17 1.17097 0.00001 0.00197 0.00029 0.00226 1.17324 D18 -3.02201 0.00001 0.00203 0.00034 0.00237 -3.01964 D19 -2.98371 0.00001 -0.00077 -0.00020 -0.00097 -2.98468 D20 -0.86748 0.00001 -0.00104 -0.00022 -0.00126 -0.86874 D21 1.21586 0.00000 -0.00125 -0.00011 -0.00136 1.21450 D22 1.22919 0.00000 -0.00108 -0.00027 -0.00135 1.22784 D23 -2.93776 0.00000 -0.00135 -0.00029 -0.00163 -2.93939 D24 -0.85442 0.00000 -0.00156 -0.00017 -0.00173 -0.85615 D25 -0.88099 0.00000 -0.00136 -0.00034 -0.00170 -0.88269 D26 1.23524 0.00000 -0.00162 -0.00036 -0.00198 1.23326 D27 -2.96460 0.00000 -0.00184 -0.00025 -0.00208 -2.96669 D28 0.97841 0.00000 -0.00047 -0.00029 -0.00076 0.97765 D29 -1.01520 0.00000 -0.00025 -0.00029 -0.00054 -1.01574 D30 3.12204 0.00000 -0.00031 -0.00034 -0.00065 3.12139 D31 3.06122 0.00000 -0.00040 -0.00033 -0.00073 3.06049 D32 1.06761 0.00000 -0.00018 -0.00033 -0.00050 1.06711 D33 -1.07833 0.00000 -0.00024 -0.00038 -0.00062 -1.07895 D34 -1.12316 -0.00001 -0.00018 -0.00028 -0.00045 -1.12362 D35 -3.11677 0.00000 0.00005 -0.00028 -0.00023 -3.11700 D36 1.02047 0.00000 -0.00002 -0.00033 -0.00034 1.02012 D37 0.47749 0.00001 -0.00215 -0.00078 -0.00293 0.47456 D38 -1.61655 0.00001 -0.00204 -0.00066 -0.00271 -1.61925 D39 2.56985 0.00001 -0.00197 -0.00076 -0.00273 2.56712 D40 0.05585 0.00000 0.00221 0.00077 0.00297 0.05882 D41 -1.37043 0.00002 0.00227 0.00064 0.00291 -1.36752 D42 -0.20793 0.00001 0.00725 0.00300 0.01025 -0.19767 D43 1.91303 0.00000 0.00712 0.00294 0.01006 1.92310 D44 -2.28000 0.00001 0.00751 0.00287 0.01038 -2.26962 D45 -0.65640 -0.00001 -0.00683 -0.00338 -0.01022 -0.66662 D46 1.22731 0.00000 0.00163 0.00052 0.00215 1.22946 D47 -0.43017 0.00000 0.00113 0.00065 0.00178 -0.42839 D48 -3.08247 0.00000 0.00137 0.00053 0.00189 -3.08057 D49 1.54324 0.00000 0.00086 0.00066 0.00152 1.54476 D50 -0.95590 0.00001 0.00151 0.00059 0.00211 -0.95380 D51 -2.61338 0.00000 0.00101 0.00073 0.00173 -2.61165 D52 1.18154 0.00000 -0.00001 0.00026 0.00026 1.18179 D53 -0.87321 0.00000 0.00029 0.00020 0.00050 -0.87272 D54 -2.97686 0.00000 0.00002 0.00041 0.00043 -2.97643 D55 -3.00039 0.00000 -0.00012 0.00016 0.00004 -3.00035 D56 1.22805 0.00001 0.00019 0.00009 0.00028 1.22833 D57 -0.87560 0.00001 -0.00009 0.00030 0.00021 -0.87539 D58 -0.91244 0.00000 -0.00001 0.00021 0.00021 -0.91224 D59 -2.96719 0.00001 0.00029 0.00015 0.00045 -2.96675 D60 1.21235 0.00001 0.00002 0.00036 0.00038 1.21273 D61 0.72784 -0.00001 -0.00177 -0.00097 -0.00274 0.72510 D62 -2.57430 -0.00002 -0.00134 -0.00070 -0.00204 -2.57633 D63 -3.01979 0.00001 -0.00004 -0.00010 -0.00013 -3.01993 D64 -0.03874 0.00000 0.00040 0.00017 0.00057 -0.03817 D65 -0.08360 0.00000 -0.00156 -0.00073 -0.00229 -0.08588 D66 2.05796 -0.00002 -0.00123 -0.00103 -0.00226 2.05570 D67 -2.09915 0.00002 -0.00075 0.00012 -0.00064 -2.09979 D68 0.04240 0.00000 -0.00043 -0.00018 -0.00061 0.04179 D69 -1.54597 -0.00001 -0.00156 -0.00099 -0.00255 -1.54852 D70 2.65658 -0.00001 -0.00128 -0.00108 -0.00236 2.65422 D71 0.58072 0.00000 -0.00141 -0.00107 -0.00249 0.57824 D72 1.04772 0.00001 -0.00013 -0.00014 -0.00026 1.04746 D73 3.13538 0.00000 -0.00007 -0.00020 -0.00027 3.13510 D74 -1.04985 0.00000 -0.00004 -0.00017 -0.00021 -1.05007 D75 -3.11451 0.00000 -0.00024 0.00005 -0.00019 -3.11469 D76 -1.02685 0.00000 -0.00019 -0.00001 -0.00020 -1.02705 D77 1.07111 0.00000 -0.00016 0.00002 -0.00014 1.07097 D78 -1.06942 0.00000 -0.00027 0.00006 -0.00021 -1.06962 D79 1.01824 -0.00001 -0.00021 -0.00001 -0.00022 1.01802 D80 3.11620 -0.00001 -0.00018 0.00002 -0.00016 3.11604 D81 1.25279 0.00000 0.00118 0.00041 0.00160 1.25439 D82 -0.07099 0.00000 0.00078 0.00031 0.00109 -0.06990 D83 2.35400 0.00000 0.00080 0.00038 0.00119 2.35519 D84 -1.97524 0.00000 0.00087 0.00025 0.00112 -1.97411 D85 -3.02047 0.00001 0.00024 -0.00001 0.00023 -3.02025 D86 -0.59548 0.00001 0.00026 0.00006 0.00032 -0.59516 D87 1.35847 0.00001 0.00033 -0.00007 0.00026 1.35873 D88 0.06183 0.00000 -0.00065 -0.00028 -0.00093 0.06090 D89 -2.36035 0.00001 -0.00074 -0.00031 -0.00106 -2.36141 D90 1.96281 0.00000 -0.00071 -0.00031 -0.00102 1.96179 D91 3.07237 0.00000 -0.00013 0.00002 -0.00011 3.07226 D92 0.65019 0.00000 -0.00022 -0.00001 -0.00024 0.64995 D93 -1.30984 0.00000 -0.00019 -0.00001 -0.00020 -1.31004 D94 -0.25337 0.00000 -0.00041 0.00014 -0.00027 -0.25363 D95 -2.64700 0.00000 -0.00050 0.00017 -0.00033 -2.64733 D96 1.62650 -0.00001 -0.00032 0.00005 -0.00027 1.62623 D97 1.09570 -0.00002 0.00001 -0.00002 -0.00001 1.09569 D98 -2.79381 -0.00002 0.00018 -0.00001 0.00016 -2.79365 D99 -0.78732 -0.00001 0.00016 0.00002 0.00018 -0.78714 D100 -0.05772 0.00000 0.00057 0.00024 0.00081 -0.05692 D101 2.33596 0.00000 0.00073 0.00025 0.00098 2.33694 D102 -1.94074 0.00001 0.00072 0.00027 0.00099 -1.93974 D103 -0.59490 0.00001 -0.00006 0.00031 0.00024 -0.59466 D104 1.35521 0.00002 -0.00015 0.00039 0.00024 1.35545 D105 -2.72314 0.00001 -0.00015 0.00038 0.00023 -2.72291 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.005230 0.000006 NO RMS Displacement 0.001180 0.000004 NO Predicted change in Energy=-2.208683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160320 -0.597697 -0.027722 2 6 0 0.101216 -2.343195 0.415873 3 1 0 1.078871 -2.647054 0.795625 4 1 0 -0.653334 -2.501111 1.188755 5 1 0 -0.150400 -2.935452 -0.466051 6 6 0 -1.470094 -0.070788 -0.592615 7 1 0 -2.178610 -0.117054 0.236355 8 1 0 -1.416938 0.952877 -0.967278 9 1 0 -1.806741 -0.729383 -1.395463 10 6 0 1.327220 -0.384909 -1.388503 11 1 0 1.503376 0.674993 -1.572710 12 1 0 2.266892 -0.879174 -1.152720 13 1 0 0.895443 -0.838059 -2.283377 14 6 0 0.629524 0.361042 1.436302 15 1 0 1.577100 -0.051820 1.783958 16 1 0 -0.126613 0.136616 2.195663 17 6 0 0.746825 1.870948 1.197047 18 1 0 -0.243155 2.288274 0.989610 19 1 0 1.369144 2.064762 0.321187 20 6 0 1.366199 2.570208 2.405322 21 1 0 2.367961 2.181032 2.607004 22 1 0 1.454227 3.645521 2.228416 23 1 0 0.760368 2.424802 3.305303 24 7 0 3.770858 0.094621 0.773633 25 8 0 3.853183 2.397772 -0.085019 26 8 0 3.258197 -1.996619 1.950279 27 16 0 4.655434 1.201969 0.041571 28 16 0 4.329366 -1.318736 1.250776 29 8 0 6.044142 1.292857 0.443602 30 8 0 5.677358 -1.346532 1.778806 31 9 0 4.736260 0.612010 -1.497267 32 9 0 4.454549 -2.146579 -0.174088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801953 0.000000 3 H 2.391966 1.091949 0.000000 4 H 2.401007 1.091617 1.782242 0.000000 5 H 2.398704 1.091728 1.784967 1.783249 0.000000 6 C 1.804158 2.941070 3.880925 3.121993 3.156566 7 H 2.402363 3.191479 4.162315 2.986178 3.542651 8 H 2.403079 3.883553 4.721905 4.142656 4.120006 9 H 2.399455 3.086362 4.099401 3.338794 2.911016 10 C 1.805176 2.931509 3.154265 3.878551 3.088616 11 H 2.410503 3.876851 4.101854 4.729135 4.122497 12 H 2.404682 3.048605 2.886665 4.079326 3.247013 13 H 2.384567 3.190953 3.575801 4.149717 2.965724 14 C 1.811822 2.938244 3.108218 3.146255 3.885113 15 H 2.363774 3.049637 2.821395 3.365728 4.045013 16 H 2.359023 3.060886 3.340976 2.872091 4.064836 17 C 2.817490 4.334287 4.547937 4.590796 5.164532 18 H 3.086516 4.679558 5.113007 4.811040 5.423547 19 H 2.944772 4.587668 4.744530 5.068559 5.284970 20 C 4.172465 5.449735 5.467495 5.592568 6.391959 21 H 4.420044 5.514328 5.315379 5.749967 6.477979 22 H 4.976872 6.401615 6.464541 6.580562 7.290006 23 H 4.539230 5.614007 5.667773 5.544632 6.617018 24 N 3.762640 4.420092 3.842403 5.146225 5.108271 25 O 4.755350 6.066706 5.824312 6.777186 6.679606 26 O 3.932722 3.527186 2.550637 4.016778 4.282358 27 S 4.842483 5.783527 5.308048 6.573572 6.361759 28 S 4.419887 4.429880 3.540806 5.121442 5.062566 29 O 6.198039 6.967066 6.348285 7.733410 7.555026 30 O 5.853376 5.826173 4.878943 6.462112 6.444131 31 F 4.956024 5.820393 5.408820 6.778935 6.125956 32 F 4.567369 4.397525 3.547678 5.298444 4.681145 6 7 8 9 10 6 C 0.000000 7 H 1.091479 0.000000 8 H 1.091370 1.781467 0.000000 9 H 1.091624 1.782151 1.779125 0.000000 10 C 2.925248 3.873339 3.081803 3.152843 0.000000 11 H 3.218431 4.178167 2.995331 3.600078 1.090117 12 H 3.864229 4.719411 4.118423 4.083607 1.087601 13 H 3.007182 4.039641 3.207285 2.846401 1.092050 14 C 2.951504 3.090965 3.211771 3.891440 3.003789 15 H 3.864433 4.062596 4.188434 4.692354 3.199671 16 H 3.102008 2.848496 3.512181 4.058198 3.902803 17 C 3.447892 3.665140 3.195157 4.472530 3.480061 18 H 3.094186 3.177889 2.643948 4.152062 3.907353 19 H 3.668362 4.165823 3.264764 4.565126 2.987589 20 C 4.899698 4.948885 4.662193 5.949858 4.809090 21 H 5.480777 5.618939 5.348768 6.474441 4.861201 22 H 5.506435 5.596676 5.070146 6.550282 5.416882 23 H 5.137771 4.951471 5.016191 6.215797 5.499783 24 N 5.418632 5.977428 5.539008 6.040991 3.297901 25 O 5.889712 6.542947 5.535366 6.597810 3.977798 26 O 5.703671 6.002430 6.250483 6.201086 4.180160 27 S 6.288417 6.962895 6.160643 6.896005 3.954782 28 S 6.212021 6.695285 6.565059 6.708333 4.104962 29 O 7.706945 8.345324 7.600913 8.313120 5.331122 30 O 7.637881 8.099815 7.947157 8.152827 5.466285 31 F 6.308996 7.166059 6.185380 6.679862 3.553481 32 F 6.291698 6.948830 6.686564 6.534826 3.789257 11 12 13 14 15 11 H 0.000000 12 H 1.781792 0.000000 13 H 1.778751 1.777905 0.000000 14 C 3.149022 3.304867 3.917214 0.000000 15 H 3.435245 3.128003 4.198337 1.090513 0.000000 16 H 4.140937 4.239383 4.696423 1.094869 1.762852 17 C 3.110343 3.923669 4.412953 1.533238 2.175053 18 H 3.495502 4.574127 4.667205 2.162250 3.069260 19 H 2.352939 3.412494 3.928678 2.166376 2.581253 20 C 4.408559 5.036779 5.815650 2.522321 2.702888 21 H 4.526110 4.848773 5.932878 2.775801 2.507687 22 H 4.824419 5.706608 6.385218 3.477842 3.725986 23 H 5.235352 5.749768 6.472854 2.787362 3.019139 24 N 3.314157 2.630784 4.299211 3.221505 2.419664 25 O 3.271511 3.794032 4.904243 4.105444 3.830683 26 O 4.756927 3.443830 4.984847 3.568284 2.576041 27 S 3.580374 3.385649 4.868739 4.342855 3.752870 28 S 4.464667 3.197469 4.951072 4.067544 3.076415 29 O 5.006578 4.640428 6.203733 5.583173 4.853779 30 O 5.722006 4.521454 6.294965 5.339827 4.299817 31 F 3.234377 2.905188 4.180017 5.053127 4.602977 32 F 4.315881 2.711066 4.339188 4.848952 4.062225 16 17 18 19 20 16 H 0.000000 17 C 2.183583 0.000000 18 H 2.469368 1.094190 0.000000 19 H 3.077126 1.091777 1.759618 0.000000 20 C 2.862658 1.527258 2.161885 2.144552 0.000000 21 H 3.251421 2.170763 3.073335 2.497221 1.093462 22 H 3.848707 2.171002 2.501573 2.478621 1.093318 23 H 2.693293 2.179835 2.527476 3.066788 1.094596 24 N 4.149002 3.532619 4.579417 3.139171 3.817502 25 O 5.114012 3.401573 4.236366 2.538965 3.523722 26 O 4.008471 4.672517 5.616284 4.766264 4.964133 27 S 5.351921 4.130361 5.106369 3.409149 4.275331 28 S 4.781905 4.797038 5.829810 4.590764 5.023666 29 O 6.518038 5.381769 6.388981 4.739876 5.230976 30 O 6.004963 5.916146 6.991933 5.685270 5.858282 31 F 6.124644 4.975927 5.812830 4.093254 5.515618 32 F 5.640545 5.636289 6.564338 5.244084 6.199946 21 22 23 24 25 21 H 0.000000 22 H 1.767192 0.000000 23 H 1.769576 1.769543 0.000000 24 N 3.111668 4.482417 4.571886 0.000000 25 O 3.082182 3.558630 4.589174 2.459383 0.000000 26 O 4.321640 5.930043 5.255872 2.453691 4.879254 27 S 3.573869 4.582681 5.226739 1.595183 1.445537 28 S 4.234955 5.819455 5.565331 1.592851 3.977881 29 O 4.357002 5.457830 6.114646 2.590851 2.510095 30 O 4.907314 6.554203 6.382001 2.592689 4.563034 31 F 4.991563 5.818474 6.492966 2.521245 2.441970 32 F 5.551264 6.951430 6.830128 2.527565 4.584834 26 27 28 29 30 26 O 0.000000 27 S 3.978240 0.000000 28 S 1.447837 2.814685 0.000000 29 O 4.566422 1.448585 3.226826 0.000000 30 O 2.510848 3.249180 1.447989 2.980549 0.000000 31 F 4.568936 1.650032 3.383058 2.437433 3.931183 32 F 2.442679 3.361493 1.652644 3.839019 2.439084 31 32 31 F 0.000000 32 F 3.072454 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.629519 -0.454950 -0.367931 2 6 0 -2.737711 -2.199799 0.068907 3 1 0 -1.756145 -2.545183 0.399951 4 1 0 -3.460435 -2.332919 0.876111 5 1 0 -3.054585 -2.775243 -0.803059 6 6 0 -4.262392 0.140706 -0.851570 7 1 0 -4.932011 0.116905 0.010039 8 1 0 -4.185925 1.164065 -1.223021 9 1 0 -4.663046 -0.498184 -1.640835 10 6 0 -1.520969 -0.279306 -1.781765 11 1 0 -1.311232 0.773991 -1.968666 12 1 0 -0.591819 -0.812397 -1.593698 13 1 0 -2.012668 -0.708464 -2.657338 14 6 0 -2.053069 0.473839 1.076975 15 1 0 -1.107437 0.020973 1.376830 16 1 0 -2.780696 0.274424 1.870405 17 6 0 -1.886570 1.979513 0.840237 18 1 0 -2.867681 2.437538 0.682486 19 1 0 -1.299268 2.154519 -0.063326 20 6 0 -1.182838 2.644853 2.021169 21 1 0 -0.189108 2.214525 2.172755 22 1 0 -1.060091 3.717019 1.845850 23 1 0 -1.750588 2.517385 2.948289 24 7 0 1.039958 0.086792 0.263664 25 8 0 1.174058 2.390857 -0.585965 26 8 0 0.499996 -1.990596 1.452571 27 16 0 1.932620 1.163074 -0.504046 28 16 0 1.563146 -1.351114 0.706240 29 8 0 3.341392 1.195525 -0.168329 30 8 0 2.932490 -1.436518 1.169140 31 9 0 1.916425 0.581308 -2.048032 32 9 0 1.587059 -2.173151 -0.727257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015031 0.2830485 0.2390581 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6931040901 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.6219744449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.6456273547 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 -0.000061 0.000287 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 135. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 1951 132. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 430. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-13 for 2030 2001. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405704 A.U. after 8 cycles NFock= 8 Conv=0.66D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000052565 -0.000001472 0.000001435 2 6 0.000005318 -0.000012718 -0.000010524 3 1 -0.000029061 0.000034921 -0.000024236 4 1 0.000002880 0.000015286 0.000009005 5 1 -0.000013494 0.000005803 0.000009606 6 6 0.000000791 0.000022130 -0.000008123 7 1 -0.000005026 0.000013776 0.000003399 8 1 -0.000006877 0.000003200 0.000004323 9 1 -0.000009501 0.000004346 0.000005917 10 6 -0.000017342 -0.000046457 0.000009350 11 1 -0.000013891 -0.000015224 -0.000002525 12 1 0.000031343 0.000043845 0.000031418 13 1 -0.000004471 0.000018819 -0.000015063 14 6 -0.000000933 0.000013570 -0.000020868 15 1 -0.000009988 -0.000017302 0.000037455 16 1 0.000005781 0.000002792 0.000002029 17 6 0.000016497 -0.000008720 -0.000027563 18 1 0.000005616 0.000010473 0.000008846 19 1 0.000011425 -0.000000547 0.000006561 20 6 0.000008939 0.000001058 0.000016527 21 1 0.000006183 0.000003171 -0.000007466 22 1 0.000015040 -0.000003338 -0.000004169 23 1 0.000011827 0.000006121 0.000000608 24 7 -0.000061684 -0.000012748 -0.000010620 25 8 -0.000017246 0.000052197 0.000000872 26 8 0.000031628 -0.000050829 0.000030475 27 16 0.000062937 -0.000017126 -0.000024601 28 16 -0.000007031 -0.000006627 0.000011227 29 8 0.000010972 -0.000009477 -0.000006937 30 8 -0.000031648 0.000001707 0.000005645 31 9 -0.000013024 -0.000011940 0.000001578 32 9 -0.000038525 -0.000038693 -0.000033583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062937 RMS 0.000020941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060131 RMS 0.000010385 Search for a local minimum. Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.58D-06 DEPred=-2.21D-07 R= 7.17D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 9.2771D-01 7.6578D-02 Trust test= 7.17D+00 RLast= 2.55D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00084 0.00148 0.00192 0.00338 Eigenvalues --- 0.00386 0.00464 0.00588 0.00858 0.01190 Eigenvalues --- 0.01383 0.01929 0.01991 0.02406 0.02747 Eigenvalues --- 0.03561 0.03833 0.04043 0.04475 0.04534 Eigenvalues --- 0.04790 0.04961 0.05266 0.05468 0.05498 Eigenvalues --- 0.05593 0.05633 0.06106 0.06145 0.06209 Eigenvalues --- 0.06629 0.06763 0.07017 0.07483 0.08313 Eigenvalues --- 0.08768 0.08860 0.09710 0.10803 0.10886 Eigenvalues --- 0.11303 0.11484 0.12361 0.12839 0.13697 Eigenvalues --- 0.14126 0.14435 0.15486 0.15770 0.15862 Eigenvalues --- 0.16002 0.16060 0.16080 0.16215 0.16536 Eigenvalues --- 0.17772 0.18460 0.19097 0.21382 0.22839 Eigenvalues --- 0.24832 0.25047 0.25126 0.26328 0.29438 Eigenvalues --- 0.29771 0.29983 0.32614 0.33653 0.34082 Eigenvalues --- 0.34273 0.34372 0.34533 0.34623 0.34650 Eigenvalues --- 0.34675 0.34697 0.34702 0.34722 0.34755 Eigenvalues --- 0.34997 0.35871 0.37812 0.40816 0.44838 Eigenvalues --- 0.51992 0.81208 0.94211 0.99300 1.01116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.95371361D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.18145 -1.52911 -0.07242 0.57577 -0.15569 Iteration 1 RMS(Cart)= 0.00096480 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40520 -0.00001 -0.00006 0.00000 -0.00006 3.40514 R2 3.40936 0.00002 -0.00011 0.00005 -0.00006 3.40930 R3 3.41129 -0.00002 -0.00002 -0.00003 -0.00004 3.41124 R4 3.42385 0.00000 -0.00001 0.00004 0.00003 3.42388 R5 2.06348 -0.00003 -0.00003 0.00000 -0.00004 2.06345 R6 2.06286 0.00000 0.00001 -0.00001 0.00000 2.06286 R7 2.06307 -0.00001 -0.00002 0.00000 -0.00003 2.06304 R8 4.82001 0.00000 0.00143 -0.00132 0.00011 4.82012 R9 2.06260 0.00000 0.00002 0.00000 0.00002 2.06261 R10 2.06239 -0.00001 0.00001 -0.00001 -0.00001 2.06238 R11 2.06287 0.00000 0.00002 0.00000 0.00002 2.06289 R12 2.06002 -0.00002 0.00002 -0.00003 -0.00001 2.06002 R13 2.05527 -0.00001 0.00001 -0.00001 0.00000 2.05527 R14 2.06368 0.00001 0.00000 0.00000 0.00000 2.06368 R15 5.12317 -0.00003 -0.00165 -0.00081 -0.00246 5.12072 R16 2.06077 -0.00001 0.00004 -0.00001 0.00004 2.06081 R17 2.06900 0.00000 0.00001 0.00000 0.00001 2.06901 R18 2.89740 0.00001 -0.00015 0.00007 -0.00008 2.89732 R19 4.57250 -0.00002 0.00037 -0.00013 0.00024 4.57275 R20 4.86801 0.00001 -0.00133 0.00021 -0.00112 4.86689 R21 2.06772 0.00000 0.00003 -0.00001 0.00002 2.06774 R22 2.06316 -0.00001 -0.00003 0.00001 -0.00002 2.06314 R23 2.88610 0.00001 -0.00001 0.00003 0.00002 2.88612 R24 4.79795 -0.00001 -0.00135 -0.00024 -0.00159 4.79636 R25 2.06634 0.00000 0.00002 -0.00001 0.00001 2.06635 R26 2.06607 0.00000 0.00001 -0.00001 0.00000 2.06607 R27 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 R28 3.01446 0.00006 0.00015 0.00008 0.00022 3.01468 R29 3.01005 0.00003 0.00024 -0.00001 0.00023 3.01029 R30 2.73167 0.00005 -0.00004 0.00002 -0.00002 2.73165 R31 2.73602 0.00000 0.00003 -0.00001 0.00002 2.73603 R32 2.73743 0.00001 0.00001 -0.00002 0.00000 2.73743 R33 3.11811 0.00000 0.00015 -0.00004 0.00011 3.11822 R34 2.73630 -0.00002 -0.00001 -0.00003 -0.00003 2.73627 R35 3.12304 0.00002 0.00016 0.00004 0.00020 3.12325 A1 1.90746 0.00000 0.00012 -0.00001 0.00011 1.90757 A2 1.89754 0.00000 0.00021 -0.00009 0.00012 1.89766 A3 1.89880 0.00000 -0.00048 0.00001 -0.00047 1.89833 A4 1.88990 0.00000 0.00008 0.00004 0.00012 1.89002 A5 1.90974 0.00000 0.00015 -0.00001 0.00015 1.90989 A6 1.95988 0.00001 -0.00007 0.00005 -0.00002 1.95986 A7 1.90265 0.00000 -0.00034 -0.00010 -0.00044 1.90222 A8 1.91463 0.00000 -0.00007 0.00000 -0.00007 1.91456 A9 1.91154 0.00000 0.00029 0.00002 0.00031 1.91185 A10 1.90963 -0.00001 -0.00001 -0.00003 -0.00004 1.90959 A11 1.91381 0.00000 0.00010 0.00005 0.00015 1.91397 A12 1.91151 0.00000 0.00002 0.00006 0.00009 1.91160 A13 2.58957 0.00001 0.00053 0.00041 0.00095 2.59051 A14 1.91393 0.00000 0.00000 -0.00005 -0.00005 1.91388 A15 1.91496 0.00001 0.00013 0.00003 0.00016 1.91512 A16 1.91004 0.00000 0.00001 -0.00002 -0.00002 1.91002 A17 1.90933 -0.00001 -0.00005 0.00002 -0.00003 1.90930 A18 1.91009 0.00000 -0.00011 -0.00001 -0.00012 1.90997 A19 1.90543 0.00000 0.00001 0.00004 0.00005 1.90549 A20 1.92458 -0.00001 -0.00012 -0.00002 -0.00014 1.92444 A21 1.91931 -0.00001 -0.00003 -0.00003 -0.00006 1.91925 A22 1.88938 0.00002 0.00005 0.00008 0.00013 1.88951 A23 1.91652 0.00001 -0.00002 0.00002 -0.00001 1.91651 A24 1.90591 -0.00001 0.00011 -0.00013 -0.00002 1.90589 A25 1.90782 0.00000 0.00002 0.00008 0.00009 1.90791 A26 2.98583 0.00001 0.00033 -0.00015 0.00018 2.98601 A27 1.85698 0.00000 -0.00019 0.00001 -0.00017 1.85680 A28 1.84742 0.00000 -0.00009 -0.00003 -0.00012 1.84731 A29 1.99855 -0.00001 0.00008 0.00008 0.00016 1.99871 A30 1.87694 -0.00001 -0.00003 -0.00004 -0.00006 1.87688 A31 1.93489 0.00001 0.00016 -0.00003 0.00013 1.93502 A32 1.94220 0.00000 0.00004 -0.00001 0.00003 1.94223 A33 2.25464 -0.00002 -0.00120 -0.00007 -0.00127 2.25337 A34 2.63305 0.00000 0.00138 -0.00010 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0.00000 0.00037 -0.00022 0.00016 0.05898 D41 -1.36752 0.00001 0.00052 -0.00031 0.00020 -1.36732 D42 -0.19767 0.00001 0.00598 0.00221 0.00819 -0.18948 D43 1.92310 0.00000 0.00580 0.00218 0.00798 1.93108 D44 -2.26962 -0.00001 0.00593 0.00208 0.00801 -2.26160 D45 -0.66662 -0.00001 -0.00624 -0.00228 -0.00853 -0.67515 D46 1.22946 0.00000 0.00117 0.00003 0.00120 1.23066 D47 -0.42839 0.00000 0.00140 0.00030 0.00170 -0.42669 D48 -3.08057 0.00000 0.00096 -0.00001 0.00095 -3.07962 D49 1.54476 0.00000 0.00119 0.00026 0.00145 1.54621 D50 -0.95380 0.00000 0.00109 -0.00006 0.00103 -0.95277 D51 -2.61165 0.00000 0.00132 0.00020 0.00153 -2.61012 D52 1.18179 0.00001 0.00011 -0.00021 -0.00011 1.18169 D53 -0.87272 0.00000 0.00021 -0.00033 -0.00012 -0.87283 D54 -2.97643 0.00000 0.00027 -0.00033 -0.00006 -2.97649 D55 -3.00035 0.00001 0.00004 -0.00016 -0.00012 -3.00047 D56 1.22833 0.00000 0.00014 -0.00027 -0.00013 1.22819 D57 -0.87539 0.00001 0.00020 -0.00028 -0.00008 -0.87547 D58 -0.91224 0.00000 0.00014 -0.00023 -0.00009 -0.91232 D59 -2.96675 0.00000 0.00025 -0.00035 -0.00010 -2.96685 D60 1.21273 0.00000 0.00030 -0.00035 -0.00005 1.21268 D61 0.72510 0.00000 -0.00158 -0.00036 -0.00194 0.72316 D62 -2.57633 0.00000 -0.00156 0.00035 -0.00121 -2.57755 D63 -3.01993 0.00000 0.00024 -0.00050 -0.00026 -3.02019 D64 -0.03817 0.00000 0.00026 0.00020 0.00046 -0.03771 D65 -0.08588 0.00000 -0.00142 -0.00012 -0.00154 -0.08742 D66 2.05570 -0.00001 -0.00201 -0.00042 -0.00242 2.05327 D67 -2.09979 0.00002 0.00031 0.00007 0.00039 -2.09940 D68 0.04179 0.00000 -0.00028 -0.00022 -0.00050 0.04129 D69 -1.54852 -0.00001 -0.00168 0.00023 -0.00144 -1.54996 D70 2.65422 -0.00001 -0.00160 0.00015 -0.00145 2.65277 D71 0.57824 0.00000 -0.00164 0.00023 -0.00141 0.57682 D72 1.04746 0.00001 -0.00009 0.00020 0.00012 1.04757 D73 3.13510 0.00000 -0.00019 0.00017 -0.00003 3.13508 D74 -1.05007 0.00000 -0.00013 0.00019 0.00005 -1.05001 D75 -3.11469 0.00001 0.00004 0.00009 0.00013 -3.11456 D76 -1.02705 0.00000 -0.00007 0.00006 -0.00001 -1.02706 D77 1.07097 0.00000 -0.00001 0.00008 0.00007 1.07104 D78 -1.06962 0.00000 0.00002 0.00005 0.00007 -1.06955 D79 1.01802 -0.00001 -0.00008 0.00001 -0.00007 1.01795 D80 3.11604 -0.00001 -0.00002 0.00003 0.00001 3.11605 D81 1.25439 0.00000 0.00081 0.00074 0.00155 1.25594 D82 -0.06990 0.00000 0.00048 0.00128 0.00176 -0.06814 D83 2.35519 0.00000 0.00063 0.00123 0.00186 2.35705 D84 -1.97411 0.00001 0.00053 0.00128 0.00181 -1.97231 D85 -3.02025 0.00001 0.00042 0.00042 0.00084 -3.01941 D86 -0.59516 0.00001 0.00057 0.00037 0.00094 -0.59422 D87 1.35873 0.00001 0.00046 0.00042 0.00089 1.35961 D88 0.06090 0.00000 -0.00042 -0.00032 -0.00074 0.06016 D89 -2.36141 0.00001 -0.00050 -0.00029 -0.00078 -2.36219 D90 1.96179 0.00000 -0.00051 -0.00033 -0.00084 1.96095 D91 3.07226 0.00000 -0.00021 0.00027 0.00006 3.07232 D92 0.64995 0.00001 -0.00029 0.00030 0.00001 0.64996 D93 -1.31004 0.00000 -0.00031 0.00026 -0.00004 -1.31008 D94 -0.25363 0.00000 0.00016 -0.00114 -0.00098 -0.25461 D95 -2.64733 -0.00001 0.00003 -0.00116 -0.00113 -2.64846 D96 1.62623 -0.00001 0.00009 -0.00110 -0.00102 1.62521 D97 1.09569 -0.00001 -0.00047 0.00033 -0.00014 1.09554 D98 -2.79365 -0.00002 -0.00032 0.00028 -0.00003 -2.79368 D99 -0.78714 -0.00002 -0.00030 0.00023 -0.00006 -0.78720 D100 -0.05692 0.00000 0.00036 0.00030 0.00067 -0.05625 D101 2.33694 -0.00001 0.00052 0.00026 0.00078 2.33771 D102 -1.93974 0.00000 0.00054 0.00021 0.00075 -1.93899 D103 -0.59466 0.00000 0.00059 0.00020 0.00079 -0.59386 D104 1.35545 0.00002 0.00077 0.00022 0.00099 1.35644 D105 -2.72291 0.00001 0.00063 0.00019 0.00082 -2.72209 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004694 0.000006 NO RMS Displacement 0.000966 0.000004 NO Predicted change in Energy=-1.493390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160249 -0.597647 -0.028124 2 6 0 0.101396 -2.343013 0.415901 3 1 0 1.079092 -2.646058 0.796140 4 1 0 -0.653255 -2.500792 1.188711 5 1 0 -0.149712 -2.935836 -0.465771 6 6 0 -1.470118 -0.070964 -0.593255 7 1 0 -2.178289 -0.115496 0.236116 8 1 0 -1.416807 0.952011 -0.969762 9 1 0 -1.807461 -0.730911 -1.394715 10 6 0 1.327482 -0.384739 -1.388570 11 1 0 1.502980 0.675221 -1.573047 12 1 0 2.267387 -0.878253 -1.152138 13 1 0 0.896389 -0.838458 -2.283486 14 6 0 0.629215 0.360830 1.436166 15 1 0 1.576283 -0.052835 1.784311 16 1 0 -0.127516 0.136748 2.195043 17 6 0 0.747624 1.870652 1.197206 18 1 0 -0.241971 2.288610 0.989150 19 1 0 1.370658 2.064269 0.321823 20 6 0 1.366664 2.569414 2.405953 21 1 0 2.368100 2.179635 2.608106 22 1 0 1.455481 3.644683 2.229180 23 1 0 0.760272 2.424305 3.305603 24 7 0 3.770039 0.095381 0.773928 25 8 0 3.853598 2.398655 -0.084715 26 8 0 3.258274 -1.996006 1.951409 27 16 0 4.654920 1.202161 0.041123 28 16 0 4.328879 -1.317941 1.251200 29 8 0 6.044094 1.291877 0.441798 30 8 0 5.677118 -1.345506 1.778563 31 9 0 4.733825 0.612235 -1.497891 32 9 0 4.453262 -2.146089 -0.173682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801922 0.000000 3 H 2.391584 1.091928 0.000000 4 H 2.400924 1.091617 1.782201 0.000000 5 H 2.398903 1.091713 1.785034 1.783291 0.000000 6 C 1.804125 2.941132 3.880722 3.121976 3.157090 7 H 2.402301 3.192353 4.162680 2.987106 3.544303 8 H 2.403170 3.883578 4.721655 4.142930 4.120059 9 H 2.399419 3.085602 4.098759 3.337478 2.910801 10 C 1.805153 2.931593 3.154080 3.878579 3.088973 11 H 2.410375 3.876865 4.101662 4.729029 4.122764 12 H 2.404616 3.048899 2.886689 4.079505 3.247632 13 H 2.384649 3.190985 3.575597 4.149808 2.966043 14 C 1.811837 2.937737 3.106993 3.145608 3.884855 15 H 2.363661 3.048402 2.819307 3.364235 4.043961 16 H 2.358944 3.060549 3.340186 2.871537 4.064627 17 C 2.817613 4.333938 4.546581 4.590432 5.164594 18 H 3.086601 4.679577 5.112085 4.811169 5.424033 19 H 2.945055 4.587374 4.743118 5.068284 5.285156 20 C 4.172582 5.449141 5.465834 5.591846 6.391710 21 H 4.420137 5.513443 5.313387 5.748884 6.477355 22 H 4.976988 6.401095 6.462871 6.579985 7.289899 23 H 4.539378 5.613538 5.666360 5.543995 6.616830 24 N 3.762201 4.419602 3.841507 5.145648 5.107795 25 O 4.756244 6.067375 5.824339 6.777752 6.680455 26 O 3.933411 3.527617 2.550696 4.017036 4.282570 27 S 4.842125 5.783017 5.307107 6.573092 6.361166 28 S 4.419613 4.429459 3.540070 5.121007 5.061951 29 O 6.197642 6.966258 6.346979 7.732833 7.553838 30 O 5.853140 5.825851 4.878364 6.461906 6.443456 31 F 4.953951 5.818546 5.407044 6.777123 6.123970 32 F 4.566051 4.396035 3.546202 5.297022 4.679357 6 7 8 9 10 6 C 0.000000 7 H 1.091488 0.000000 8 H 1.091365 1.781451 0.000000 9 H 1.091635 1.782093 1.779163 0.000000 10 C 2.925328 3.873309 3.081140 3.154004 0.000000 11 H 3.218089 4.177326 2.994282 3.601115 1.090113 12 H 3.864325 4.719437 4.117816 4.084721 1.087602 13 H 3.007704 4.040386 3.206638 2.848208 1.092051 14 C 2.951643 3.090160 3.213128 3.891423 3.003762 15 H 3.864416 4.061730 4.189656 4.692091 3.199881 16 H 3.101666 2.847226 3.513249 4.057266 3.902723 17 C 3.448768 3.664621 3.197563 4.473773 3.479837 18 H 3.095148 3.177439 2.646521 4.153442 3.906857 19 H 3.669686 4.165783 3.267303 4.567272 2.987465 20 C 4.900426 4.948093 4.664670 5.950822 4.809049 21 H 5.481408 5.618151 5.351048 6.475273 4.861308 22 H 5.507386 5.596029 5.072844 6.551734 5.416709 23 H 5.138298 4.950503 5.018572 6.216239 5.499793 24 N 5.418128 5.976313 5.538740 6.041049 3.297423 25 O 5.890635 6.542748 5.536538 6.599838 3.978515 26 O 5.704279 6.002897 6.251434 6.201507 4.180862 27 S 6.288034 6.961824 6.160384 6.896431 3.954000 28 S 6.211710 6.694738 6.564927 6.708215 4.104588 29 O 7.706625 8.344495 7.600859 8.313325 5.329890 30 O 7.637602 8.099351 7.947052 8.152689 5.465633 31 F 6.306666 7.163358 6.182608 6.678556 3.550927 32 F 6.290359 6.947569 6.685034 6.533782 3.787982 11 12 13 14 15 11 H 0.000000 12 H 1.781786 0.000000 13 H 1.778735 1.777967 0.000000 14 C 3.149234 3.304278 3.917331 0.000000 15 H 3.436174 3.127566 4.198384 1.090533 0.000000 16 H 4.140890 4.239034 4.696449 1.094874 1.762831 17 C 3.110293 3.922445 4.413233 1.533194 2.175126 18 H 3.494672 4.572856 4.667394 2.162203 3.069314 19 H 2.353189 3.411029 3.929171 2.166379 2.581333 20 C 4.408967 5.035644 5.815976 2.522332 2.703066 21 H 4.527000 4.847706 5.933168 2.775827 2.507894 22 H 4.824613 5.705212 6.385553 3.477826 3.726142 23 H 5.235660 5.748890 6.473180 2.787454 3.019342 24 N 3.314221 2.629763 4.298569 3.220838 2.419794 25 O 3.272730 3.793887 4.904954 4.106392 3.832652 26 O 4.757973 3.444305 4.985254 3.568208 2.575448 27 S 3.580214 3.384125 4.867698 4.342843 3.753894 28 S 4.464837 3.196734 4.950343 4.066940 3.075953 29 O 5.006155 4.638277 6.201964 5.583595 4.855092 30 O 5.721892 4.520354 6.293862 5.339489 4.299753 31 F 3.232333 2.902484 4.177030 5.051704 4.602742 32 F 4.315342 2.709766 4.337339 4.847638 4.061090 16 17 18 19 20 16 H 0.000000 17 C 2.183569 0.000000 18 H 2.469369 1.094199 0.000000 19 H 3.077143 1.091766 1.759609 0.000000 20 C 2.862676 1.527268 2.161917 2.144477 0.000000 21 H 3.251478 2.170727 3.073331 2.497056 1.093466 22 H 3.848720 2.170994 2.501589 2.478490 1.093316 23 H 2.693404 2.179915 2.527619 3.066780 1.094595 24 N 4.148760 3.530686 4.577422 3.136550 3.815829 25 O 5.114957 3.401350 4.235443 2.538125 3.523837 26 O 4.008936 4.671535 5.615656 4.764922 4.962646 27 S 5.352211 4.129210 5.104769 3.407110 4.274860 28 S 4.781885 4.795356 5.828255 4.588481 5.021922 29 O 6.518969 5.381285 6.388089 4.738353 5.231478 30 O 6.005356 5.914521 6.990391 5.682803 5.856639 31 F 6.123437 4.973627 5.809832 4.090313 5.514374 32 F 5.639657 5.634297 6.562312 5.241668 6.198191 21 22 23 24 25 21 H 0.000000 22 H 1.767152 0.000000 23 H 1.769599 1.769555 0.000000 24 N 3.110265 4.480232 4.570772 0.000000 25 O 3.083173 3.557761 4.589508 2.459537 0.000000 26 O 4.319680 5.928287 5.254808 2.454030 4.879883 27 S 3.574129 4.581476 5.226734 1.595299 1.445528 28 S 4.233071 5.817259 5.564166 1.592975 3.977895 29 O 4.358203 5.457637 6.115763 2.590992 2.510070 30 O 4.905543 6.551889 6.381120 2.592758 4.562430 31 F 4.991253 5.816729 6.492016 2.521345 2.441959 32 F 5.549606 6.949351 6.828770 2.527637 4.584999 26 27 28 29 30 26 O 0.000000 27 S 3.978452 0.000000 28 S 1.447847 2.814516 0.000000 29 O 4.566168 1.448584 3.226181 0.000000 30 O 2.510743 3.248721 1.447970 2.979496 0.000000 31 F 4.569227 1.650091 3.383350 2.437439 3.931628 32 F 2.442649 3.361188 1.652752 3.837861 2.439266 31 32 31 F 0.000000 32 F 3.072555 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.629483 -0.454328 -0.368219 2 6 0 -2.737814 -2.199152 0.068558 3 1 0 -1.756217 -2.544072 0.399926 4 1 0 -3.460614 -2.332172 0.875710 5 1 0 -3.054401 -2.774859 -0.803321 6 6 0 -4.262211 0.141655 -0.851819 7 1 0 -4.931342 0.119501 0.010225 8 1 0 -4.185469 1.164417 -1.224843 9 1 0 -4.663768 -0.498245 -1.639821 10 6 0 -1.520634 -0.278469 -1.781762 11 1 0 -1.311308 0.774913 -1.968622 12 1 0 -0.591313 -0.811114 -1.593268 13 1 0 -2.011846 -0.707853 -2.657499 14 6 0 -2.052928 0.473657 1.077181 15 1 0 -1.107908 0.019680 1.377352 16 1 0 -2.781153 0.274577 1.870153 17 6 0 -1.884945 1.979223 0.841092 18 1 0 -2.865569 2.438163 0.682906 19 1 0 -1.296933 2.154101 -0.062021 20 6 0 -1.181291 2.643565 2.022646 21 1 0 -0.187987 2.212348 2.174524 22 1 0 -1.057490 3.715672 1.847711 23 1 0 -1.749573 2.516306 2.949468 24 7 0 1.039492 0.087033 0.264005 25 8 0 1.175360 2.391373 -0.585039 26 8 0 0.500011 -1.990738 1.453162 27 16 0 1.932623 1.162726 -0.504227 28 16 0 1.562683 -1.351110 0.706257 29 8 0 3.341780 1.193542 -0.169983 30 8 0 2.932260 -1.436768 1.168360 31 9 0 1.914246 0.581506 -2.048457 32 9 0 1.585472 -2.173026 -0.727452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015375 0.2830902 0.2391327 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.7868510512 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.7157117386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.7393623326 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000069 0.000114 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 280. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 2292 982. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-12 for 2030 2001. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405780 A.U. after 8 cycles NFock= 8 Conv=0.68D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000054077 0.000004624 0.000014199 2 6 0.000004468 0.000002197 -0.000003856 3 1 -0.000022895 0.000000076 -0.000020994 4 1 -0.000000399 0.000010072 0.000005980 5 1 -0.000009858 0.000007118 0.000005123 6 6 -0.000016762 0.000020111 -0.000009300 7 1 -0.000001836 0.000009209 0.000002923 8 1 -0.000003077 0.000005941 0.000008342 9 1 -0.000004664 0.000010768 0.000002104 10 6 -0.000020098 -0.000046813 0.000012907 11 1 -0.000005136 -0.000008067 -0.000004100 12 1 0.000018547 0.000041736 0.000016170 13 1 -0.000007028 0.000015635 -0.000010775 14 6 -0.000003366 -0.000002115 -0.000027453 15 1 -0.000018884 0.000004580 0.000038329 16 1 0.000006458 0.000006824 0.000002919 17 6 0.000010869 0.000007492 -0.000022243 18 1 0.000006372 0.000010233 0.000009581 19 1 0.000007777 -0.000009915 0.000001126 20 6 0.000015728 0.000000707 0.000012452 21 1 0.000005700 0.000002336 -0.000004882 22 1 0.000013095 -0.000001927 -0.000003217 23 1 0.000010532 0.000004512 -0.000002486 24 7 -0.000003897 -0.000035517 0.000004818 25 8 -0.000035975 0.000048883 0.000004455 26 8 0.000022715 -0.000003582 0.000013820 27 16 0.000058828 -0.000030473 -0.000040802 28 16 -0.000027172 -0.000026769 -0.000019836 29 8 0.000001559 -0.000014409 -0.000001259 30 8 -0.000021741 0.000002583 -0.000002034 31 9 -0.000011322 -0.000009386 0.000020074 32 9 -0.000022614 -0.000026663 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058828 RMS 0.000018243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058748 RMS 0.000007848 Search for a local minimum. Step number 35 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -7.60D-07 DEPred=-1.49D-07 R= 5.09D+00 Trust test= 5.09D+00 RLast= 1.98D-02 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00089 0.00132 0.00189 0.00348 Eigenvalues --- 0.00388 0.00467 0.00572 0.00864 0.01094 Eigenvalues --- 0.01425 0.01498 0.02053 0.02387 0.02720 Eigenvalues --- 0.03554 0.03923 0.04032 0.04487 0.04703 Eigenvalues --- 0.04774 0.04976 0.05259 0.05457 0.05497 Eigenvalues --- 0.05537 0.05632 0.06087 0.06132 0.06284 Eigenvalues --- 0.06586 0.06709 0.07063 0.07465 0.08350 Eigenvalues --- 0.08641 0.08848 0.09701 0.10811 0.10875 Eigenvalues --- 0.11423 0.11486 0.12400 0.12648 0.13709 Eigenvalues --- 0.14084 0.14443 0.15395 0.15754 0.15865 Eigenvalues --- 0.15992 0.16057 0.16078 0.16175 0.16545 Eigenvalues --- 0.17786 0.18488 0.19026 0.21447 0.22875 Eigenvalues --- 0.24835 0.25012 0.25151 0.26287 0.29441 Eigenvalues --- 0.29762 0.30040 0.32603 0.33777 0.34083 Eigenvalues --- 0.34277 0.34373 0.34535 0.34623 0.34650 Eigenvalues --- 0.34675 0.34695 0.34699 0.34720 0.34761 Eigenvalues --- 0.35024 0.36042 0.37506 0.41079 0.44616 Eigenvalues --- 0.50330 0.81217 0.94327 0.99277 1.00875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.48023117D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17560 0.29190 -0.80025 0.26598 0.06677 Iteration 1 RMS(Cart)= 0.00076669 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40514 0.00000 -0.00003 0.00003 -0.00001 3.40513 R2 3.40930 0.00002 -0.00003 0.00003 0.00000 3.40930 R3 3.41124 -0.00002 -0.00003 -0.00001 -0.00004 3.41121 R4 3.42388 -0.00001 0.00002 -0.00002 0.00000 3.42388 R5 2.06345 -0.00002 -0.00003 0.00000 -0.00003 2.06342 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06304 0.00000 -0.00002 0.00000 -0.00002 2.06302 R8 4.82012 0.00001 0.00042 0.00129 0.00171 4.82183 R9 2.06261 0.00000 0.00001 -0.00001 0.00000 2.06262 R10 2.06238 -0.00001 0.00000 0.00000 -0.00001 2.06237 R11 2.06289 0.00000 0.00001 0.00000 0.00001 2.06290 R12 2.06002 -0.00001 -0.00001 0.00001 0.00001 2.06002 R13 2.05527 -0.00001 0.00000 -0.00002 -0.00002 2.05525 R14 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R15 5.12072 -0.00001 -0.00065 -0.00061 -0.00127 5.11945 R16 2.06081 -0.00001 0.00002 0.00000 0.00002 2.06082 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 R18 2.89732 0.00001 -0.00006 -0.00002 -0.00008 2.89724 R19 4.57275 0.00000 -0.00017 0.00095 0.00078 4.57353 R20 4.86689 0.00000 -0.00010 -0.00128 -0.00137 4.86552 R21 2.06774 0.00000 0.00001 0.00000 0.00001 2.06775 R22 2.06314 -0.00001 -0.00002 -0.00003 -0.00005 2.06309 R23 2.88612 0.00001 0.00000 0.00003 0.00003 2.88615 R24 4.79636 -0.00001 -0.00109 -0.00135 -0.00244 4.79392 R25 2.06635 0.00000 0.00001 0.00000 0.00000 2.06636 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06849 0.00000 0.00000 0.00000 -0.00001 2.06848 R28 3.01468 0.00003 0.00010 0.00004 0.00015 3.01482 R29 3.01029 0.00000 0.00011 -0.00003 0.00009 3.01037 R30 2.73165 0.00006 0.00000 0.00003 0.00003 2.73168 R31 2.73603 -0.00002 0.00002 -0.00002 -0.00001 2.73603 R32 2.73743 0.00000 0.00001 -0.00001 0.00000 2.73743 R33 3.11822 -0.00002 0.00006 -0.00005 0.00001 3.11823 R34 2.73627 -0.00002 -0.00001 -0.00001 -0.00001 2.73626 R35 3.12325 0.00000 0.00010 0.00000 0.00010 3.12335 A1 1.90757 0.00000 0.00004 0.00002 0.00006 1.90763 A2 1.89766 -0.00001 0.00009 -0.00001 0.00009 1.89775 A3 1.89833 0.00001 -0.00021 -0.00001 -0.00022 1.89811 A4 1.89002 0.00000 0.00004 -0.00003 0.00002 1.89004 A5 1.90989 -0.00001 0.00006 -0.00003 0.00003 1.90992 A6 1.95986 0.00001 -0.00002 0.00004 0.00003 1.95989 A7 1.90222 0.00001 -0.00019 -0.00005 -0.00023 1.90198 A8 1.91456 0.00000 -0.00005 0.00002 -0.00003 1.91453 A9 1.91185 0.00000 0.00015 0.00001 0.00015 1.91200 A10 1.90959 -0.00001 -0.00001 -0.00003 -0.00005 1.90955 A11 1.91397 0.00000 0.00007 0.00001 0.00009 1.91405 A12 1.91160 0.00000 0.00003 0.00004 0.00007 1.91167 A13 2.59051 -0.00001 0.00022 -0.00004 0.00018 2.59069 A14 1.91388 0.00000 -0.00001 -0.00001 -0.00001 1.91387 A15 1.91512 0.00000 0.00009 -0.00001 0.00008 1.91520 A16 1.91002 0.00000 -0.00001 -0.00001 -0.00002 1.91000 A17 1.90930 0.00000 -0.00003 0.00001 -0.00001 1.90929 A18 1.90997 0.00000 -0.00006 0.00002 -0.00004 1.90993 A19 1.90549 0.00000 0.00002 -0.00001 0.00001 1.90550 A20 1.92444 0.00000 -0.00009 0.00000 -0.00009 1.92435 A21 1.91925 -0.00001 0.00000 0.00002 0.00002 1.91928 A22 1.88951 0.00001 0.00007 0.00002 0.00008 1.88959 A23 1.91651 0.00001 0.00003 -0.00005 -0.00002 1.91649 A24 1.90589 -0.00001 -0.00003 -0.00007 -0.00010 1.90579 A25 1.90791 0.00000 0.00002 0.00008 0.00010 1.90802 A26 2.98601 0.00000 0.00004 -0.00029 -0.00025 2.98576 A27 1.85680 0.00000 -0.00005 0.00003 -0.00002 1.85678 A28 1.84731 0.00001 -0.00005 0.00001 -0.00004 1.84726 A29 1.99871 -0.00001 0.00005 0.00000 0.00005 1.99876 A30 1.87688 -0.00001 -0.00002 -0.00004 -0.00006 1.87682 A31 1.93502 0.00001 0.00005 -0.00001 0.00004 1.93507 A32 1.94223 0.00000 0.00002 0.00000 0.00002 1.94225 A33 2.25337 -0.00001 -0.00055 -0.00085 -0.00140 2.25197 A34 2.63434 0.00000 0.00049 0.00066 0.00114 2.63548 A35 1.02538 0.00000 0.00012 0.00007 0.00019 1.02557 A36 1.91340 0.00000 0.00002 0.00001 0.00003 1.91343 A37 1.92163 0.00000 0.00000 -0.00005 -0.00005 1.92158 A38 1.93746 0.00001 0.00005 0.00000 0.00005 1.93751 A39 1.87121 0.00000 0.00001 0.00003 0.00005 1.87125 A40 1.92016 0.00000 0.00001 0.00002 0.00003 1.92019 A41 1.89878 -0.00001 -0.00010 -0.00001 -0.00010 1.89868 A42 2.36037 0.00000 0.00041 0.00110 0.00151 2.36188 A43 1.93311 0.00000 -0.00002 0.00000 -0.00002 1.93309 A44 1.93364 0.00000 -0.00004 -0.00001 -0.00005 1.93359 A45 1.94474 0.00000 0.00007 0.00001 0.00008 1.94482 A46 1.88186 0.00000 -0.00003 -0.00001 -0.00005 1.88181 A47 1.88405 0.00000 0.00001 0.00001 0.00003 1.88408 A48 1.88417 0.00000 0.00001 0.00000 0.00001 1.88418 A49 2.39966 -0.00001 0.00038 0.00049 0.00087 2.40053 A50 1.70984 -0.00001 -0.00014 -0.00046 -0.00059 1.70925 A51 2.16346 0.00001 -0.00025 -0.00004 -0.00029 2.16317 A52 2.00347 -0.00001 -0.00042 -0.00029 -0.00071 2.00276 A53 1.16466 0.00000 -0.00034 -0.00023 -0.00057 1.16409 A54 2.13182 -0.00002 -0.00052 -0.00057 -0.00109 2.13073 A55 1.66915 -0.00001 -0.00014 0.00038 0.00024 1.66939 A56 1.88258 0.00000 0.00004 0.00002 0.00005 1.88263 A57 2.03515 0.00000 -0.00002 -0.00003 -0.00004 2.03510 A58 1.77922 -0.00002 -0.00006 0.00004 -0.00001 1.77921 A59 2.09951 0.00000 0.00003 -0.00004 -0.00002 2.09949 A60 1.81443 0.00000 0.00000 0.00000 0.00001 1.81444 A61 1.80726 0.00001 -0.00001 0.00003 0.00002 1.80727 A62 1.87653 0.00001 0.00016 0.00003 0.00019 1.87673 A63 2.04055 -0.00001 -0.00003 -0.00003 -0.00006 2.04049 A64 1.78509 0.00000 -0.00010 0.00003 -0.00007 1.78503 A65 2.09840 0.00000 -0.00008 0.00001 -0.00007 2.09833 A66 1.81103 0.00000 -0.00006 -0.00005 -0.00011 1.81092 A67 1.80738 0.00000 0.00008 0.00000 0.00008 1.80746 A68 1.58695 -0.00001 0.00002 0.00005 0.00006 1.58701 D1 -3.10098 0.00000 -0.00022 0.00052 0.00030 -3.10068 D2 -1.01062 0.00000 -0.00038 0.00046 0.00008 -1.01054 D3 1.08813 0.00000 -0.00027 0.00052 0.00025 1.08838 D4 1.12235 0.00001 -0.00034 0.00054 0.00020 1.12255 D5 -3.07047 0.00000 -0.00051 0.00048 -0.00002 -3.07049 D6 -0.97172 0.00000 -0.00040 0.00055 0.00014 -0.97158 D7 -1.01675 0.00000 -0.00025 0.00049 0.00025 -1.01651 D8 1.07361 -0.00001 -0.00041 0.00044 0.00003 1.07364 D9 -3.11083 0.00000 -0.00031 0.00050 0.00019 -3.11063 D10 1.15488 0.00000 0.00068 -0.00039 0.00029 1.15517 D11 -3.03077 0.00000 0.00070 -0.00038 0.00032 -3.03046 D12 -0.94032 0.00000 0.00077 -0.00041 0.00036 -0.93995 D13 -3.06368 -0.00001 0.00084 -0.00040 0.00044 -3.06324 D14 -0.96615 -0.00001 0.00086 -0.00039 0.00046 -0.96568 D15 1.12431 0.00000 0.00093 -0.00042 0.00051 1.12482 D16 -0.92220 0.00000 0.00088 -0.00038 0.00051 -0.92169 D17 1.17534 0.00000 0.00090 -0.00037 0.00053 1.17587 D18 -3.01739 0.00000 0.00098 -0.00040 0.00058 -3.01682 D19 -2.98506 0.00000 -0.00006 -0.00015 -0.00022 -2.98528 D20 -0.86925 0.00000 -0.00008 -0.00020 -0.00028 -0.86953 D21 1.21415 0.00000 -0.00002 -0.00008 -0.00009 1.21405 D22 1.22720 0.00000 -0.00018 -0.00016 -0.00034 1.22685 D23 -2.94018 0.00000 -0.00020 -0.00021 -0.00041 -2.94059 D24 -0.85678 0.00001 -0.00014 -0.00009 -0.00022 -0.85700 D25 -0.88359 0.00000 -0.00028 -0.00014 -0.00042 -0.88401 D26 1.23222 0.00001 -0.00030 -0.00018 -0.00048 1.23174 D27 -2.96756 0.00001 -0.00023 -0.00006 -0.00030 -2.96786 D28 0.97669 0.00000 -0.00032 -0.00043 -0.00075 0.97594 D29 -1.01649 0.00000 -0.00025 -0.00040 -0.00065 -1.01714 D30 3.12058 0.00000 -0.00026 -0.00041 -0.00067 3.11990 D31 3.05947 0.00000 -0.00036 -0.00042 -0.00079 3.05869 D32 1.06629 0.00000 -0.00029 -0.00039 -0.00069 1.06560 D33 -1.07983 0.00000 -0.00031 -0.00041 -0.00071 -1.08054 D34 -1.12440 0.00000 -0.00028 -0.00044 -0.00072 -1.12512 D35 -3.11758 0.00000 -0.00021 -0.00042 -0.00062 -3.11821 D36 1.01949 0.00000 -0.00022 -0.00043 -0.00065 1.01884 D37 0.47471 0.00000 0.00097 -0.00085 0.00012 0.47482 D38 -1.61873 0.00000 0.00115 -0.00083 0.00032 -1.61841 D39 2.56747 0.00000 0.00107 -0.00086 0.00021 2.56768 D40 0.05898 0.00000 -0.00070 0.00082 0.00012 0.05910 D41 -1.36732 -0.00001 -0.00055 0.00018 -0.00037 -1.36769 D42 -0.18948 0.00000 0.00208 0.00287 0.00495 -0.18453 D43 1.93108 0.00000 0.00198 0.00285 0.00484 1.93592 D44 -2.26160 0.00000 0.00199 0.00279 0.00477 -2.25683 D45 -0.67515 -0.00001 -0.00221 -0.00357 -0.00578 -0.68093 D46 1.23066 -0.00001 0.00034 0.00019 0.00054 1.23119 D47 -0.42669 0.00000 0.00063 0.00099 0.00161 -0.42508 D48 -3.07962 0.00000 0.00025 0.00020 0.00045 -3.07917 D49 1.54621 0.00000 0.00053 0.00099 0.00153 1.54774 D50 -0.95277 0.00000 0.00028 0.00018 0.00046 -0.95231 D51 -2.61012 0.00001 0.00057 0.00097 0.00153 -2.60859 D52 1.18169 0.00001 0.00008 0.00014 0.00022 1.18191 D53 -0.87283 0.00001 0.00005 0.00013 0.00018 -0.87265 D54 -2.97649 0.00001 0.00014 0.00017 0.00031 -2.97618 D55 -3.00047 0.00001 0.00009 0.00018 0.00026 -3.00021 D56 1.22819 0.00000 0.00006 0.00017 0.00022 1.22842 D57 -0.87547 0.00001 0.00015 0.00021 0.00035 -0.87511 D58 -0.91232 0.00000 0.00011 0.00012 0.00023 -0.91210 D59 -2.96685 0.00000 0.00008 0.00011 0.00018 -2.96666 D60 1.21268 0.00000 0.00016 0.00015 0.00032 1.21300 D61 0.72316 0.00000 -0.00051 -0.00048 -0.00099 0.72217 D62 -2.57755 0.00000 -0.00058 -0.00058 -0.00116 -2.57871 D63 -3.02019 0.00000 0.00013 0.00031 0.00044 -3.01975 D64 -0.03771 0.00000 0.00006 0.00021 0.00027 -0.03744 D65 -0.08742 0.00000 -0.00045 -0.00098 -0.00143 -0.08885 D66 2.05327 -0.00001 -0.00091 -0.00174 -0.00265 2.05063 D67 -2.09940 0.00001 0.00040 0.00053 0.00093 -2.09847 D68 0.04129 0.00000 -0.00006 -0.00023 -0.00029 0.04100 D69 -1.54996 -0.00001 -0.00057 -0.00057 -0.00115 -1.55111 D70 2.65277 0.00000 -0.00061 -0.00057 -0.00118 2.65160 D71 0.57682 0.00000 -0.00057 -0.00061 -0.00118 0.57564 D72 1.04757 0.00000 0.00003 0.00005 0.00007 1.04765 D73 3.13508 0.00000 -0.00005 0.00002 -0.00003 3.13505 D74 -1.05001 0.00000 -0.00002 0.00002 0.00000 -1.05001 D75 -3.11456 0.00000 0.00009 0.00007 0.00016 -3.11440 D76 -1.02706 0.00000 0.00001 0.00005 0.00006 -1.02700 D77 1.07104 0.00000 0.00004 0.00005 0.00009 1.07113 D78 -1.06955 0.00000 0.00006 0.00012 0.00017 -1.06938 D79 1.01795 0.00000 -0.00002 0.00009 0.00007 1.01802 D80 3.11605 0.00000 0.00001 0.00009 0.00010 3.11615 D81 1.25594 0.00001 0.00038 -0.00066 -0.00028 1.25566 D82 -0.06814 0.00000 0.00029 -0.00047 -0.00018 -0.06832 D83 2.35705 0.00000 0.00036 -0.00055 -0.00019 2.35685 D84 -1.97231 0.00000 0.00030 -0.00050 -0.00020 -1.97250 D85 -3.01941 0.00000 0.00035 -0.00034 0.00001 -3.01940 D86 -0.59422 0.00000 0.00042 -0.00042 -0.00001 -0.59423 D87 1.35961 0.00000 0.00036 -0.00037 -0.00001 1.35960 D88 0.06016 0.00000 -0.00008 -0.00035 -0.00044 0.05972 D89 -2.36219 0.00001 -0.00011 -0.00038 -0.00049 -2.36268 D90 1.96095 0.00000 -0.00013 -0.00038 -0.00052 1.96043 D91 3.07232 0.00000 -0.00007 -0.00036 -0.00043 3.07189 D92 0.64996 0.00000 -0.00009 -0.00039 -0.00048 0.64948 D93 -1.31008 0.00000 -0.00012 -0.00039 -0.00051 -1.31059 D94 -0.25461 0.00000 -0.00009 0.00102 0.00094 -0.25368 D95 -2.64846 0.00000 -0.00014 0.00110 0.00096 -2.64749 D96 1.62521 -0.00002 -0.00014 0.00108 0.00095 1.62616 D97 1.09554 0.00000 -0.00033 0.00037 0.00005 1.09559 D98 -2.79368 -0.00001 -0.00027 0.00038 0.00011 -2.79357 D99 -0.78720 0.00000 -0.00025 0.00035 0.00009 -0.78711 D100 -0.05625 0.00000 0.00008 0.00030 0.00038 -0.05587 D101 2.33771 -0.00001 0.00014 0.00031 0.00044 2.33816 D102 -1.93899 -0.00001 0.00015 0.00027 0.00043 -1.93857 D103 -0.59386 0.00000 0.00037 0.00061 0.00098 -0.59288 D104 1.35644 0.00002 0.00049 0.00064 0.00113 1.35757 D105 -2.72209 0.00001 0.00041 0.00063 0.00104 -2.72105 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003155 0.000006 NO RMS Displacement 0.000767 0.000004 NO Predicted change in Energy=-1.014493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160236 -0.597638 -0.028318 2 6 0 0.101411 -2.342996 0.415719 3 1 0 1.079053 -2.645669 0.796351 4 1 0 -0.653410 -2.500786 1.188360 5 1 0 -0.149281 -2.936000 -0.465937 6 6 0 -1.470040 -0.070949 -0.593709 7 1 0 -2.178267 -0.115200 0.235632 8 1 0 -1.416680 0.951908 -0.970520 9 1 0 -1.807402 -0.731131 -1.394974 10 6 0 1.327746 -0.384509 -1.388467 11 1 0 1.502916 0.675512 -1.572924 12 1 0 2.267762 -0.877652 -1.151739 13 1 0 0.897037 -0.838307 -2.283530 14 6 0 0.628871 0.360555 1.436264 15 1 0 1.575488 -0.053692 1.784971 16 1 0 -0.128423 0.136810 2.194682 17 6 0 0.748240 1.870291 1.197492 18 1 0 -0.241028 2.288869 0.989114 19 1 0 1.371729 2.063567 0.322392 20 6 0 1.367367 2.568642 2.406454 21 1 0 2.368555 2.178314 2.608791 22 1 0 1.456857 3.643859 2.229702 23 1 0 0.760711 2.423879 3.305978 24 7 0 3.769200 0.095906 0.773709 25 8 0 3.852870 2.398769 -0.086385 26 8 0 3.258431 -1.995002 1.952905 27 16 0 4.654148 1.202309 0.040249 28 16 0 4.328464 -1.317051 1.251718 29 8 0 6.043288 1.292246 0.440996 30 8 0 5.676962 -1.343998 1.778433 31 9 0 4.733153 0.611425 -1.498395 32 9 0 4.452184 -2.146140 -0.172738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801917 0.000000 3 H 2.391388 1.091913 0.000000 4 H 2.400896 1.091617 1.782159 0.000000 5 H 2.399009 1.091704 1.785068 1.783327 0.000000 6 C 1.804125 2.941191 3.880634 3.121981 3.157411 7 H 2.402293 3.192560 4.162668 2.987290 3.544840 8 H 2.403227 3.883639 4.721554 4.142999 4.120283 9 H 2.399409 3.085496 4.098656 3.337213 2.911000 10 C 1.805133 2.931664 3.154064 3.878614 3.089138 11 H 2.410291 3.876894 4.101629 4.728985 4.122886 12 H 2.404609 3.049136 2.886861 4.079690 3.247955 13 H 2.384696 3.191090 3.575661 4.149909 2.966267 14 C 1.811837 2.937501 3.106370 3.145310 3.884734 15 H 2.363649 3.047732 2.818184 3.363362 4.043404 16 H 2.358912 3.060551 3.339987 2.871447 4.064663 17 C 2.817629 4.333745 4.545794 4.590318 5.164588 18 H 3.086763 4.679768 5.111696 4.811503 5.424467 19 H 2.944949 4.586961 4.742066 5.067979 5.284940 20 C 4.172602 5.448840 5.464851 5.591637 6.391552 21 H 4.420060 5.512872 5.312115 5.748381 6.476855 22 H 4.976965 6.400797 6.461841 6.579840 7.289766 23 H 4.539566 5.613499 5.665675 5.544039 6.616927 24 N 3.761499 4.419171 3.841046 5.145311 5.107217 25 O 4.755773 6.067115 5.824056 6.777697 6.679897 26 O 3.934042 3.528571 2.551602 4.017816 4.283546 27 S 4.841462 5.782524 5.306593 6.572766 6.360405 28 S 4.419296 4.429383 3.539952 5.120968 5.061772 29 O 6.196952 6.965739 6.346422 7.732491 7.553046 30 O 5.852834 5.825955 4.878483 6.462194 6.443350 31 F 4.953234 5.817686 5.406197 6.776398 6.122773 32 F 4.565033 4.394799 3.544951 5.295796 4.677961 6 7 8 9 10 6 C 0.000000 7 H 1.091490 0.000000 8 H 1.091362 1.781443 0.000000 9 H 1.091640 1.782074 1.779171 0.000000 10 C 2.925331 3.873286 3.081000 3.154257 0.000000 11 H 3.217846 4.176985 2.993881 3.601182 1.090116 12 H 3.864366 4.719460 4.117674 4.085044 1.087594 13 H 3.007887 4.040613 3.206579 2.848685 1.092054 14 C 2.951680 3.089965 3.213500 3.891415 3.003772 15 H 3.864409 4.061393 4.190111 4.692006 3.200238 16 H 3.101326 2.846620 3.513188 4.056836 3.902711 17 C 3.449287 3.664941 3.198528 4.474325 3.479530 18 H 3.095891 3.178078 2.647600 4.154252 3.906519 19 H 3.670293 4.166176 3.268429 4.567993 2.986979 20 C 4.900949 4.948434 4.665694 5.951346 4.808752 21 H 5.481788 5.618334 5.351966 6.475617 4.861009 22 H 5.508010 5.596514 5.073976 6.552420 5.416232 23 H 5.138869 4.950913 5.019577 6.216771 5.499670 24 N 5.417315 5.975488 5.537907 6.040336 3.296437 25 O 5.889844 6.542045 5.535635 6.599042 3.977224 26 O 5.704880 6.003363 6.251988 6.202283 4.181626 27 S 6.287191 6.961027 6.159489 6.895628 3.952743 28 S 6.211362 6.694358 6.564541 6.707990 4.104208 29 O 7.705778 8.343683 7.599956 8.312531 5.328675 30 O 7.637234 8.099061 7.946551 8.152411 5.464938 31 F 6.305845 7.162580 6.181829 6.677724 3.549756 32 F 6.289385 6.946535 6.684154 6.532880 3.787275 11 12 13 14 15 11 H 0.000000 12 H 1.781770 0.000000 13 H 1.778679 1.778028 0.000000 14 C 3.149343 3.304070 3.917403 0.000000 15 H 3.436926 3.127687 4.198645 1.090541 0.000000 16 H 4.140811 4.239029 4.696467 1.094876 1.762800 17 C 3.110022 3.921610 4.413180 1.533155 2.175127 18 H 3.494038 4.572104 4.667400 2.162190 3.069318 19 H 2.352898 3.409796 3.928999 2.166286 2.581364 20 C 4.408827 5.034719 5.815880 2.522359 2.702996 21 H 4.527083 4.846718 5.932973 2.775891 2.507884 22 H 4.824227 5.704014 6.385333 3.477814 3.726089 23 H 5.235583 5.748265 6.473255 2.787564 3.019218 24 N 3.313408 2.628590 4.297532 3.220354 2.420207 25 O 3.271345 3.792425 4.903372 4.106939 3.834450 26 O 4.758671 3.445100 4.986131 3.567934 2.574721 27 S 3.579121 3.382590 4.866205 4.342841 3.754963 28 S 4.464597 3.196275 4.949936 4.066375 3.075600 29 O 5.005119 4.636795 6.200500 5.583415 4.855827 30 O 5.721247 4.519516 6.293087 5.339082 4.299653 31 F 3.231732 2.900978 4.175397 5.051761 4.603664 32 F 4.315138 2.709096 4.336466 4.846661 4.060338 16 17 18 19 20 16 H 0.000000 17 C 2.183548 0.000000 18 H 2.469298 1.094204 0.000000 19 H 3.077063 1.091739 1.759621 0.000000 20 C 2.862873 1.527285 2.161958 2.144396 0.000000 21 H 3.251788 2.170729 3.073354 2.496888 1.093469 22 H 3.848862 2.170977 2.501573 2.478387 1.093317 23 H 2.693738 2.179983 2.527759 3.066749 1.094592 24 N 4.148771 3.529055 4.575742 3.134205 3.814325 25 O 5.115703 3.400935 4.234239 2.536833 3.524319 26 O 4.009221 4.670353 5.614861 4.763423 4.960714 27 S 5.352556 4.128139 5.103304 3.405238 4.274192 28 S 4.781918 4.793755 5.826825 4.586339 5.019972 29 O 6.519238 5.379959 6.386417 4.736292 5.230339 30 O 6.005709 5.912819 6.988802 5.680367 5.854551 31 F 6.123642 4.973135 5.808958 4.089395 5.514259 32 F 5.639015 5.632800 6.560903 5.239845 6.196571 21 22 23 24 25 21 H 0.000000 22 H 1.767124 0.000000 23 H 1.769614 1.769560 0.000000 24 N 3.108979 4.478261 4.569775 0.000000 25 O 3.084763 3.557441 4.590229 2.459662 0.000000 26 O 4.317248 5.926133 5.253182 2.454239 4.880296 27 S 3.574063 4.580125 5.226478 1.595376 1.445544 28 S 4.230894 5.814913 5.562679 1.593022 3.977942 29 O 4.357535 5.455723 6.115091 2.591024 2.510070 30 O 4.903236 6.549172 6.379640 2.592749 4.562143 31 F 4.991536 5.816226 6.492093 2.521393 2.441980 32 F 5.547910 6.947502 6.827408 2.527647 4.585065 26 27 28 29 30 26 O 0.000000 27 S 3.978578 0.000000 28 S 1.447844 2.814410 0.000000 29 O 4.565884 1.448584 3.225883 0.000000 30 O 2.510685 3.248247 1.447964 2.978710 0.000000 31 F 4.569436 1.650094 3.383181 2.437460 3.930910 32 F 2.442590 3.361289 1.652806 3.838069 2.439381 31 32 31 F 0.000000 32 F 3.072536 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.629355 -0.453779 -0.368464 2 6 0 -2.738030 -2.198745 0.067645 3 1 0 -1.756521 -2.543638 0.399251 4 1 0 -3.461018 -2.331923 0.874602 5 1 0 -3.054356 -2.774238 -0.804457 6 6 0 -4.261884 0.142756 -0.852055 7 1 0 -4.931044 0.120695 0.009971 8 1 0 -4.184896 1.165529 -1.224987 9 1 0 -4.663620 -0.496984 -1.640103 10 6 0 -1.520201 -0.277405 -1.781679 11 1 0 -1.310972 0.776078 -1.968097 12 1 0 -0.590854 -0.809965 -1.593124 13 1 0 -2.011157 -0.706431 -2.657738 14 6 0 -2.052888 0.473240 1.077591 15 1 0 -1.108408 0.018370 1.378142 16 1 0 -2.781707 0.274374 1.870073 17 6 0 -1.883615 1.978735 0.842229 18 1 0 -2.863807 2.438563 0.683912 19 1 0 -1.295133 2.153476 -0.060572 20 6 0 -1.179706 2.642045 2.024233 21 1 0 -0.186755 2.210010 2.176111 22 1 0 -1.055003 3.714114 1.849703 23 1 0 -1.748249 2.514905 2.950907 24 7 0 1.038951 0.087075 0.263900 25 8 0 1.175330 2.391313 -0.585703 26 8 0 0.500136 -1.990617 1.453926 27 16 0 1.932320 1.162499 -0.504593 28 16 0 1.562308 -1.351014 0.706296 29 8 0 3.341471 1.193095 -0.170296 30 8 0 2.932131 -1.436541 1.167675 31 9 0 1.913855 0.580923 -2.048691 32 9 0 1.584202 -2.173290 -0.727284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015707 0.2831285 0.2392105 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.8830015142 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.8118518701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8355009223 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000040 0.000078 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2054 611. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-12 for 2030 2001. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62405823 A.U. after 8 cycles NFock= 8 Conv=0.43D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041956 0.000004348 0.000020089 2 6 0.000006322 0.000015828 0.000000752 3 1 -0.000015109 -0.000019207 -0.000019346 4 1 -0.000003355 0.000007679 0.000003141 5 1 -0.000009376 0.000006424 0.000002025 6 6 -0.000019434 0.000011927 -0.000004631 7 1 -0.000000506 0.000008314 0.000002634 8 1 -0.000000027 0.000007489 0.000007916 9 1 -0.000002045 0.000014052 0.000000922 10 6 -0.000022401 -0.000036176 0.000004104 11 1 -0.000003320 -0.000009905 -0.000004419 12 1 0.000010644 0.000036439 0.000007565 13 1 -0.000007769 0.000009573 -0.000004865 14 6 -0.000008147 -0.000011870 -0.000018197 15 1 -0.000023946 0.000012427 0.000033275 16 1 0.000005330 0.000006162 0.000002386 17 6 0.000016075 0.000019435 -0.000013525 18 1 0.000008145 0.000008916 0.000008407 19 1 0.000006881 -0.000001780 -0.000009025 20 6 0.000013297 0.000001222 0.000004721 21 1 0.000005606 0.000000054 -0.000004789 22 1 0.000012648 -0.000001370 -0.000001239 23 1 0.000008968 0.000003145 -0.000002463 24 7 0.000018495 -0.000034065 0.000007306 25 8 -0.000027588 0.000023716 0.000011546 26 8 0.000009624 0.000020637 0.000007195 27 16 0.000046778 -0.000027742 -0.000027777 28 16 -0.000024766 -0.000035184 -0.000032115 29 8 -0.000003897 -0.000008450 -0.000010115 30 8 -0.000016074 -0.000006678 -0.000005671 31 9 -0.000010038 -0.000005841 0.000020166 32 9 -0.000012971 -0.000019519 0.000014026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046778 RMS 0.000015930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037176 RMS 0.000006722 Search for a local minimum. Step number 36 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -4.33D-07 DEPred=-1.01D-07 R= 4.26D+00 Trust test= 4.26D+00 RLast= 1.29D-02 DXMaxT set to 5.52D-01 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00092 0.00110 0.00188 0.00334 Eigenvalues --- 0.00381 0.00465 0.00570 0.00841 0.00901 Eigenvalues --- 0.01433 0.01529 0.02101 0.02398 0.02715 Eigenvalues --- 0.03559 0.03882 0.04024 0.04514 0.04759 Eigenvalues --- 0.04920 0.05224 0.05354 0.05482 0.05508 Eigenvalues --- 0.05602 0.05626 0.06086 0.06127 0.06280 Eigenvalues --- 0.06539 0.06689 0.07076 0.07497 0.08323 Eigenvalues --- 0.08594 0.08832 0.09710 0.10806 0.10843 Eigenvalues --- 0.11433 0.11489 0.12309 0.12481 0.13715 Eigenvalues --- 0.14023 0.14425 0.15592 0.15768 0.15874 Eigenvalues --- 0.15980 0.16056 0.16083 0.16191 0.16548 Eigenvalues --- 0.17779 0.18479 0.19046 0.21323 0.22963 Eigenvalues --- 0.24811 0.25086 0.25158 0.25958 0.29552 Eigenvalues --- 0.29722 0.30066 0.32659 0.33855 0.34083 Eigenvalues --- 0.34276 0.34373 0.34534 0.34624 0.34650 Eigenvalues --- 0.34675 0.34694 0.34702 0.34725 0.34761 Eigenvalues --- 0.35094 0.36091 0.36996 0.41120 0.44479 Eigenvalues --- 0.49092 0.81270 0.92154 0.99095 1.00754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.00992195D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10972 0.24346 -0.55459 0.06644 0.13497 Iteration 1 RMS(Cart)= 0.00039891 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40513 -0.00001 -0.00001 0.00001 -0.00001 3.40512 R2 3.40930 0.00002 0.00004 0.00003 0.00007 3.40937 R3 3.41121 -0.00001 -0.00004 -0.00002 -0.00006 3.41115 R4 3.42388 0.00000 0.00003 0.00000 0.00002 3.42390 R5 2.06342 -0.00001 -0.00003 0.00000 -0.00003 2.06339 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06285 R7 2.06302 0.00000 -0.00001 0.00000 -0.00002 2.06301 R8 4.82183 0.00000 -0.00006 -0.00025 -0.00032 4.82151 R9 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R10 2.06237 0.00000 -0.00001 0.00000 -0.00001 2.06236 R11 2.06290 0.00000 0.00001 0.00000 0.00000 2.06290 R12 2.06002 -0.00001 -0.00002 0.00000 -0.00002 2.06000 R13 2.05525 0.00000 -0.00001 0.00000 -0.00001 2.05524 R14 2.06368 0.00000 0.00001 0.00000 0.00001 2.06369 R15 5.11945 0.00000 -0.00001 -0.00052 -0.00053 5.11892 R16 2.06082 -0.00001 0.00000 0.00000 0.00000 2.06082 R17 2.06902 0.00000 0.00000 0.00000 -0.00001 2.06901 R18 2.89724 0.00002 -0.00001 0.00002 0.00002 2.89726 R19 4.57353 0.00001 -0.00030 0.00037 0.00007 4.57360 R20 4.86552 0.00000 0.00063 -0.00019 0.00044 4.86596 R21 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06309 -0.00001 -0.00002 -0.00001 -0.00003 2.06306 R23 2.88615 0.00000 0.00003 0.00000 0.00003 2.88618 R24 4.79392 -0.00002 -0.00095 -0.00070 -0.00165 4.79227 R25 2.06636 0.00000 0.00000 0.00000 -0.00001 2.06635 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06848 0.00000 -0.00001 0.00000 -0.00001 2.06847 R28 3.01482 0.00002 0.00010 0.00000 0.00010 3.01493 R29 3.01037 -0.00001 0.00003 -0.00001 0.00003 3.01040 R30 2.73168 0.00004 0.00003 0.00002 0.00005 2.73173 R31 2.73603 -0.00002 0.00000 -0.00001 -0.00001 2.73602 R32 2.73743 -0.00001 0.00001 -0.00001 0.00000 2.73743 R33 3.11823 -0.00002 -0.00002 -0.00004 -0.00006 3.11817 R34 2.73626 -0.00001 -0.00001 -0.00001 -0.00002 2.73624 R35 3.12335 -0.00002 0.00007 -0.00004 0.00003 3.12338 A1 1.90763 0.00000 -0.00002 0.00001 -0.00001 1.90762 A2 1.89775 -0.00001 0.00002 -0.00007 -0.00004 1.89770 A3 1.89811 0.00001 -0.00002 0.00004 0.00003 1.89814 A4 1.89004 0.00000 0.00000 0.00000 0.00000 1.89004 A5 1.90992 -0.00001 -0.00003 -0.00001 -0.00004 1.90988 A6 1.95989 0.00001 0.00004 0.00003 0.00007 1.95995 A7 1.90198 0.00001 -0.00010 -0.00002 -0.00012 1.90187 A8 1.91453 0.00000 -0.00003 0.00002 0.00000 1.91452 A9 1.91200 0.00000 0.00005 -0.00001 0.00003 1.91204 A10 1.90955 -0.00001 -0.00002 -0.00001 -0.00004 1.90951 A11 1.91405 0.00000 0.00006 0.00000 0.00006 1.91411 A12 1.91167 0.00000 0.00005 0.00001 0.00007 1.91174 A13 2.59069 -0.00002 0.00006 0.00005 0.00011 2.59080 A14 1.91387 0.00000 -0.00001 -0.00003 -0.00004 1.91383 A15 1.91520 0.00000 0.00005 0.00000 0.00005 1.91525 A16 1.91000 0.00000 -0.00002 0.00000 -0.00003 1.90997 A17 1.90929 0.00000 -0.00001 0.00001 0.00000 1.90928 A18 1.90993 0.00000 -0.00003 0.00001 -0.00002 1.90991 A19 1.90550 0.00000 0.00002 0.00002 0.00003 1.90553 A20 1.92435 0.00000 -0.00008 0.00004 -0.00005 1.92430 A21 1.91928 0.00000 0.00004 -0.00003 0.00002 1.91929 A22 1.88959 0.00000 0.00008 -0.00001 0.00007 1.88966 A23 1.91649 0.00000 0.00006 -0.00001 0.00005 1.91655 A24 1.90579 -0.00001 -0.00015 -0.00002 -0.00017 1.90562 A25 1.90802 0.00000 0.00004 0.00003 0.00007 1.90809 A26 2.98576 0.00000 -0.00032 -0.00005 -0.00036 2.98540 A27 1.85678 0.00000 0.00006 0.00002 0.00008 1.85686 A28 1.84726 0.00001 -0.00003 0.00002 -0.00001 1.84725 A29 1.99876 0.00000 0.00003 -0.00002 0.00001 1.99877 A30 1.87682 -0.00001 -0.00002 0.00000 -0.00002 1.87680 A31 1.93507 0.00001 -0.00003 -0.00004 -0.00007 1.93500 A32 1.94225 0.00000 -0.00001 0.00002 0.00002 1.94226 A33 2.25197 0.00000 -0.00024 -0.00025 -0.00049 2.25147 A34 2.63548 0.00000 -0.00005 0.00009 0.00004 2.63552 A35 1.02557 0.00000 0.00001 -0.00003 -0.00002 1.02555 A36 1.91343 0.00000 0.00002 0.00002 0.00004 1.91347 A37 1.92158 0.00000 0.00006 -0.00005 0.00001 1.92159 A38 1.93751 0.00000 0.00001 -0.00001 0.00000 1.93751 A39 1.87125 0.00000 0.00005 0.00004 0.00009 1.87134 A40 1.92019 0.00000 -0.00003 0.00001 -0.00002 1.92017 A41 1.89868 0.00000 -0.00011 -0.00002 -0.00013 1.89855 A42 2.36188 -0.00001 0.00044 0.00001 0.00045 2.36233 A43 1.93309 0.00000 -0.00002 -0.00001 -0.00003 1.93306 A44 1.93359 0.00000 -0.00005 0.00000 -0.00005 1.93354 A45 1.94482 0.00000 0.00006 0.00000 0.00005 1.94487 A46 1.88181 0.00000 -0.00003 0.00000 -0.00003 1.88179 A47 1.88408 0.00000 0.00003 0.00001 0.00004 1.88412 A48 1.88418 0.00000 0.00001 0.00001 0.00002 1.88420 A49 2.40053 -0.00001 0.00001 0.00005 0.00006 2.40059 A50 1.70925 0.00000 0.00010 -0.00006 0.00004 1.70929 A51 2.16317 0.00002 -0.00012 0.00005 -0.00007 2.16310 A52 2.00276 0.00001 -0.00009 -0.00012 -0.00021 2.00255 A53 1.16409 0.00001 -0.00005 0.00000 -0.00004 1.16405 A54 2.13073 -0.00001 -0.00060 -0.00023 -0.00083 2.12990 A55 1.66939 0.00000 -0.00024 0.00015 -0.00009 1.66930 A56 1.88263 0.00000 0.00003 -0.00004 -0.00001 1.88262 A57 2.03510 0.00001 0.00001 0.00001 0.00002 2.03512 A58 1.77921 -0.00001 -0.00003 -0.00002 -0.00005 1.77916 A59 2.09949 -0.00001 -0.00002 0.00002 0.00000 2.09950 A60 1.81444 0.00000 0.00000 0.00002 0.00002 1.81446 A61 1.80727 0.00001 0.00000 0.00001 0.00001 1.80729 A62 1.87673 0.00001 0.00012 -0.00003 0.00009 1.87682 A63 2.04049 -0.00001 -0.00005 -0.00003 -0.00008 2.04041 A64 1.78503 0.00001 0.00000 0.00005 0.00004 1.78507 A65 2.09833 0.00000 -0.00007 0.00002 -0.00005 2.09828 A66 1.81092 0.00000 -0.00006 0.00002 -0.00004 1.81088 A67 1.80746 0.00000 0.00005 0.00000 0.00005 1.80751 A68 1.58701 0.00000 0.00006 0.00009 0.00015 1.58716 D1 -3.10068 0.00000 -0.00037 0.00007 -0.00030 -3.10098 D2 -1.01054 0.00000 -0.00048 0.00006 -0.00042 -1.01095 D3 1.08838 0.00000 -0.00040 0.00009 -0.00032 1.08806 D4 1.12255 0.00001 -0.00037 0.00011 -0.00027 1.12228 D5 -3.07049 0.00000 -0.00048 0.00010 -0.00039 -3.07088 D6 -0.97158 0.00000 -0.00041 0.00012 -0.00029 -0.97187 D7 -1.01651 0.00000 -0.00042 0.00009 -0.00034 -1.01685 D8 1.07364 0.00000 -0.00053 0.00007 -0.00046 1.07318 D9 -3.11063 -0.00001 -0.00046 0.00010 -0.00036 -3.11099 D10 1.15517 0.00000 0.00007 0.00007 0.00014 1.15532 D11 -3.03046 0.00000 0.00009 0.00006 0.00015 -3.03031 D12 -0.93995 0.00000 0.00013 0.00008 0.00021 -0.93975 D13 -3.06324 -0.00001 0.00009 -0.00001 0.00009 -3.06315 D14 -0.96568 -0.00001 0.00011 -0.00002 0.00009 -0.96559 D15 1.12482 -0.00001 0.00015 0.00000 0.00015 1.12497 D16 -0.92169 0.00000 0.00012 0.00002 0.00014 -0.92155 D17 1.17587 0.00000 0.00014 0.00001 0.00015 1.17601 D18 -3.01682 0.00000 0.00017 0.00003 0.00021 -3.01661 D19 -2.98528 0.00000 0.00019 -0.00012 0.00007 -2.98521 D20 -0.86953 0.00000 0.00024 -0.00012 0.00012 -0.86941 D21 1.21405 0.00000 0.00037 -0.00011 0.00026 1.21432 D22 1.22685 0.00000 0.00020 -0.00009 0.00011 1.22696 D23 -2.94059 0.00000 0.00025 -0.00009 0.00016 -2.94043 D24 -0.85700 0.00000 0.00038 -0.00008 0.00030 -0.85670 D25 -0.88401 0.00000 0.00021 -0.00009 0.00012 -0.88389 D26 1.23174 0.00001 0.00026 -0.00009 0.00017 1.23191 D27 -2.96786 0.00001 0.00039 -0.00008 0.00031 -2.96755 D28 0.97594 -0.00001 -0.00019 -0.00031 -0.00050 0.97544 D29 -1.01714 0.00000 -0.00018 -0.00032 -0.00051 -1.01765 D30 3.11990 0.00000 -0.00017 -0.00035 -0.00052 3.11938 D31 3.05869 0.00000 -0.00024 -0.00028 -0.00052 3.05816 D32 1.06560 0.00000 -0.00023 -0.00030 -0.00053 1.06507 D33 -1.08054 0.00000 -0.00021 -0.00033 -0.00054 -1.08108 D34 -1.12512 0.00000 -0.00023 -0.00027 -0.00051 -1.12563 D35 -3.11821 0.00000 -0.00022 -0.00029 -0.00051 -3.11872 D36 1.01884 0.00000 -0.00021 -0.00032 -0.00053 1.01831 D37 0.47482 0.00000 0.00141 0.00008 0.00149 0.47631 D38 -1.61841 0.00000 0.00152 0.00007 0.00159 -1.61682 D39 2.56768 0.00000 0.00144 0.00006 0.00150 2.56918 D40 0.05910 0.00000 -0.00123 -0.00006 -0.00128 0.05781 D41 -1.36769 -0.00001 -0.00120 -0.00037 -0.00157 -1.36927 D42 -0.18453 0.00000 -0.00007 0.00203 0.00197 -0.18257 D43 1.93592 0.00000 -0.00010 0.00206 0.00195 1.93787 D44 -2.25683 0.00000 -0.00022 0.00205 0.00182 -2.25501 D45 -0.68093 -0.00001 -0.00018 -0.00215 -0.00233 -0.68325 D46 1.23119 -0.00001 -0.00026 0.00008 -0.00018 1.23102 D47 -0.42508 0.00000 0.00023 0.00054 0.00077 -0.42431 D48 -3.07917 0.00000 -0.00027 0.00011 -0.00016 -3.07934 D49 1.54774 0.00000 0.00022 0.00057 0.00078 1.54852 D50 -0.95231 0.00000 -0.00031 0.00011 -0.00020 -0.95251 D51 -2.60859 0.00000 0.00018 0.00057 0.00075 -2.60784 D52 1.18191 0.00001 -0.00006 0.00017 0.00011 1.18202 D53 -0.87265 0.00001 -0.00017 0.00013 -0.00004 -0.87269 D54 -2.97618 0.00001 -0.00008 0.00019 0.00011 -2.97607 D55 -3.00021 0.00000 0.00002 0.00015 0.00017 -3.00004 D56 1.22842 0.00000 -0.00009 0.00012 0.00003 1.22844 D57 -0.87511 0.00000 0.00000 0.00018 0.00017 -0.87494 D58 -0.91210 0.00000 -0.00003 0.00014 0.00011 -0.91199 D59 -2.96666 0.00000 -0.00014 0.00011 -0.00004 -2.96670 D60 1.21300 0.00000 -0.00005 0.00017 0.00011 1.21311 D61 0.72217 0.00000 0.00014 -0.00018 -0.00004 0.72213 D62 -2.57871 0.00001 0.00007 0.00008 0.00014 -2.57856 D63 -3.01975 0.00000 0.00005 -0.00011 -0.00006 -3.01981 D64 -0.03744 0.00000 -0.00002 0.00014 0.00012 -0.03732 D65 -0.08885 0.00000 0.00007 -0.00040 -0.00033 -0.08918 D66 2.05063 -0.00001 -0.00047 -0.00072 -0.00119 2.04943 D67 -2.09847 0.00001 0.00057 0.00017 0.00073 -2.09774 D68 0.04100 0.00000 0.00002 -0.00016 -0.00014 0.04087 D69 -1.55111 0.00000 0.00018 -0.00054 -0.00036 -1.55146 D70 2.65160 0.00000 0.00009 -0.00056 -0.00047 2.65113 D71 0.57564 0.00000 0.00016 -0.00059 -0.00043 0.57521 D72 1.04765 0.00000 0.00015 -0.00002 0.00012 1.04777 D73 3.13505 0.00000 0.00007 -0.00003 0.00004 3.13509 D74 -1.05001 0.00000 0.00009 -0.00003 0.00006 -1.04995 D75 -3.11440 0.00000 0.00016 0.00001 0.00017 -3.11424 D76 -1.02700 0.00000 0.00008 0.00000 0.00008 -1.02692 D77 1.07113 0.00000 0.00010 0.00001 0.00010 1.07123 D78 -1.06938 0.00000 0.00013 0.00006 0.00019 -1.06919 D79 1.01802 0.00000 0.00006 0.00005 0.00010 1.01813 D80 3.11615 0.00000 0.00007 0.00005 0.00013 3.11628 D81 1.25566 0.00001 -0.00002 0.00069 0.00067 1.25633 D82 -0.06832 0.00000 0.00021 0.00030 0.00051 -0.06781 D83 2.35685 0.00000 0.00022 0.00030 0.00052 2.35737 D84 -1.97250 0.00000 0.00021 0.00030 0.00051 -1.97199 D85 -3.01940 0.00000 0.00028 0.00000 0.00028 -3.01912 D86 -0.59423 0.00000 0.00029 0.00000 0.00029 -0.59394 D87 1.35960 0.00000 0.00028 0.00000 0.00028 1.35988 D88 0.05972 0.00000 0.00004 -0.00023 -0.00019 0.05953 D89 -2.36268 0.00000 0.00006 -0.00019 -0.00013 -2.36282 D90 1.96043 0.00000 0.00002 -0.00021 -0.00019 1.96024 D91 3.07189 0.00000 0.00000 -0.00002 -0.00003 3.07186 D92 0.64948 0.00000 0.00001 0.00002 0.00003 0.64951 D93 -1.31059 0.00000 -0.00003 0.00000 -0.00002 -1.31061 D94 -0.25368 0.00000 -0.00013 -0.00034 -0.00047 -0.25415 D95 -2.64749 -0.00001 -0.00016 -0.00033 -0.00048 -2.64798 D96 1.62616 -0.00001 -0.00016 -0.00036 -0.00052 1.62564 D97 1.09559 0.00001 -0.00014 0.00035 0.00022 1.09581 D98 -2.79357 0.00001 -0.00014 0.00028 0.00014 -2.79343 D99 -0.78711 0.00000 -0.00015 0.00030 0.00015 -0.78696 D100 -0.05587 0.00000 -0.00003 0.00021 0.00018 -0.05569 D101 2.33816 -0.00001 -0.00003 0.00014 0.00011 2.33827 D102 -1.93857 -0.00001 -0.00004 0.00016 0.00012 -1.93845 D103 -0.59288 0.00000 0.00037 0.00016 0.00053 -0.59235 D104 1.35757 0.00001 0.00048 0.00015 0.00063 1.35821 D105 -2.72105 0.00000 0.00041 0.00018 0.00058 -2.72047 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002407 0.000006 NO RMS Displacement 0.000399 0.000004 NO Predicted change in Energy=-6.723723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160405 -0.597577 -0.028364 2 6 0 0.101903 -2.342978 0.415538 3 1 0 1.079706 -2.645440 0.795878 4 1 0 -0.652621 -2.500901 1.188438 5 1 0 -0.148953 -2.935961 -0.466075 6 6 0 -1.469990 -0.071170 -0.593786 7 1 0 -2.178177 -0.115500 0.235588 8 1 0 -1.416847 0.951664 -0.970668 9 1 0 -1.807255 -0.731505 -1.394967 10 6 0 1.327881 -0.384205 -1.388460 11 1 0 1.502909 0.675851 -1.572777 12 1 0 2.267932 -0.877305 -1.151810 13 1 0 0.897202 -0.837776 -2.283658 14 6 0 0.628729 0.360648 1.436311 15 1 0 1.575147 -0.053693 1.785441 16 1 0 -0.128874 0.137107 2.194475 17 6 0 0.748502 1.870348 1.197462 18 1 0 -0.240599 2.289181 0.988805 19 1 0 1.372360 2.063434 0.322604 20 6 0 1.367501 2.568651 2.406534 21 1 0 2.368595 2.178177 2.609039 22 1 0 1.457221 3.643833 2.229692 23 1 0 0.760667 2.424071 3.305962 24 7 0 3.768795 0.095831 0.773941 25 8 0 3.852602 2.398761 -0.086119 26 8 0 3.258382 -1.995045 1.953536 27 16 0 4.653703 1.202108 0.040122 28 16 0 4.328155 -1.317104 1.251951 29 8 0 6.043038 1.291739 0.440260 30 8 0 5.676774 -1.343906 1.778335 31 9 0 4.731879 0.611216 -1.498528 32 9 0 4.451476 -2.146412 -0.172428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801914 0.000000 3 H 2.391283 1.091898 0.000000 4 H 2.400888 1.091614 1.782120 0.000000 5 H 2.399028 1.091695 1.785085 1.783360 0.000000 6 C 1.804160 2.941206 3.880591 3.122180 3.157290 7 H 2.402297 3.192617 4.162730 2.987538 3.544726 8 H 2.403292 3.883663 4.721507 4.143186 4.120170 9 H 2.399423 3.085394 4.098475 3.337353 2.910745 10 C 1.805101 2.931590 3.153745 3.878556 3.089222 11 H 2.410217 3.876795 4.101293 4.728887 4.122939 12 H 2.404589 3.049009 2.886463 4.079516 3.248019 13 H 2.384726 3.191205 3.575541 4.150107 2.966552 14 C 1.811848 2.937535 3.106461 3.145117 3.884777 15 H 2.363724 3.047607 2.818129 3.362765 4.043428 16 H 2.358909 3.060832 3.340555 2.871499 4.064809 17 C 2.817651 4.333775 4.545691 4.590321 5.164628 18 H 3.086876 4.680046 5.111840 4.811912 5.424682 19 H 2.944994 4.586847 4.741639 5.067877 5.284918 20 C 4.172626 5.448844 5.464777 5.591513 6.391578 21 H 4.420046 5.512729 5.311880 5.748011 6.476788 22 H 4.976958 6.400777 6.461680 6.579773 7.289763 23 H 4.539647 5.613668 5.665885 5.544063 6.617069 24 N 3.760982 4.418409 3.840085 5.144293 5.106678 25 O 4.755385 6.066587 5.823301 6.777036 6.679526 26 O 3.934247 3.528435 2.551434 4.017115 4.283663 27 S 4.840793 5.781648 5.305492 6.571756 6.359666 28 S 4.418944 4.428680 3.539053 5.119916 5.061305 29 O 6.196329 6.964830 6.345275 7.731477 7.552195 30 O 5.852478 5.825336 4.877730 6.461258 6.442912 31 F 4.951862 5.816149 5.404487 6.774799 6.121352 32 F 4.564311 4.393533 3.543371 5.294283 4.676919 6 7 8 9 10 6 C 0.000000 7 H 1.091491 0.000000 8 H 1.091354 1.781436 0.000000 9 H 1.091642 1.782064 1.779187 0.000000 10 C 2.925334 3.873264 3.081011 3.154321 0.000000 11 H 3.217855 4.176938 2.993925 3.601313 1.090103 12 H 3.864363 4.719438 4.117710 4.085037 1.087587 13 H 3.007815 4.040574 3.206379 2.848711 1.092058 14 C 2.951674 3.089850 3.213601 3.891394 3.003823 15 H 3.864438 4.061195 4.190336 4.692022 3.200629 16 H 3.101026 2.846171 3.512906 4.056543 3.902732 17 C 3.449604 3.665275 3.198985 4.474619 3.479322 18 H 3.096328 3.178684 2.648026 4.154674 3.906214 19 H 3.670866 4.166730 3.269291 4.568554 2.986746 20 C 4.901217 4.948687 4.666127 5.951598 4.808628 21 H 5.482005 5.618484 5.352403 6.475804 4.860955 22 H 5.508343 5.596888 5.074480 6.552751 5.415980 23 H 5.139074 4.951102 5.019872 6.216962 5.499613 24 N 5.416958 5.975028 5.537779 6.039949 3.296130 25 O 5.889674 6.541811 5.535667 6.598911 3.976833 26 O 5.705054 6.003349 6.252346 6.202393 4.182173 27 S 6.286707 6.960522 6.159221 6.895094 3.952003 28 S 6.211085 6.693967 6.564480 6.707634 4.104109 29 O 7.705346 8.343296 7.599754 8.311960 5.327824 30 O 7.636953 8.098722 7.946454 8.152029 5.464658 31 F 6.304553 7.161294 6.180726 6.676369 3.548264 32 F 6.288715 6.945746 6.683748 6.532097 3.786946 11 12 13 14 15 11 H 0.000000 12 H 1.781787 0.000000 13 H 1.778566 1.778072 0.000000 14 C 3.149311 3.304222 3.917457 0.000000 15 H 3.437308 3.128216 4.199043 1.090540 0.000000 16 H 4.140670 4.239260 4.696477 1.094872 1.762782 17 C 3.109691 3.921395 4.412963 1.533163 2.175085 18 H 3.493474 4.571826 4.667061 2.162228 3.069303 19 H 2.352637 3.409383 3.928791 2.166290 2.581326 20 C 4.408622 5.034600 5.815740 2.522379 2.702880 21 H 4.527028 4.846657 5.932913 2.775939 2.507811 22 H 4.823876 5.703727 6.385043 3.477810 3.725985 23 H 5.235389 5.748275 6.473186 2.787600 3.019052 24 N 3.313268 2.628327 4.297276 3.220074 2.420245 25 O 3.271028 3.792029 4.902931 4.106709 3.834589 26 O 4.759228 3.445795 4.986807 3.568177 2.574953 27 S 3.578532 3.381799 4.865427 4.342559 3.755088 28 S 4.464636 3.196249 4.949921 4.066275 3.075691 29 O 5.004439 4.635824 6.199531 5.583350 4.856105 30 O 5.721059 4.519256 6.292874 5.339031 4.299773 31 F 3.230470 2.899473 4.173817 5.050931 4.603424 32 F 4.315113 2.708817 4.336206 4.846317 4.060295 16 17 18 19 20 16 H 0.000000 17 C 2.183563 0.000000 18 H 2.469321 1.094203 0.000000 19 H 3.077067 1.091722 1.759666 0.000000 20 C 2.862956 1.527299 2.161955 2.144303 0.000000 21 H 3.251951 2.170717 3.073334 2.496686 1.093466 22 H 3.848905 2.170952 2.501496 2.478275 1.093316 23 H 2.693862 2.180030 2.527834 3.066701 1.094588 24 N 4.148668 3.528519 4.575171 3.133380 3.813975 25 O 5.115500 3.400329 4.233410 2.535961 3.523905 26 O 4.009691 4.670375 5.614995 4.763221 4.960641 27 S 5.352430 4.127538 5.102540 3.404246 4.273928 28 S 4.782069 4.793405 5.826496 4.585679 5.019724 29 O 6.519428 5.379615 6.385914 4.735461 5.230429 30 O 6.006007 5.912420 6.988418 5.679534 5.854278 31 F 6.122905 4.972028 5.807575 4.088010 5.513628 32 F 5.638820 5.632316 6.560375 5.239162 6.196270 21 22 23 24 25 21 H 0.000000 22 H 1.767104 0.000000 23 H 1.769633 1.769567 0.000000 24 N 3.108747 4.477824 4.569537 0.000000 25 O 3.084609 3.556830 4.589871 2.459718 0.000000 26 O 4.317080 5.925993 5.253210 2.454328 4.880453 27 S 3.574040 4.579709 5.226340 1.595431 1.445572 28 S 4.230668 5.814563 5.562582 1.593036 3.977969 29 O 4.357856 5.455652 6.115380 2.591084 2.510097 30 O 4.902977 6.548732 6.379608 2.592689 4.561946 31 F 4.991250 5.815477 6.491540 2.521362 2.441995 32 F 5.547704 6.947135 6.827195 2.527711 4.585270 26 27 28 29 30 26 O 0.000000 27 S 3.978675 0.000000 28 S 1.447839 2.814417 0.000000 29 O 4.565880 1.448584 3.225791 0.000000 30 O 2.510637 3.248115 1.447955 2.978459 0.000000 31 F 4.569522 1.650063 3.383275 2.437447 3.931051 32 F 2.442562 3.361348 1.652820 3.837882 2.439436 31 32 31 F 0.000000 32 F 3.072732 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628992 -0.453824 -0.368461 2 6 0 -2.737211 -2.198890 0.067346 3 1 0 -1.755506 -2.543539 0.398576 4 1 0 -3.459847 -2.332338 0.874570 5 1 0 -3.053700 -2.774302 -0.804741 6 6 0 -4.261718 0.142364 -0.851946 7 1 0 -4.930797 0.120099 0.010139 8 1 0 -4.185041 1.165162 -1.224853 9 1 0 -4.663353 -0.497491 -1.639955 10 6 0 -1.519940 -0.277002 -1.781659 11 1 0 -1.310927 0.776551 -1.967846 12 1 0 -0.590514 -0.809471 -1.593275 13 1 0 -2.010876 -0.705758 -2.657867 14 6 0 -2.052826 0.473151 1.077756 15 1 0 -1.108481 0.018231 1.378652 16 1 0 -2.781905 0.274381 1.870018 17 6 0 -1.883271 1.978627 0.842423 18 1 0 -2.863338 2.438650 0.683909 19 1 0 -1.294473 2.153283 -0.060167 20 6 0 -1.179475 2.641837 2.024569 21 1 0 -0.186578 2.209714 2.176532 22 1 0 -1.054632 3.713886 1.850027 23 1 0 -1.748140 2.514766 2.951173 24 7 0 1.038741 0.087116 0.264078 25 8 0 1.175059 2.391501 -0.585299 26 8 0 0.500504 -1.990705 1.454326 27 16 0 1.931935 1.162549 -0.504719 28 16 0 1.562317 -1.350958 0.706317 29 8 0 3.341254 1.192905 -0.171107 30 8 0 2.932279 -1.436289 1.167287 31 9 0 1.912609 0.581135 -2.048835 32 9 0 1.583797 -2.173309 -0.727243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015551 0.2831805 0.2392536 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9435773673 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.8724216339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8960696262 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000037 -0.000026 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 456. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 2290 980. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 449. Iteration 1 A^-1*A deviation from orthogonality is 9.92D-13 for 2050 2001. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62405825 A.U. after 8 cycles NFock= 8 Conv=0.26D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000016977 0.000004446 0.000018885 2 6 0.000005366 0.000028234 0.000009555 3 1 -0.000007244 -0.000033109 -0.000015223 4 1 -0.000007742 0.000004873 0.000000543 5 1 -0.000010138 0.000004686 0.000000002 6 6 -0.000013428 0.000003531 0.000003682 7 1 -0.000000380 0.000008684 0.000001763 8 1 0.000003279 0.000010829 0.000005947 9 1 -0.000001755 0.000017059 -0.000000221 10 6 -0.000023551 -0.000026293 -0.000010299 11 1 0.000005540 -0.000001267 -0.000001898 12 1 0.000009161 0.000035866 0.000002283 13 1 -0.000007811 -0.000001436 0.000003734 14 6 -0.000000681 -0.000005390 -0.000018317 15 1 -0.000025010 0.000006491 0.000027147 16 1 0.000002027 0.000006204 0.000002751 17 6 0.000017405 0.000020799 0.000004491 18 1 0.000008273 0.000006046 0.000003768 19 1 -0.000000878 -0.000002412 -0.000018299 20 6 0.000010650 0.000000728 -0.000002076 21 1 0.000005834 -0.000002289 -0.000001063 22 1 0.000012016 0.000000351 0.000001368 23 1 0.000007999 0.000002014 -0.000001555 24 7 0.000029772 -0.000027269 -0.000000214 25 8 -0.000003056 -0.000004519 0.000008899 26 8 -0.000003767 0.000029831 0.000003921 27 16 0.000015738 -0.000018344 -0.000006901 28 16 -0.000019370 -0.000025241 -0.000028385 29 8 -0.000008572 -0.000008123 -0.000010825 30 8 -0.000002356 -0.000014981 -0.000008246 31 9 -0.000005157 -0.000005577 0.000007940 32 9 -0.000009143 -0.000014423 0.000016843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035866 RMS 0.000013120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023599 RMS 0.000005253 Search for a local minimum. Step number 37 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.61D-08 DEPred=-6.72D-08 R= 2.40D-01 Trust test= 2.40D-01 RLast= 6.69D-03 DXMaxT set to 5.52D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00080 0.00121 0.00188 0.00284 Eigenvalues --- 0.00371 0.00462 0.00559 0.00716 0.00896 Eigenvalues --- 0.01403 0.01627 0.02053 0.02423 0.02729 Eigenvalues --- 0.03542 0.03762 0.04026 0.04513 0.04666 Eigenvalues --- 0.04897 0.05005 0.05273 0.05479 0.05499 Eigenvalues --- 0.05621 0.05671 0.06115 0.06199 0.06245 Eigenvalues --- 0.06640 0.06680 0.06977 0.07515 0.08281 Eigenvalues --- 0.08742 0.08848 0.09715 0.10770 0.10847 Eigenvalues --- 0.11240 0.11485 0.12262 0.12709 0.13722 Eigenvalues --- 0.14115 0.14463 0.15679 0.15841 0.15958 Eigenvalues --- 0.16026 0.16064 0.16080 0.16288 0.16591 Eigenvalues --- 0.17310 0.18462 0.19339 0.21215 0.23097 Eigenvalues --- 0.24760 0.25149 0.25298 0.25930 0.29553 Eigenvalues --- 0.29717 0.29936 0.32691 0.33732 0.34086 Eigenvalues --- 0.34275 0.34372 0.34533 0.34627 0.34651 Eigenvalues --- 0.34676 0.34697 0.34704 0.34731 0.34765 Eigenvalues --- 0.35080 0.35800 0.37294 0.40955 0.44754 Eigenvalues --- 0.49125 0.81201 0.91569 0.98844 1.01024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.59882995D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78451 -0.38764 -0.54696 0.03424 0.11585 Iteration 1 RMS(Cart)= 0.00064322 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40512 0.00000 0.00001 0.00001 0.00001 3.40514 R2 3.40937 0.00001 0.00008 0.00000 0.00008 3.40945 R3 3.41115 0.00000 -0.00006 0.00001 -0.00005 3.41109 R4 3.42390 -0.00001 0.00002 -0.00001 0.00000 3.42390 R5 2.06339 0.00000 -0.00003 0.00001 -0.00003 2.06336 R6 2.06285 0.00000 -0.00001 0.00000 -0.00001 2.06285 R7 2.06301 0.00000 -0.00001 0.00001 -0.00001 2.06300 R8 4.82151 0.00000 0.00028 0.00026 0.00053 4.82205 R9 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R10 2.06236 0.00000 -0.00001 0.00001 -0.00001 2.06235 R11 2.06290 0.00000 0.00000 -0.00001 0.00000 2.06290 R12 2.06000 0.00000 -0.00002 0.00000 -0.00002 2.05998 R13 2.05524 0.00000 -0.00002 0.00000 -0.00002 2.05522 R14 2.06369 0.00000 0.00001 0.00000 0.00001 2.06370 R15 5.11892 0.00001 -0.00021 -0.00044 -0.00065 5.11827 R16 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06082 R17 2.06901 0.00000 -0.00001 0.00001 0.00000 2.06900 R18 2.89726 0.00001 0.00001 0.00003 0.00004 2.89730 R19 4.57360 0.00001 0.00020 0.00078 0.00097 4.57457 R20 4.86596 0.00000 0.00033 -0.00044 -0.00010 4.86585 R21 2.06774 0.00000 0.00000 0.00000 -0.00001 2.06774 R22 2.06306 0.00000 -0.00004 0.00000 -0.00004 2.06302 R23 2.88618 0.00000 0.00004 -0.00001 0.00003 2.88621 R24 4.79227 -0.00001 -0.00198 -0.00045 -0.00243 4.78984 R25 2.06635 0.00000 -0.00001 0.00000 -0.00001 2.06634 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06847 0.00000 -0.00001 0.00000 -0.00001 2.06846 R28 3.01493 0.00000 0.00010 0.00001 0.00011 3.01504 R29 3.01040 -0.00001 0.00000 -0.00001 -0.00001 3.01039 R30 2.73173 0.00001 0.00007 -0.00001 0.00006 2.73179 R31 2.73602 -0.00001 -0.00002 -0.00001 -0.00002 2.73600 R32 2.73743 -0.00001 0.00000 -0.00002 -0.00001 2.73741 R33 3.11817 -0.00001 -0.00008 -0.00001 -0.00010 3.11807 R34 2.73624 0.00000 -0.00001 0.00000 -0.00001 2.73622 R35 3.12338 -0.00002 0.00002 -0.00001 0.00001 3.12339 A1 1.90762 0.00000 -0.00002 0.00004 0.00001 1.90763 A2 1.89770 -0.00001 -0.00003 -0.00004 -0.00008 1.89763 A3 1.89814 0.00001 0.00007 0.00002 0.00009 1.89822 A4 1.89004 0.00000 -0.00003 -0.00003 -0.00006 1.88998 A5 1.90988 -0.00001 -0.00007 -0.00005 -0.00013 1.90975 A6 1.95995 0.00001 0.00008 0.00008 0.00016 1.96011 A7 1.90187 0.00002 -0.00008 0.00002 -0.00006 1.90181 A8 1.91452 0.00000 0.00000 0.00002 0.00001 1.91454 A9 1.91204 0.00000 0.00001 -0.00001 -0.00001 1.91203 A10 1.90951 0.00000 -0.00004 0.00000 -0.00004 1.90947 A11 1.91411 -0.00001 0.00005 -0.00002 0.00003 1.91414 A12 1.91174 0.00000 0.00007 -0.00001 0.00006 1.91179 A13 2.59080 -0.00002 -0.00009 0.00001 -0.00008 2.59072 A14 1.91383 0.00000 -0.00002 0.00003 0.00001 1.91384 A15 1.91525 -0.00001 0.00003 -0.00005 -0.00002 1.91523 A16 1.90997 0.00000 -0.00003 0.00002 0.00000 1.90997 A17 1.90928 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-2.94043 0.00000 0.00027 -0.00019 0.00008 -2.94035 D24 -0.85670 0.00000 0.00044 -0.00020 0.00024 -0.85646 D25 -0.88389 0.00001 0.00026 -0.00011 0.00015 -0.88374 D26 1.23191 0.00000 0.00032 -0.00014 0.00018 1.23208 D27 -2.96755 0.00000 0.00050 -0.00016 0.00034 -2.96721 D28 0.97544 0.00000 -0.00046 -0.00040 -0.00085 0.97459 D29 -1.01765 0.00000 -0.00048 -0.00035 -0.00083 -1.01848 D30 3.11938 0.00000 -0.00048 -0.00033 -0.00081 3.11857 D31 3.05816 0.00000 -0.00048 -0.00037 -0.00086 3.05730 D32 1.06507 0.00000 -0.00051 -0.00033 -0.00083 1.06424 D33 -1.08108 0.00000 -0.00051 -0.00031 -0.00082 -1.08190 D34 -1.12563 0.00000 -0.00051 -0.00040 -0.00092 -1.12655 D35 -3.11872 0.00000 -0.00054 -0.00036 -0.00089 -3.11961 D36 1.01831 0.00000 -0.00054 -0.00034 -0.00088 1.01743 D37 0.47631 0.00000 0.00153 -0.00030 0.00123 0.47754 D38 -1.61682 -0.00001 0.00161 -0.00034 0.00127 -1.61554 D39 2.56918 0.00000 0.00152 -0.00032 0.00121 2.57039 D40 0.05781 0.00000 -0.00133 0.00031 -0.00101 0.05680 D41 -1.36927 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0.00005 -2.96665 D60 1.21311 0.00000 0.00018 0.00000 0.00018 1.21329 D61 0.72213 0.00000 0.00018 -0.00025 -0.00006 0.72207 D62 -2.57856 0.00000 0.00007 -0.00009 -0.00002 -2.57859 D63 -3.01981 0.00000 0.00018 0.00004 0.00022 -3.01958 D64 -0.03732 0.00000 0.00007 0.00019 0.00026 -0.03706 D65 -0.08918 0.00000 -0.00033 -0.00068 -0.00101 -0.09018 D66 2.04943 0.00000 -0.00136 -0.00121 -0.00257 2.04686 D67 -2.09774 0.00001 0.00096 0.00032 0.00128 -2.09646 D68 0.04087 0.00000 -0.00008 -0.00021 -0.00029 0.04058 D69 -1.55146 0.00000 -0.00022 -0.00025 -0.00047 -1.55194 D70 2.65113 0.00000 -0.00034 -0.00024 -0.00058 2.65054 D71 0.57521 0.00000 -0.00030 -0.00025 -0.00055 0.57466 D72 1.04777 0.00000 0.00014 0.00003 0.00017 1.04794 D73 3.13509 0.00000 0.00005 0.00004 0.00010 3.13518 D74 -1.04995 0.00000 0.00007 0.00005 0.00011 -1.04983 D75 -3.11424 0.00000 0.00020 0.00000 0.00020 -3.11404 D76 -1.02692 0.00000 0.00011 0.00001 0.00012 -1.02680 D77 1.07123 0.00000 0.00012 0.00002 0.00014 1.07137 D78 -1.06919 0.00000 0.00023 0.00001 0.00024 -1.06895 D79 1.01813 0.00000 0.00015 0.00002 0.00017 1.01829 D80 3.11628 0.00000 0.00016 0.00002 0.00018 3.11646 D81 1.25633 0.00000 0.00000 0.00017 0.00017 1.25650 D82 -0.06781 0.00000 -0.00006 0.00026 0.00020 -0.06761 D83 2.35737 0.00000 -0.00009 0.00025 0.00016 2.35753 D84 -1.97199 0.00000 -0.00008 0.00027 0.00019 -1.97181 D85 -3.01912 0.00000 0.00007 0.00008 0.00015 -3.01897 D86 -0.59394 0.00000 0.00005 0.00007 0.00011 -0.59383 D87 1.35988 0.00000 0.00005 0.00009 0.00014 1.36002 D88 0.05953 0.00000 -0.00011 -0.00031 -0.00042 0.05911 D89 -2.36282 0.00000 -0.00006 -0.00032 -0.00038 -2.36320 D90 1.96024 0.00000 -0.00011 -0.00032 -0.00042 1.95982 D91 3.07186 0.00000 -0.00019 -0.00016 -0.00035 3.07151 D92 0.64951 0.00000 -0.00014 -0.00017 -0.00031 0.64920 D93 -1.31061 0.00000 -0.00019 -0.00016 -0.00035 -1.31097 D94 -0.25415 0.00000 0.00018 -0.00007 0.00011 -0.25403 D95 -2.64798 -0.00001 0.00021 -0.00007 0.00013 -2.64784 D96 1.62564 -0.00001 0.00015 -0.00005 0.00011 1.62574 D97 1.09581 0.00002 0.00021 0.00041 0.00062 1.09642 D98 -2.79343 0.00001 0.00014 0.00042 0.00056 -2.79287 D99 -0.78696 0.00001 0.00015 0.00039 0.00053 -0.78642 D100 -0.05569 0.00000 0.00010 0.00028 0.00038 -0.05531 D101 2.33827 0.00000 0.00003 0.00028 0.00031 2.33858 D102 -1.93845 0.00000 0.00004 0.00026 0.00029 -1.93815 D103 -0.59235 0.00000 0.00066 0.00037 0.00103 -0.59132 D104 1.35821 0.00000 0.00077 0.00036 0.00113 1.35934 D105 -2.72047 0.00000 0.00072 0.00036 0.00108 -2.71939 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002680 0.000006 NO RMS Displacement 0.000643 0.000004 NO Predicted change in Energy=-8.114109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160656 -0.597504 -0.028363 2 6 0 0.102551 -2.343003 0.415229 3 1 0 1.080420 -2.645239 0.795539 4 1 0 -0.651905 -2.501244 1.188126 5 1 0 -0.148133 -2.935881 -0.466498 6 6 0 -1.469851 -0.071371 -0.593850 7 1 0 -2.178213 -0.116475 0.235329 8 1 0 -1.416999 0.951711 -0.970089 9 1 0 -1.806661 -0.731333 -1.395526 10 6 0 1.328064 -0.383767 -1.388424 11 1 0 1.502883 0.676336 -1.572609 12 1 0 2.268195 -0.876735 -1.151875 13 1 0 0.897410 -0.837132 -2.283742 14 6 0 0.628454 0.360732 1.436473 15 1 0 1.574491 -0.053816 1.786377 16 1 0 -0.129708 0.137547 2.194180 17 6 0 0.748927 1.870381 1.197528 18 1 0 -0.239896 2.289622 0.988392 19 1 0 1.373356 2.063146 0.323031 20 6 0 1.367658 2.568545 2.406838 21 1 0 2.368568 2.177794 2.609703 22 1 0 1.457780 3.643686 2.229953 23 1 0 0.760446 2.424207 3.306045 24 7 0 3.768287 0.095813 0.773980 25 8 0 3.852083 2.398533 -0.086866 26 8 0 3.258385 -1.994483 1.954954 27 16 0 4.653098 1.201794 0.039467 28 16 0 4.327749 -1.316941 1.252388 29 8 0 6.042570 1.291428 0.439102 30 8 0 5.676654 -1.343515 1.778033 31 9 0 4.730649 0.610396 -1.498966 32 9 0 4.450179 -2.147090 -0.171586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801921 0.000000 3 H 2.391234 1.091884 0.000000 4 H 2.400902 1.091611 1.782081 0.000000 5 H 2.399025 1.091691 1.785092 1.783389 0.000000 6 C 1.804202 2.941259 3.880603 3.122300 3.157305 7 H 2.402338 3.192440 4.162592 2.987400 3.544409 8 H 2.403312 3.883720 4.721504 4.143206 4.120315 9 H 2.399454 3.085678 4.098663 3.337859 2.910986 10 C 1.805074 2.931494 3.153614 3.878479 3.089076 11 H 2.410174 3.876705 4.101154 4.728825 4.122796 12 H 2.404573 3.048897 2.886319 4.079415 3.247840 13 H 2.384735 3.191221 3.575572 4.150122 2.966527 14 C 1.811849 2.937634 3.106595 3.145139 3.884847 15 H 2.363855 3.047463 2.818038 3.362239 4.043412 16 H 2.358879 3.061330 3.341333 2.871942 4.065157 17 C 2.817682 4.333867 4.545581 4.590591 5.164674 18 H 3.087026 4.680492 5.112072 4.812696 5.425035 19 H 2.945026 4.586676 4.741093 5.067912 5.284747 20 C 4.172640 5.448882 5.464644 5.591660 6.391587 21 H 4.420016 5.512545 5.311512 5.747829 6.476609 22 H 4.976968 6.400806 6.461465 6.579995 7.289753 23 H 4.539688 5.613906 5.666067 5.544402 6.617261 24 N 3.760246 4.417482 3.839071 5.143377 5.105712 25 O 4.754607 6.065744 5.822404 6.776380 6.678459 26 O 3.934593 3.528669 2.551717 4.016865 4.284160 27 S 4.839845 5.780507 5.304275 6.570766 6.358314 28 S 4.418436 4.427859 3.538111 5.118951 5.060538 29 O 6.195442 6.963727 6.344078 7.730550 7.550831 30 O 5.851993 5.824674 4.877001 6.460572 6.442180 31 F 4.950407 5.814293 5.402599 6.773084 6.119197 32 F 4.563084 4.391423 3.541010 5.292023 4.674787 6 7 8 9 10 6 C 0.000000 7 H 1.091489 0.000000 8 H 1.091350 1.781432 0.000000 9 H 1.091639 1.782074 1.779177 0.000000 10 C 2.925281 3.873241 3.081214 3.153943 0.000000 11 H 3.217792 4.177039 2.994090 3.600830 1.090093 12 H 3.864323 4.719414 4.117878 4.084723 1.087575 13 H 3.007666 4.040362 3.206577 2.848179 1.092061 14 C 2.951577 3.089959 3.213203 3.891350 3.003960 15 H 3.864429 4.061091 4.190251 4.692092 3.201400 16 H 3.100442 2.845698 3.511778 4.056244 3.902809 17 C 3.449987 3.666275 3.199024 4.474805 3.479042 18 H 3.096864 3.180170 2.647872 4.154995 3.905734 19 H 3.671601 4.167983 3.270096 4.568923 2.986388 20 C 4.901504 4.949544 4.666059 5.951762 4.808506 21 H 5.482239 5.619122 5.352449 6.475910 4.860994 22 H 5.508768 5.598015 5.074579 6.552973 5.415704 23 H 5.139194 4.951776 5.019446 6.217093 5.499541 24 N 5.416364 5.974619 5.537286 6.039121 3.295554 25 O 5.889010 6.541677 5.535034 6.597730 3.975666 26 O 5.705346 6.003384 6.252612 6.202899 4.183148 27 S 6.285900 6.960100 6.158557 6.893814 3.950788 28 S 6.210652 6.693509 6.564169 6.707114 4.104000 29 O 7.704588 8.342960 7.599106 8.310708 5.326603 30 O 7.636537 8.098425 7.946077 8.151457 5.464229 31 F 6.303193 7.160202 6.179789 6.674381 3.546571 32 F 6.287580 6.944389 6.683109 6.530731 3.786503 11 12 13 14 15 11 H 0.000000 12 H 1.781782 0.000000 13 H 1.778453 1.778128 0.000000 14 C 3.149414 3.304485 3.917552 0.000000 15 H 3.438174 3.129177 4.199749 1.090536 0.000000 16 H 4.140573 4.239669 4.696462 1.094870 1.762730 17 C 3.109317 3.921035 4.412700 1.533183 2.175048 18 H 3.492663 4.571332 4.666575 2.162273 3.069281 19 H 2.352333 3.408663 3.928537 2.166298 2.581350 20 C 4.408485 5.034418 5.815610 2.522394 2.702689 21 H 4.527198 4.846617 5.932949 2.776001 2.507689 22 H 4.823554 5.703310 6.384762 3.477813 3.725843 23 H 5.235221 5.748268 6.473084 2.787589 3.018718 24 N 3.312935 2.627745 4.296741 3.219881 2.420760 25 O 3.269883 3.790821 4.901621 4.106699 3.835424 26 O 4.760122 3.447061 4.988006 3.568249 2.574899 27 S 3.577533 3.380435 4.864124 4.342438 3.755805 28 S 4.464709 3.196252 4.949914 4.066111 3.075883 29 O 5.003407 4.634442 6.198171 5.583333 4.856806 30 O 5.720748 4.518831 6.292504 5.339049 4.300131 31 F 3.229279 2.897535 4.171922 5.050459 4.603911 32 F 4.315223 2.708472 4.335822 4.845679 4.060171 16 17 18 19 20 16 H 0.000000 17 C 2.183582 0.000000 18 H 2.469311 1.094199 0.000000 19 H 3.077066 1.091703 1.759710 0.000000 20 C 2.863055 1.527315 2.161948 2.144228 0.000000 21 H 3.252176 2.170709 3.073311 2.496490 1.093463 22 H 3.848949 2.170940 2.501412 2.478222 1.093315 23 H 2.693963 2.180069 2.527907 3.066659 1.094584 24 N 4.148865 3.527750 4.574309 3.132004 3.813614 25 O 5.115651 3.399733 4.232296 2.534677 3.524178 26 O 4.010231 4.669930 5.614781 4.762443 4.959866 27 S 5.352629 4.126822 5.101491 3.402799 4.273940 28 S 4.782408 4.792703 5.825837 4.584444 5.019153 29 O 6.519874 5.378945 6.384943 4.733982 5.230470 30 O 6.006709 5.911734 6.987759 5.678093 5.853806 31 F 6.122580 4.971192 5.806295 4.086756 5.513562 32 F 5.638419 5.631501 6.559478 5.238088 6.195758 21 22 23 24 25 21 H 0.000000 22 H 1.767084 0.000000 23 H 1.769651 1.769570 0.000000 24 N 3.108656 4.477243 4.569451 0.000000 25 O 3.085616 3.556788 4.590285 2.459795 0.000000 26 O 4.316059 5.925096 5.252616 2.454392 4.880583 27 S 3.574600 4.579424 5.226621 1.595491 1.445603 28 S 4.230115 5.813792 5.562315 1.593031 3.978015 29 O 4.358377 5.455325 6.115831 2.591139 2.510091 30 O 4.902522 6.547923 6.379627 2.592614 4.561778 31 F 4.991726 5.815270 6.491576 2.521352 2.441995 32 F 5.547368 6.946576 6.826771 2.527782 4.585584 26 27 28 29 30 26 O 0.000000 27 S 3.978756 0.000000 28 S 1.447826 2.814437 0.000000 29 O 4.565820 1.448578 3.225777 0.000000 30 O 2.510594 3.247903 1.447948 2.978180 0.000000 31 F 4.569740 1.650013 3.383328 2.437427 3.930829 32 F 2.442505 3.361657 1.652827 3.838236 2.439464 31 32 31 F 0.000000 32 F 3.073162 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628468 -0.453815 -0.368575 2 6 0 -2.736179 -2.199111 0.066466 3 1 0 -1.754376 -2.543545 0.397580 4 1 0 -3.458753 -2.333135 0.873646 5 1 0 -3.052452 -2.774228 -0.805888 6 6 0 -4.261364 0.142103 -0.851976 7 1 0 -4.930658 0.118806 0.009912 8 1 0 -4.185012 1.165254 -1.223968 9 1 0 -4.662503 -0.497226 -1.640659 10 6 0 -1.519478 -0.276188 -1.781685 11 1 0 -1.310743 0.777481 -1.967465 12 1 0 -0.589931 -0.808506 -1.593537 13 1 0 -2.010351 -0.704557 -2.658122 14 6 0 -2.052891 0.472871 1.078062 15 1 0 -1.108865 0.017748 1.379637 16 1 0 -2.782522 0.274230 1.869846 17 6 0 -1.882756 1.978341 0.842978 18 1 0 -2.862586 2.438730 0.684087 19 1 0 -1.293395 2.152920 -0.059236 20 6 0 -1.179275 2.641177 2.025541 21 1 0 -0.186525 2.208817 2.177765 22 1 0 -1.054115 3.713222 1.851206 23 1 0 -1.748310 2.514090 2.951911 24 7 0 1.038464 0.087180 0.264183 25 8 0 1.174555 2.391585 -0.585401 26 8 0 0.500979 -1.990432 1.455265 27 16 0 1.931437 1.162586 -0.505033 28 16 0 1.562274 -1.350792 0.706456 29 8 0 3.340866 1.192966 -0.171919 30 8 0 2.932501 -1.435913 1.166657 31 9 0 1.911525 0.581075 -2.049051 32 9 0 1.582914 -2.173589 -0.726867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015278 0.2832390 0.2393197 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0202339124 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.9490709377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.9727184288 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000031 -0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 276. Iteration 1 A*A^-1 deviation from orthogonality is 6.42D-15 for 1790 611. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-12 for 2031 2002. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405824 A.U. after 8 cycles NFock= 8 Conv=0.38D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000014021 0.000003089 0.000011357 2 6 0.000002749 0.000039063 0.000016976 3 1 0.000001839 -0.000042996 -0.000012229 4 1 -0.000011363 0.000003194 -0.000000711 5 1 -0.000012255 0.000002792 -0.000000940 6 6 -0.000003525 -0.000005048 0.000011605 7 1 -0.000000231 0.000009965 0.000001143 8 1 0.000005305 0.000013248 0.000002502 9 1 -0.000002223 0.000017240 -0.000000278 10 6 -0.000021572 -0.000008867 -0.000020186 11 1 0.000010046 0.000005124 0.000001062 12 1 0.000007853 0.000030974 -0.000004253 13 1 -0.000006662 -0.000013123 0.000011635 14 6 0.000010081 0.000005805 -0.000010099 15 1 -0.000022747 -0.000001881 0.000014696 16 1 -0.000001915 0.000006618 0.000002002 17 6 0.000017176 0.000016938 0.000023706 18 1 0.000007481 0.000003878 -0.000001361 19 1 -0.000007930 -0.000001322 -0.000025673 20 6 0.000007382 -0.000000148 -0.000011263 21 1 0.000008251 -0.000004724 0.000001759 22 1 0.000011535 0.000001552 0.000002302 23 1 0.000008038 0.000001242 0.000000067 24 7 0.000036264 -0.000008039 -0.000016216 25 8 0.000017943 -0.000038542 0.000011308 26 8 -0.000021509 0.000033732 0.000004716 27 16 -0.000018575 0.000001141 0.000020402 28 16 -0.000002846 -0.000019025 -0.000019235 29 8 -0.000005312 -0.000010798 -0.000010647 30 8 0.000008877 -0.000023150 -0.000009835 31 9 -0.000000724 -0.000010391 -0.000009809 32 9 -0.000007407 -0.000007541 0.000015495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042996 RMS 0.000014212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029170 RMS 0.000006233 Search for a local minimum. Step number 38 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.05D-08 DEPred=-8.11D-08 R=-1.29D-01 Trust test=-1.29D-01 RLast= 1.14D-02 DXMaxT set to 2.76D-01 ITU= -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00080 0.00088 0.00184 0.00250 Eigenvalues --- 0.00366 0.00463 0.00559 0.00687 0.00891 Eigenvalues --- 0.01395 0.01634 0.02003 0.02425 0.02754 Eigenvalues --- 0.03385 0.03645 0.04027 0.04324 0.04518 Eigenvalues --- 0.04821 0.04947 0.05261 0.05475 0.05496 Eigenvalues --- 0.05612 0.05624 0.06105 0.06164 0.06283 Eigenvalues --- 0.06675 0.06812 0.06974 0.07483 0.08259 Eigenvalues --- 0.08782 0.08893 0.09732 0.10778 0.10881 Eigenvalues --- 0.11108 0.11484 0.12254 0.12876 0.13731 Eigenvalues --- 0.14248 0.14560 0.15629 0.15791 0.15972 Eigenvalues --- 0.16018 0.16067 0.16085 0.16185 0.16856 Eigenvalues --- 0.16943 0.18424 0.19293 0.21255 0.23102 Eigenvalues --- 0.24745 0.25117 0.25180 0.26396 0.29434 Eigenvalues --- 0.29807 0.30078 0.32629 0.33657 0.34087 Eigenvalues --- 0.34274 0.34372 0.34535 0.34623 0.34651 Eigenvalues --- 0.34676 0.34700 0.34701 0.34723 0.34774 Eigenvalues --- 0.35022 0.35734 0.37917 0.40890 0.44821 Eigenvalues --- 0.51224 0.81187 0.95036 0.98930 1.01438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.84474373D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.02623 -1.13176 -0.15896 0.20025 0.06423 Iteration 1 RMS(Cart)= 0.00059865 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40514 0.00000 0.00002 0.00000 0.00002 3.40515 R2 3.40945 -0.00001 0.00008 -0.00001 0.00006 3.40951 R3 3.41109 0.00001 -0.00003 0.00001 -0.00003 3.41107 R4 3.42390 -0.00001 0.00000 0.00000 0.00000 3.42390 R5 2.06336 0.00001 -0.00001 0.00000 -0.00001 2.06335 R6 2.06285 0.00000 -0.00001 0.00000 0.00000 2.06284 R7 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R8 4.82205 0.00000 0.00012 0.00029 0.00041 4.82246 R9 2.06262 0.00000 -0.00001 0.00000 -0.00001 2.06261 R10 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R11 2.06290 0.00000 -0.00001 0.00000 -0.00001 2.06289 R12 2.05998 0.00001 -0.00002 0.00000 -0.00002 2.05996 R13 2.05522 0.00001 -0.00002 0.00000 -0.00002 2.05520 R14 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R15 5.11827 0.00001 -0.00012 -0.00051 -0.00063 5.11764 R16 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06080 R17 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R18 2.89730 0.00000 0.00006 -0.00001 0.00006 2.89735 R19 4.57457 0.00002 0.00077 0.00074 0.00152 4.57609 R20 4.86585 0.00000 0.00028 -0.00051 -0.00022 4.86563 R21 2.06774 0.00000 -0.00001 0.00000 -0.00001 2.06773 R22 2.06302 0.00000 -0.00002 0.00000 -0.00002 2.06299 R23 2.88621 -0.00001 0.00002 -0.00001 0.00000 2.88621 R24 4.78984 0.00000 -0.00157 -0.00044 -0.00201 4.78784 R25 2.06634 0.00000 -0.00001 0.00001 0.00000 2.06634 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 -0.00001 0.00000 -0.00001 2.06846 R28 3.01504 -0.00003 0.00005 -0.00004 0.00001 3.01505 R29 3.01039 -0.00001 -0.00005 -0.00001 -0.00006 3.01033 R30 2.73179 -0.00003 0.00005 -0.00001 0.00004 2.73184 R31 2.73600 0.00000 -0.00002 0.00000 -0.00002 2.73597 R32 2.73741 -0.00001 -0.00001 0.00000 -0.00001 2.73740 R33 3.11807 0.00001 -0.00010 0.00002 -0.00008 3.11799 R34 2.73622 0.00001 -0.00001 0.00000 0.00000 2.73622 R35 3.12339 -0.00002 -0.00003 -0.00003 -0.00006 3.12333 A1 1.90763 0.00000 -0.00001 0.00001 0.00000 1.90763 A2 1.89763 0.00000 -0.00010 -0.00003 -0.00013 1.89750 A3 1.89822 0.00000 0.00018 0.00000 0.00018 1.89840 A4 1.88998 0.00000 -0.00008 0.00001 -0.00007 1.88991 A5 1.90975 0.00000 -0.00014 0.00001 -0.00013 1.90962 A6 1.96011 0.00000 0.00015 0.00000 0.00015 1.96027 A7 1.90181 0.00002 0.00004 0.00003 0.00007 1.90188 A8 1.91454 0.00000 0.00003 0.00001 0.00003 1.91457 A9 1.91203 0.00000 -0.00007 -0.00001 -0.00008 1.91195 A10 1.90947 0.00000 -0.00002 0.00000 -0.00002 1.90945 A11 1.91414 -0.00001 0.00000 -0.00001 -0.00002 1.91413 A12 1.91179 0.00000 0.00003 -0.00002 0.00001 1.91180 A13 2.59072 -0.00003 -0.00020 -0.00009 -0.00029 2.59044 A14 1.91384 0.00000 0.00002 0.00001 0.00002 1.91386 A15 1.91523 -0.00001 -0.00005 -0.00001 -0.00006 1.91516 A16 1.90997 0.00000 0.00000 0.00001 0.00002 1.90999 A17 1.90929 0.00000 0.00001 0.00000 0.00000 1.90929 A18 1.90993 0.00000 0.00004 0.00000 0.00005 1.90998 A19 1.90552 0.00000 -0.00002 -0.00001 -0.00003 1.90549 A20 1.92429 0.00001 0.00002 0.00004 0.00007 1.92436 A21 1.91932 0.00000 0.00002 -0.00004 -0.00002 1.91929 A22 1.88970 -0.00001 0.00000 -0.00003 -0.00003 1.88967 A23 1.91657 -0.00001 0.00002 -0.00001 0.00001 1.91658 A24 1.90545 0.00001 -0.00013 0.00006 -0.00007 1.90538 A25 1.90819 0.00000 0.00006 -0.00002 0.00004 1.90823 A26 2.98469 -0.00001 -0.00064 0.00005 -0.00059 2.98410 A27 1.85703 0.00000 0.00018 -0.00001 0.00017 1.85720 A28 1.84722 0.00000 -0.00002 0.00000 -0.00002 1.84719 A29 1.99878 0.00000 -0.00001 -0.00001 -0.00002 1.99877 A30 1.87672 0.00000 -0.00005 -0.00002 -0.00007 1.87665 A31 1.93493 0.00000 -0.00009 0.00002 -0.00007 1.93486 A32 1.94227 0.00000 0.00000 0.00001 0.00001 1.94227 A33 2.25039 0.00000 -0.00060 -0.00040 -0.00101 2.24939 A34 2.63586 0.00000 -0.00004 0.00031 0.00027 2.63612 A35 1.02548 -0.00001 -0.00013 -0.00003 -0.00016 1.02533 A36 1.91351 0.00000 0.00003 0.00000 0.00003 1.91354 A37 1.92159 -0.00001 0.00001 -0.00003 -0.00002 1.92158 A38 1.93749 -0.00001 -0.00003 0.00001 -0.00002 1.93747 A39 1.87144 0.00000 0.00008 0.00000 0.00008 1.87152 A40 1.92015 0.00000 -0.00003 0.00004 0.00000 1.92015 A41 1.89845 0.00001 -0.00006 -0.00001 -0.00006 1.89839 A42 2.36350 -0.00002 0.00069 -0.00005 0.00064 2.36414 A43 1.93303 0.00000 -0.00001 0.00000 -0.00002 1.93302 A44 1.93351 0.00000 -0.00002 0.00000 -0.00001 1.93349 A45 1.94491 0.00000 0.00001 0.00001 0.00002 1.94493 A46 1.88176 0.00000 -0.00001 -0.00001 -0.00002 1.88174 A47 1.88415 0.00000 0.00003 -0.00001 0.00002 1.88417 A48 1.88421 0.00000 0.00001 0.00000 0.00001 1.88422 A49 2.40083 -0.00001 -0.00006 0.00015 0.00010 2.40093 A50 1.70909 0.00000 -0.00002 -0.00020 -0.00021 1.70888 A51 2.16306 0.00001 0.00008 0.00005 0.00013 2.16319 A52 2.00226 0.00002 -0.00001 -0.00014 -0.00015 2.00211 A53 1.16395 0.00001 0.00011 -0.00006 0.00004 1.16399 A54 2.12854 0.00000 -0.00095 -0.00020 -0.00115 2.12739 A55 1.66950 0.00001 0.00015 0.00027 0.00043 1.66993 A56 1.88263 0.00000 -0.00001 -0.00003 -0.00004 1.88258 A57 2.03513 0.00000 0.00002 -0.00001 0.00001 2.03514 A58 1.77915 0.00000 -0.00001 0.00000 -0.00001 1.77914 A59 2.09946 0.00000 -0.00003 0.00003 -0.00001 2.09945 A60 1.81448 0.00000 0.00002 0.00002 0.00004 1.81452 A61 1.80732 0.00000 0.00002 0.00000 0.00002 1.80734 A62 1.87691 -0.00001 0.00001 -0.00003 -0.00002 1.87689 A63 2.04033 0.00000 -0.00006 0.00001 -0.00005 2.04028 A64 1.78514 0.00000 0.00009 -0.00001 0.00008 1.78522 A65 2.09824 0.00000 0.00000 0.00002 0.00002 2.09826 A66 1.81083 0.00000 -0.00002 0.00001 0.00000 1.81083 A67 1.80754 0.00000 0.00000 0.00000 -0.00001 1.80753 A68 1.58737 0.00000 0.00017 0.00004 0.00021 1.58758 D1 -3.10103 0.00000 -0.00013 0.00007 -0.00006 -3.10109 D2 -1.01108 0.00000 -0.00011 0.00009 -0.00002 -1.01110 D3 1.08801 0.00000 -0.00011 0.00007 -0.00004 1.08796 D4 1.12234 0.00000 0.00003 0.00007 0.00010 1.12244 D5 -3.07089 0.00000 0.00004 0.00009 0.00014 -3.07076 D6 -0.97181 0.00000 0.00005 0.00007 0.00012 -0.97169 D7 -1.01699 -0.00001 -0.00020 0.00008 -0.00012 -1.01711 D8 1.07296 0.00000 -0.00019 0.00011 -0.00008 1.07288 D9 -3.11114 0.00000 -0.00018 0.00008 -0.00010 -3.11123 D10 1.15484 0.00000 -0.00069 0.00003 -0.00066 1.15418 D11 -3.03079 0.00000 -0.00070 0.00002 -0.00068 -3.03147 D12 -0.94025 0.00000 -0.00075 0.00001 -0.00074 -0.94099 D13 -3.06374 0.00000 -0.00086 0.00000 -0.00086 -3.06460 D14 -0.96619 0.00000 -0.00087 0.00000 -0.00088 -0.96706 D15 1.12435 -0.00001 -0.00092 -0.00002 -0.00094 1.12341 D16 -0.92206 0.00000 -0.00081 0.00002 -0.00079 -0.92286 D17 1.17549 0.00000 -0.00082 0.00001 -0.00081 1.17468 D18 -3.01715 0.00000 -0.00088 0.00000 -0.00088 -3.01803 D19 -2.98522 0.00000 0.00006 -0.00028 -0.00022 -2.98544 D20 -0.86940 0.00000 0.00011 -0.00029 -0.00018 -0.86958 D21 1.21449 -0.00001 0.00020 -0.00036 -0.00016 1.21433 D22 1.22701 0.00000 0.00017 -0.00028 -0.00011 1.22690 D23 -2.94035 0.00000 0.00022 -0.00029 -0.00007 -2.94042 D24 -0.85646 -0.00001 0.00031 -0.00036 -0.00005 -0.85651 D25 -0.88374 0.00000 0.00031 -0.00030 0.00001 -0.88373 D26 1.23208 0.00000 0.00036 -0.00031 0.00005 1.23213 D27 -2.96721 0.00000 0.00045 -0.00038 0.00007 -2.96714 D28 0.97459 0.00000 -0.00056 -0.00036 -0.00093 0.97366 D29 -1.01848 0.00000 -0.00057 -0.00034 -0.00091 -1.01939 D30 3.11857 0.00000 -0.00055 -0.00035 -0.00090 3.11767 D31 3.05730 0.00000 -0.00055 -0.00034 -0.00090 3.05641 D32 1.06424 0.00000 -0.00056 -0.00032 -0.00089 1.06336 D33 -1.08190 0.00000 -0.00054 -0.00033 -0.00087 -1.08277 D34 -1.12655 0.00000 -0.00065 -0.00033 -0.00098 -1.12752 D35 -3.11961 0.00000 -0.00066 -0.00030 -0.00096 -3.12057 D36 1.01743 0.00000 -0.00063 -0.00031 -0.00095 1.01648 D37 0.47754 0.00000 0.00106 -0.00005 0.00102 0.47856 D38 -1.61554 -0.00001 0.00102 -0.00007 0.00094 -1.61460 D39 2.57039 0.00000 0.00100 -0.00004 0.00096 2.57134 D40 0.05680 0.00000 -0.00095 0.00013 -0.00082 0.05598 D41 -1.37119 -0.00001 -0.00172 -0.00029 -0.00200 -1.37319 D42 -0.17847 0.00000 0.00216 0.00319 0.00535 -0.17313 D43 1.94197 0.00000 0.00221 0.00321 0.00542 1.94739 D44 -2.25104 0.00001 0.00210 0.00326 0.00537 -2.24567 D45 -0.68824 0.00000 -0.00280 -0.00332 -0.00612 -0.69437 D46 1.23073 0.00000 -0.00050 0.00026 -0.00024 1.23049 D47 -0.42276 0.00000 0.00098 0.00078 0.00176 -0.42100 D48 -3.07962 0.00000 -0.00046 0.00024 -0.00021 -3.07984 D49 1.55008 0.00000 0.00102 0.00076 0.00178 1.55186 D50 -0.95288 0.00000 -0.00055 0.00026 -0.00029 -0.95318 D51 -2.60637 0.00000 0.00093 0.00078 0.00170 -2.60466 D52 1.18218 0.00000 0.00010 0.00025 0.00035 1.18253 D53 -0.87267 0.00001 -0.00002 0.00028 0.00025 -0.87242 D54 -2.97592 0.00000 0.00006 0.00030 0.00036 -2.97556 D55 -2.99970 0.00000 0.00026 0.00025 0.00051 -2.99919 D56 1.22863 0.00001 0.00014 0.00028 0.00042 1.22905 D57 -0.87462 0.00000 0.00022 0.00030 0.00052 -0.87410 D58 -0.91180 0.00000 0.00014 0.00025 0.00039 -0.91141 D59 -2.96665 0.00001 0.00001 0.00028 0.00029 -2.96636 D60 1.21329 0.00000 0.00009 0.00030 0.00039 1.21368 D61 0.72207 0.00000 0.00033 -0.00027 0.00006 0.72213 D62 -2.57859 0.00000 0.00035 -0.00019 0.00016 -2.57842 D63 -3.01958 0.00000 0.00013 0.00008 0.00021 -3.01937 D64 -0.03706 0.00000 0.00016 0.00016 0.00031 -0.03674 D65 -0.09018 0.00000 -0.00052 -0.00067 -0.00118 -0.09137 D66 2.04686 0.00000 -0.00165 -0.00099 -0.00265 2.04421 D67 -2.09646 0.00000 0.00096 0.00016 0.00112 -2.09534 D68 0.04058 0.00000 -0.00017 -0.00017 -0.00034 0.04024 D69 -1.55194 0.00000 -0.00005 -0.00067 -0.00072 -1.55266 D70 2.65054 0.00001 -0.00015 -0.00065 -0.00079 2.64975 D71 0.57466 0.00000 -0.00012 -0.00068 -0.00080 0.57385 D72 1.04794 0.00000 0.00014 -0.00005 0.00009 1.04803 D73 3.13518 0.00000 0.00011 -0.00006 0.00005 3.13523 D74 -1.04983 0.00000 0.00011 -0.00005 0.00006 -1.04977 D75 -3.11404 0.00000 0.00013 -0.00002 0.00011 -3.11393 D76 -1.02680 0.00000 0.00010 -0.00003 0.00007 -1.02673 D77 1.07137 0.00000 0.00010 -0.00002 0.00008 1.07145 D78 -1.06895 0.00000 0.00018 -0.00001 0.00016 -1.06879 D79 1.01829 0.00000 0.00015 -0.00002 0.00013 1.01842 D80 3.11646 0.00000 0.00015 -0.00001 0.00014 3.11660 D81 1.25650 0.00001 0.00007 0.00054 0.00061 1.25712 D82 -0.06761 0.00000 0.00009 0.00009 0.00017 -0.06743 D83 2.35753 0.00000 0.00004 0.00008 0.00012 2.35766 D84 -1.97181 0.00000 0.00007 0.00008 0.00015 -1.97165 D85 -3.01897 0.00000 0.00007 0.00000 0.00008 -3.01889 D86 -0.59383 0.00000 0.00003 0.00000 0.00003 -0.59380 D87 1.36002 0.00000 0.00006 -0.00001 0.00005 1.36007 D88 0.05911 0.00000 -0.00025 -0.00026 -0.00051 0.05861 D89 -2.36320 0.00000 -0.00020 -0.00026 -0.00046 -2.36365 D90 1.95982 0.00000 -0.00022 -0.00026 -0.00048 1.95934 D91 3.07151 0.00000 -0.00025 -0.00018 -0.00042 3.07109 D92 0.64920 -0.00001 -0.00019 -0.00018 -0.00037 0.64883 D93 -1.31097 0.00000 -0.00022 -0.00017 -0.00040 -1.31136 D94 -0.25403 -0.00001 -0.00002 -0.00012 -0.00014 -0.25417 D95 -2.64784 -0.00001 0.00001 -0.00010 -0.00009 -2.64793 D96 1.62574 0.00000 -0.00002 -0.00012 -0.00015 1.62560 D97 1.09642 0.00001 0.00061 0.00036 0.00097 1.09739 D98 -2.79287 0.00002 0.00053 0.00035 0.00088 -2.79199 D99 -0.78642 0.00001 0.00051 0.00037 0.00088 -0.78554 D100 -0.05531 0.00000 0.00023 0.00022 0.00045 -0.05486 D101 2.33858 0.00000 0.00014 0.00022 0.00036 2.33894 D102 -1.93815 0.00000 0.00013 0.00024 0.00036 -1.93779 D103 -0.59132 0.00000 0.00069 0.00018 0.00087 -0.59045 D104 1.35934 0.00000 0.00073 0.00015 0.00088 1.36022 D105 -2.71939 0.00000 0.00072 0.00018 0.00090 -2.71849 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002497 0.000006 NO RMS Displacement 0.000599 0.000004 NO Predicted change in Energy=-6.560415D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160813 -0.597457 -0.028293 2 6 0 0.103183 -2.343084 0.414890 3 1 0 1.081095 -2.645211 0.795162 4 1 0 -0.651267 -2.501758 1.187702 5 1 0 -0.147298 -2.935756 -0.467035 6 6 0 -1.469830 -0.071659 -0.593807 7 1 0 -2.178415 -0.117797 0.235117 8 1 0 -1.417320 0.951769 -0.969150 9 1 0 -1.806065 -0.731062 -1.396178 10 6 0 1.328107 -0.383333 -1.388372 11 1 0 1.502610 0.676803 -1.572616 12 1 0 2.268377 -0.876023 -1.151840 13 1 0 0.897531 -0.836796 -2.283679 14 6 0 0.628094 0.360852 1.436659 15 1 0 1.573749 -0.053882 1.787354 16 1 0 -0.130622 0.138078 2.193929 17 6 0 0.749273 1.870442 1.197502 18 1 0 -0.239303 2.290098 0.988051 19 1 0 1.374078 2.062783 0.323196 20 6 0 1.368012 2.568499 2.406872 21 1 0 2.368733 2.177389 2.609968 22 1 0 1.458597 3.643581 2.229868 23 1 0 0.760563 2.424508 3.305970 24 7 0 3.768036 0.095811 0.774111 25 8 0 3.851619 2.398368 -0.087141 26 8 0 3.258266 -1.993830 1.956195 27 16 0 4.652674 1.201622 0.039127 28 16 0 4.327403 -1.316869 1.252747 29 8 0 6.042255 1.291308 0.438352 30 8 0 5.676587 -1.343494 1.777664 31 9 0 4.729740 0.609938 -1.499176 32 9 0 4.448875 -2.147695 -0.170874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801929 0.000000 3 H 2.391295 1.091878 0.000000 4 H 2.400934 1.091609 1.782062 0.000000 5 H 2.398973 1.091693 1.785078 1.783394 0.000000 6 C 1.804235 2.941294 3.880672 3.122370 3.157248 7 H 2.402384 3.192164 4.162437 2.987117 3.543918 8 H 2.403293 3.883756 4.721561 4.143151 4.120428 9 H 2.399494 3.086068 4.098979 3.338467 2.911270 10 C 1.805059 2.931352 3.153558 3.878377 3.088778 11 H 2.410205 3.876635 4.101198 4.728826 4.122510 12 H 2.404534 3.048767 2.886257 4.079313 3.247606 13 H 2.384702 3.190952 3.575377 4.149863 2.966058 14 C 1.811848 2.937824 3.106951 3.145358 3.884959 15 H 2.363988 3.047403 2.818180 3.361900 4.043448 16 H 2.358860 3.061995 3.342381 2.872681 4.065645 17 C 2.817691 4.334018 4.545669 4.591050 5.164694 18 H 3.087235 4.681045 5.112527 4.813674 5.425430 19 H 2.944900 4.586420 4.740654 5.067981 5.284359 20 C 4.172605 5.448984 5.464678 5.592081 6.391583 21 H 4.419853 5.512328 5.311215 5.747839 6.476311 22 H 4.976940 6.400894 6.461408 6.580488 7.289709 23 H 4.539746 5.614306 5.666477 5.545126 6.617569 24 N 3.759857 4.416831 3.838398 5.142826 5.104967 25 O 4.753996 6.064996 5.821679 6.775872 6.677465 26 O 3.934751 3.528760 2.551934 4.016593 4.284522 27 S 4.839219 5.779620 5.303385 6.570087 6.357187 28 S 4.418041 4.427093 3.537286 5.118139 5.059782 29 O 6.194881 6.962897 6.343233 7.729949 7.549726 30 O 5.851651 5.824016 4.876303 6.459982 6.441398 31 F 4.949383 5.812833 5.401166 6.771795 6.117415 32 F 4.561912 4.389344 3.538742 5.289853 4.672640 6 7 8 9 10 6 C 0.000000 7 H 1.091484 0.000000 8 H 1.091350 1.781431 0.000000 9 H 1.091635 1.782095 1.779156 0.000000 10 C 2.925223 3.873232 3.081496 3.153413 0.000000 11 H 3.217711 4.177228 2.994289 3.600076 1.090085 12 H 3.864272 4.719377 4.118078 4.084336 1.087566 13 H 3.007574 4.040142 3.207100 2.847503 1.092062 14 C 2.951464 3.090194 3.212604 3.891320 3.004102 15 H 3.864404 4.061066 4.190006 4.692184 3.202205 16 H 3.099829 2.845325 3.510379 4.056031 3.902902 17 C 3.450356 3.667510 3.198823 4.474902 3.478691 18 H 3.097478 3.181984 2.647544 4.155322 3.905303 19 H 3.672132 4.169280 3.270538 4.568931 2.985811 20 C 4.901821 4.950742 4.665771 5.951895 4.808199 21 H 5.482422 5.619995 5.352236 6.475896 4.860753 22 H 5.509250 5.599540 5.074492 6.553147 5.415231 23 H 5.139433 4.952882 5.018844 6.217347 5.499357 24 N 5.416131 5.974648 5.537106 6.038582 3.295324 25 O 5.888596 6.541884 5.534646 6.596689 3.974817 26 O 5.705448 6.003258 6.252623 6.203260 4.183938 27 S 6.285452 6.960105 6.158237 6.892799 3.950010 28 S 6.210331 6.693206 6.563946 6.706669 4.103995 29 O 7.704184 8.343039 7.598790 8.309730 5.325836 30 O 7.636276 8.098323 7.945863 8.150977 5.463970 31 F 6.302296 7.159608 6.179331 6.672754 3.545415 32 F 6.286483 6.943075 6.682527 6.529357 3.786089 11 12 13 14 15 11 H 0.000000 12 H 1.781775 0.000000 13 H 1.778402 1.778150 0.000000 14 C 3.149657 3.304650 3.917636 0.000000 15 H 3.439239 3.130062 4.200421 1.090529 0.000000 16 H 4.140596 4.240021 4.696430 1.094869 1.762678 17 C 3.108994 3.920479 4.412452 1.533213 2.175020 18 H 3.491990 4.570768 4.666270 2.162317 3.069248 19 H 2.351928 3.407652 3.928162 2.166301 2.581453 20 C 4.408282 5.033867 5.815381 2.522399 2.702409 21 H 4.527243 4.846091 5.932750 2.776019 2.507441 22 H 4.823131 5.702501 6.384409 3.477819 3.725629 23 H 5.235047 5.747964 6.472947 2.787571 3.018259 24 N 3.313130 2.627304 4.296467 3.220007 2.421562 25 O 3.269291 3.789707 4.900785 4.106647 3.836138 26 O 4.760999 3.448079 4.988820 3.568227 2.574782 27 S 3.577157 3.379332 4.863298 4.342491 3.756643 28 S 4.465071 3.196243 4.949828 4.066135 3.076288 29 O 5.002997 4.633377 6.197294 5.583502 4.857663 30 O 5.720844 4.518453 6.292108 5.339322 4.300752 31 F 3.228658 2.896037 4.170649 5.050214 4.604587 32 F 4.315455 2.708139 4.335256 4.845135 4.060180 16 17 18 19 20 16 H 0.000000 17 C 2.183614 0.000000 18 H 2.469239 1.094195 0.000000 19 H 3.077053 1.091690 1.759745 0.000000 20 C 2.863249 1.527317 2.161948 2.144175 0.000000 21 H 3.252484 2.170698 3.073299 2.496357 1.093461 22 H 3.849085 2.170931 2.501377 2.478197 1.093314 23 H 2.694181 2.180082 2.527953 3.066625 1.094581 24 N 4.149362 3.527251 4.573776 3.131028 3.813162 25 O 5.115705 3.399054 4.231241 2.533615 3.523826 26 O 4.010750 4.669396 5.614474 4.761613 4.958933 27 S 5.352964 4.126220 5.100654 3.401689 4.273590 28 S 4.782958 4.792183 5.825382 4.583475 5.018574 29 O 6.520461 5.378416 6.384177 4.732896 5.230184 30 O 6.007663 5.911379 6.987434 5.677128 5.853495 31 F 6.122483 4.970419 5.805224 4.085617 5.513110 32 F 5.638161 5.630714 6.558668 5.237042 6.195077 21 22 23 24 25 21 H 0.000000 22 H 1.767072 0.000000 23 H 1.769661 1.769572 0.000000 24 N 3.108276 4.476539 4.569249 0.000000 25 O 3.085803 3.556071 4.590046 2.459778 0.000000 26 O 4.314829 5.924028 5.251869 2.454341 4.880440 27 S 3.574595 4.578716 5.226495 1.595495 1.445625 28 S 4.229453 5.812992 5.562012 1.593000 3.978021 29 O 4.358419 5.454598 6.115852 2.591142 2.510101 30 O 4.902167 6.547278 6.379722 2.592544 4.561747 31 F 4.991625 5.814562 6.491261 2.521316 2.442011 32 F 5.546749 6.945805 6.826210 2.527817 4.585893 26 27 28 29 30 26 O 0.000000 27 S 3.978748 0.000000 28 S 1.447815 2.814511 0.000000 29 O 4.565805 1.448571 3.225918 0.000000 30 O 2.510595 3.247849 1.447945 2.978196 0.000000 31 F 4.569949 1.649971 3.383421 2.437411 3.930661 32 F 2.442468 3.362077 1.652793 3.838848 2.439430 31 32 31 F 0.000000 32 F 3.073729 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628115 -0.453722 -0.368566 2 6 0 -2.735336 -2.199245 0.065716 3 1 0 -1.753472 -2.543618 0.396698 4 1 0 -3.457900 -2.333867 0.872802 5 1 0 -3.051421 -2.774004 -0.806945 6 6 0 -4.261185 0.141930 -0.851832 7 1 0 -4.930733 0.117438 0.009819 8 1 0 -4.185146 1.165505 -1.222719 9 1 0 -4.661772 -0.496716 -1.641344 10 6 0 -1.519265 -0.275418 -1.781683 11 1 0 -1.310872 0.778337 -1.967312 12 1 0 -0.589555 -0.807483 -1.593682 13 1 0 -2.010081 -0.703729 -2.658180 14 6 0 -2.053022 0.472793 1.078372 15 1 0 -1.109332 0.017452 1.380642 16 1 0 -2.783187 0.274426 1.869731 17 6 0 -1.882229 1.978224 0.843322 18 1 0 -2.861822 2.439034 0.684222 19 1 0 -1.292528 2.152545 -0.058705 20 6 0 -1.178720 2.640741 2.026049 21 1 0 -0.186149 2.208017 2.178402 22 1 0 -1.053128 3.712744 1.851773 23 1 0 -1.747955 2.513827 2.952317 24 7 0 1.038417 0.087184 0.264275 25 8 0 1.174207 2.391600 -0.585274 26 8 0 0.501213 -1.990023 1.456084 27 16 0 1.931150 1.162591 -0.505225 28 16 0 1.562184 -1.350787 0.706494 29 8 0 3.340677 1.192984 -0.172559 30 8 0 2.932667 -1.436028 1.165901 31 9 0 1.910716 0.581106 -2.049201 32 9 0 1.581833 -2.173954 -0.726592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015096 0.2832888 0.2393662 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0790781177 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0079098131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0315564309 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000035 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 277. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 2116 890. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-12 for 2081 2004. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405834 A.U. after 8 cycles NFock= 8 Conv=0.40D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000035542 0.000001405 0.000001063 2 6 -0.000002384 0.000039391 0.000021349 3 1 0.000006584 -0.000041820 -0.000010444 4 1 -0.000012489 0.000003683 0.000000071 5 1 -0.000014874 0.000002027 -0.000000127 6 6 0.000007095 -0.000007522 0.000016438 7 1 -0.000000950 0.000011138 0.000001055 8 1 0.000005570 0.000013829 -0.000000328 9 1 -0.000003103 0.000015221 0.000000557 10 6 -0.000017549 -0.000000744 -0.000021215 11 1 0.000010805 0.000009252 0.000002671 12 1 0.000008892 0.000028089 -0.000009486 13 1 -0.000004960 -0.000018005 0.000014267 14 6 0.000017485 0.000018135 -0.000002653 15 1 -0.000015165 -0.000012099 0.000002517 16 1 -0.000004452 0.000006430 0.000001745 17 6 0.000017533 0.000005901 0.000032533 18 1 0.000006852 0.000002418 -0.000005487 19 1 -0.000014392 0.000002877 -0.000026787 20 6 0.000003667 0.000000140 -0.000012413 21 1 0.000008514 -0.000005728 0.000003066 22 1 0.000011408 0.000002541 0.000002804 23 1 0.000008065 0.000001409 0.000001781 24 7 0.000024398 0.000004246 -0.000026960 25 8 0.000042606 -0.000056848 0.000004618 26 8 -0.000028304 0.000021998 0.000007646 27 16 -0.000043783 0.000015348 0.000043603 28 16 0.000010545 -0.000001198 -0.000000079 29 8 -0.000000243 -0.000010993 -0.000010817 30 8 0.000013330 -0.000028138 -0.000009311 31 9 0.000003336 -0.000013269 -0.000026411 32 9 -0.000008497 -0.000009116 0.000004734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056848 RMS 0.000016863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052719 RMS 0.000007421 Search for a local minimum. Step number 39 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.00D-07 DEPred=-6.56D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.36D-02 DXMaxT set to 2.76D-01 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00075 0.00090 0.00179 0.00235 Eigenvalues --- 0.00360 0.00454 0.00548 0.00740 0.00919 Eigenvalues --- 0.01380 0.01599 0.01912 0.02358 0.02732 Eigenvalues --- 0.03240 0.03690 0.04022 0.04111 0.04523 Eigenvalues --- 0.04789 0.04941 0.05254 0.05468 0.05494 Eigenvalues --- 0.05573 0.05624 0.06091 0.06145 0.06312 Eigenvalues --- 0.06676 0.06842 0.06877 0.07467 0.08261 Eigenvalues --- 0.08741 0.08961 0.09743 0.10801 0.10899 Eigenvalues --- 0.11043 0.11489 0.12247 0.12794 0.13734 Eigenvalues --- 0.14349 0.14541 0.15258 0.15777 0.15926 Eigenvalues --- 0.15995 0.16056 0.16079 0.16188 0.16654 Eigenvalues --- 0.16982 0.18407 0.19249 0.21311 0.23088 Eigenvalues --- 0.24758 0.25009 0.25159 0.26524 0.29418 Eigenvalues --- 0.29766 0.30310 0.32551 0.33774 0.34091 Eigenvalues --- 0.34273 0.34374 0.34537 0.34622 0.34651 Eigenvalues --- 0.34675 0.34695 0.34700 0.34718 0.34772 Eigenvalues --- 0.35034 0.35861 0.37930 0.41244 0.44900 Eigenvalues --- 0.52350 0.81245 0.97341 1.00005 1.02304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.00840226D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.29756 -1.32291 -0.64251 0.75737 -0.08951 Iteration 1 RMS(Cart)= 0.00070398 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40515 0.00000 0.00002 -0.00001 0.00001 3.40517 R2 3.40951 -0.00002 0.00004 -0.00002 0.00001 3.40952 R3 3.41107 0.00002 0.00000 0.00001 0.00001 3.41108 R4 3.42390 0.00000 -0.00002 0.00001 -0.00001 3.42389 R5 2.06335 0.00001 0.00000 0.00000 0.00000 2.06335 R6 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R7 2.06300 0.00000 0.00001 0.00000 0.00002 2.06302 R8 4.82246 0.00000 0.00088 0.00008 0.00096 4.82342 R9 2.06261 0.00000 -0.00001 0.00000 -0.00001 2.06259 R10 2.06235 0.00001 0.00001 0.00000 0.00001 2.06237 R11 2.06289 0.00000 -0.00001 0.00000 -0.00001 2.06288 R12 2.05996 0.00001 0.00000 0.00000 -0.00001 2.05996 R13 2.05520 0.00001 -0.00002 0.00000 -0.00001 2.05519 R14 2.06370 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11764 0.00001 -0.00056 -0.00027 -0.00083 5.11681 R16 2.06080 0.00000 -0.00001 0.00001 -0.00001 2.06079 R17 2.06900 0.00000 0.00000 0.00001 0.00001 2.06901 R18 2.89735 -0.00001 0.00006 0.00000 0.00006 2.89741 R19 4.57609 0.00001 0.00196 0.00056 0.00252 4.57861 R20 4.86563 0.00000 -0.00070 -0.00003 -0.00073 4.86490 R21 2.06773 0.00000 -0.00001 0.00000 -0.00001 2.06772 R22 2.06299 0.00001 -0.00001 0.00001 0.00000 2.06299 R23 2.88621 -0.00001 -0.00001 -0.00001 -0.00002 2.88619 R24 4.78784 0.00001 -0.00166 0.00011 -0.00155 4.78628 R25 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01505 -0.00003 -0.00005 0.00000 -0.00005 3.01500 R29 3.01033 -0.00001 -0.00009 0.00002 -0.00006 3.01028 R30 2.73184 -0.00005 0.00002 -0.00002 0.00000 2.73184 R31 2.73597 0.00001 -0.00002 0.00000 -0.00002 2.73596 R32 2.73740 -0.00001 -0.00002 0.00000 -0.00002 2.73738 R33 3.11799 0.00002 -0.00006 0.00005 -0.00001 3.11798 R34 2.73622 0.00001 0.00000 -0.00001 0.00000 2.73622 R35 3.12333 -0.00001 -0.00009 0.00002 -0.00007 3.12325 A1 1.90763 0.00000 0.00001 0.00001 0.00002 1.90765 A2 1.89750 0.00000 -0.00013 0.00000 -0.00013 1.89737 A3 1.89840 0.00000 0.00019 -0.00003 0.00016 1.89856 A4 1.88991 0.00000 -0.00009 0.00000 -0.00009 1.88982 A5 1.90962 0.00000 -0.00014 -0.00002 -0.00016 1.90946 A6 1.96027 0.00000 0.00015 0.00004 0.00019 1.96046 A7 1.90188 0.00002 0.00016 0.00002 0.00018 1.90206 A8 1.91457 0.00000 0.00004 -0.00001 0.00003 1.91460 A9 1.91195 0.00000 -0.00011 0.00000 -0.00011 1.91185 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91413 -0.00001 -0.00005 0.00001 -0.00005 1.91408 A12 1.91180 0.00000 -0.00003 -0.00002 -0.00005 1.91175 A13 2.59044 -0.00002 -0.00043 -0.00008 -0.00051 2.58993 A14 1.91386 0.00000 0.00005 0.00001 0.00007 1.91393 A15 1.91516 -0.00001 -0.00011 -0.00001 -0.00012 1.91504 A16 1.90999 0.00000 0.00004 0.00001 0.00004 1.91003 A17 1.90929 0.00000 0.00001 0.00000 0.00001 1.90930 A18 1.90998 0.00000 0.00007 0.00000 0.00007 1.91005 A19 1.90549 0.00000 -0.00006 -0.00001 -0.00007 1.90543 A20 1.92436 0.00000 0.00011 0.00001 0.00012 1.92448 A21 1.91929 0.00001 -0.00004 -0.00002 -0.00006 1.91923 A22 1.88967 -0.00001 -0.00008 -0.00002 -0.00010 1.88958 A23 1.91658 -0.00001 -0.00002 0.00000 -0.00003 1.91655 A24 1.90538 0.00001 0.00001 0.00004 0.00006 1.90544 A25 1.90823 0.00000 0.00002 -0.00001 0.00001 1.90824 A26 2.98410 -0.00001 -0.00052 -0.00010 -0.00063 2.98347 A27 1.85720 0.00000 0.00016 0.00002 0.00018 1.85738 A28 1.84719 0.00000 -0.00002 -0.00006 -0.00008 1.84711 A29 1.99877 0.00000 -0.00002 0.00004 0.00002 1.99879 A30 1.87665 0.00000 -0.00008 -0.00004 -0.00012 1.87653 A31 1.93486 0.00000 -0.00004 0.00007 0.00003 1.93488 A32 1.94227 0.00000 0.00000 -0.00003 -0.00002 1.94225 A33 2.24939 0.00000 -0.00107 -0.00030 -0.00137 2.24802 A34 2.63612 0.00000 0.00041 0.00017 0.00059 2.63671 A35 1.02533 0.00000 -0.00017 -0.00005 -0.00022 1.02511 A36 1.91354 0.00000 0.00001 -0.00003 -0.00002 1.91352 A37 1.92158 -0.00001 -0.00004 0.00005 0.00001 1.92159 A38 1.93747 -0.00001 -0.00003 -0.00001 -0.00004 1.93743 A39 1.87152 0.00000 0.00004 -0.00004 0.00000 1.87152 A40 1.92015 0.00000 0.00002 -0.00001 0.00001 1.92016 A41 1.89839 0.00001 0.00000 0.00004 0.00004 1.89843 A42 2.36414 -0.00002 0.00064 0.00009 0.00073 2.36487 A43 1.93302 0.00000 0.00000 -0.00001 -0.00002 1.93300 A44 1.93349 0.00001 0.00001 0.00002 0.00003 1.93353 A45 1.94493 0.00000 -0.00001 0.00000 0.00000 1.94493 A46 1.88174 0.00000 -0.00001 0.00000 -0.00001 1.88173 A47 1.88417 0.00000 0.00000 0.00000 0.00000 1.88418 A48 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A49 2.40093 -0.00001 0.00016 0.00011 0.00027 2.40119 A50 1.70888 0.00000 -0.00035 -0.00009 -0.00044 1.70844 A51 2.16319 0.00000 0.00019 -0.00002 0.00017 2.16336 A52 2.00211 0.00001 -0.00011 -0.00015 -0.00026 2.00185 A53 1.16399 0.00001 0.00003 -0.00005 -0.00001 1.16398 A54 2.12739 0.00000 -0.00100 -0.00032 -0.00133 2.12607 A55 1.66993 0.00001 0.00063 0.00014 0.00077 1.67070 A56 1.88258 0.00000 -0.00004 0.00002 -0.00002 1.88256 A57 2.03514 0.00000 -0.00001 0.00005 0.00004 2.03518 A58 1.77914 0.00001 0.00002 -0.00001 0.00002 1.77916 A59 2.09945 0.00000 -0.00001 -0.00002 -0.00003 2.09943 A60 1.81452 -0.00001 0.00003 -0.00003 0.00000 1.81452 A61 1.80734 0.00000 0.00002 -0.00003 0.00000 1.80733 A62 1.87689 -0.00001 -0.00007 0.00001 -0.00006 1.87683 A63 2.04028 0.00001 -0.00002 0.00002 0.00001 2.04028 A64 1.78522 0.00000 0.00007 -0.00002 0.00005 1.78528 A65 2.09826 0.00000 0.00005 -0.00001 0.00004 2.09830 A66 1.81083 0.00000 0.00001 -0.00001 0.00001 1.81083 A67 1.80753 -0.00001 -0.00004 -0.00001 -0.00004 1.80749 A68 1.58758 0.00001 0.00017 0.00010 0.00027 1.58785 D1 -3.10109 -0.00001 0.00014 -0.00013 0.00001 -3.10108 D2 -1.01110 0.00000 0.00026 -0.00012 0.00014 -1.01096 D3 1.08796 0.00000 0.00018 -0.00015 0.00003 1.08799 D4 1.12244 -0.00001 0.00032 -0.00013 0.00018 1.12262 D5 -3.07076 0.00000 0.00043 -0.00012 0.00031 -3.07045 D6 -0.97169 0.00000 0.00035 -0.00016 0.00020 -0.97149 D7 -1.01711 -0.00001 0.00010 -0.00017 -0.00007 -1.01718 D8 1.07288 0.00000 0.00021 -0.00016 0.00005 1.07294 D9 -3.11123 0.00000 0.00013 -0.00019 -0.00006 -3.11129 D10 1.15418 0.00000 -0.00091 0.00012 -0.00080 1.15338 D11 -3.03147 0.00000 -0.00094 0.00012 -0.00082 -3.03229 D12 -0.94099 0.00000 -0.00106 0.00010 -0.00095 -0.94194 D13 -3.06460 0.00000 -0.00111 0.00012 -0.00099 -3.06559 D14 -0.96706 0.00000 -0.00114 0.00013 -0.00101 -0.96808 D15 1.12341 0.00000 -0.00126 0.00011 -0.00114 1.12227 D16 -0.92286 0.00000 -0.00107 0.00016 -0.00091 -0.92377 D17 1.17468 0.00000 -0.00109 0.00016 -0.00093 1.17375 D18 -3.01803 0.00000 -0.00121 0.00015 -0.00106 -3.01909 D19 -2.98544 0.00000 -0.00036 -0.00017 -0.00053 -2.98597 D20 -0.86958 0.00000 -0.00034 -0.00018 -0.00053 -0.87010 D21 1.21433 -0.00001 -0.00039 -0.00022 -0.00061 1.21372 D22 1.22690 0.00000 -0.00025 -0.00018 -0.00043 1.22647 D23 -2.94042 0.00000 -0.00023 -0.00019 -0.00043 -2.94085 D24 -0.85651 -0.00001 -0.00028 -0.00023 -0.00052 -0.85703 D25 -0.88373 0.00000 -0.00011 -0.00018 -0.00029 -0.88403 D26 1.23213 0.00000 -0.00010 -0.00019 -0.00029 1.23184 D27 -2.96714 -0.00001 -0.00015 -0.00023 -0.00038 -2.96752 D28 0.97366 0.00000 -0.00091 -0.00033 -0.00124 0.97242 D29 -1.01939 0.00000 -0.00088 -0.00027 -0.00115 -1.02054 D30 3.11767 0.00000 -0.00086 -0.00021 -0.00107 3.11660 D31 3.05641 0.00000 -0.00086 -0.00035 -0.00122 3.05519 D32 1.06336 0.00000 -0.00084 -0.00028 -0.00112 1.06224 D33 -1.08277 0.00000 -0.00081 -0.00023 -0.00104 -1.08381 D34 -1.12752 0.00000 -0.00097 -0.00034 -0.00131 -1.12884 D35 -3.12057 0.00000 -0.00094 -0.00028 -0.00122 -3.12179 D36 1.01648 0.00000 -0.00092 -0.00022 -0.00114 1.01534 D37 0.47856 0.00000 0.00030 0.00063 0.00093 0.47949 D38 -1.61460 -0.00001 0.00016 0.00063 0.00079 -1.61381 D39 2.57134 0.00000 0.00023 0.00065 0.00088 2.57223 D40 0.05598 0.00000 -0.00017 -0.00048 -0.00064 0.05534 D41 -1.37319 -0.00001 -0.00153 -0.00079 -0.00232 -1.37551 D42 -0.17313 0.00000 0.00596 0.00293 0.00889 -0.16424 D43 1.94739 0.00000 0.00606 0.00292 0.00898 1.95637 D44 -2.24567 0.00001 0.00607 0.00297 0.00904 -2.23663 D45 -0.69437 0.00000 -0.00678 -0.00304 -0.00982 -0.70419 D46 1.23049 0.00000 -0.00014 0.00011 -0.00002 1.23046 D47 -0.42100 0.00000 0.00187 0.00062 0.00249 -0.41851 D48 -3.07984 0.00000 -0.00012 0.00003 -0.00009 -3.07993 D49 1.55186 0.00000 0.00188 0.00053 0.00242 1.55428 D50 -0.95318 0.00000 -0.00020 0.00001 -0.00018 -0.95336 D51 -2.60466 0.00000 0.00181 0.00052 0.00233 -2.60234 D52 1.18253 0.00000 0.00040 -0.00006 0.00034 1.18287 D53 -0.87242 0.00001 0.00037 -0.00003 0.00034 -0.87208 D54 -2.97556 0.00000 0.00042 -0.00011 0.00031 -2.97525 D55 -2.99919 0.00000 0.00057 0.00003 0.00060 -2.99858 D56 1.22905 0.00001 0.00054 0.00007 0.00061 1.22965 D57 -0.87410 0.00000 0.00058 -0.00001 0.00057 -0.87352 D58 -0.91141 0.00000 0.00044 0.00001 0.00045 -0.91096 D59 -2.96636 0.00001 0.00041 0.00005 0.00046 -2.96590 D60 1.21368 0.00000 0.00046 -0.00003 0.00043 1.21411 D61 0.72213 0.00000 0.00002 -0.00007 -0.00005 0.72208 D62 -2.57842 0.00000 0.00001 -0.00003 -0.00002 -2.57844 D63 -3.01937 0.00000 0.00035 0.00010 0.00045 -3.01893 D64 -0.03674 0.00000 0.00034 0.00014 0.00048 -0.03626 D65 -0.09137 0.00000 -0.00142 -0.00041 -0.00184 -0.09320 D66 2.04421 0.00000 -0.00281 -0.00082 -0.00364 2.04058 D67 -2.09534 0.00000 0.00102 0.00026 0.00128 -2.09406 D68 0.04024 0.00000 -0.00037 -0.00015 -0.00052 0.03972 D69 -1.55266 0.00001 -0.00079 -0.00010 -0.00089 -1.55355 D70 2.64975 0.00001 -0.00080 -0.00007 -0.00088 2.64888 D71 0.57385 0.00000 -0.00085 -0.00006 -0.00091 0.57295 D72 1.04803 0.00000 0.00003 0.00006 0.00009 1.04812 D73 3.13523 0.00000 0.00003 0.00006 0.00009 3.13532 D74 -1.04977 0.00000 0.00003 0.00007 0.00010 -1.04967 D75 -3.11393 0.00000 0.00004 0.00000 0.00004 -3.11389 D76 -1.02673 0.00000 0.00004 0.00000 0.00004 -1.02669 D77 1.07145 0.00000 0.00004 0.00002 0.00006 1.07151 D78 -1.06879 0.00000 0.00010 -0.00003 0.00007 -1.06872 D79 1.01842 0.00000 0.00009 -0.00003 0.00007 1.01848 D80 3.11660 0.00000 0.00010 -0.00001 0.00009 3.11668 D81 1.25712 0.00000 0.00032 0.00029 0.00061 1.25773 D82 -0.06743 0.00000 -0.00014 0.00024 0.00010 -0.06733 D83 2.35766 0.00000 -0.00021 0.00029 0.00008 2.35774 D84 -1.97165 0.00000 -0.00017 0.00027 0.00010 -1.97155 D85 -3.01889 0.00000 -0.00009 0.00019 0.00010 -3.01879 D86 -0.59380 0.00000 -0.00016 0.00024 0.00008 -0.59373 D87 1.36007 0.00000 -0.00012 0.00022 0.00010 1.36017 D88 0.05861 0.00000 -0.00056 -0.00022 -0.00078 0.05782 D89 -2.36365 0.00000 -0.00054 -0.00024 -0.00078 -2.36444 D90 1.95934 0.00000 -0.00054 -0.00024 -0.00077 1.95857 D91 3.07109 0.00000 -0.00056 -0.00018 -0.00073 3.07035 D92 0.64883 -0.00001 -0.00054 -0.00019 -0.00073 0.64809 D93 -1.31136 0.00000 -0.00054 -0.00019 -0.00072 -1.31209 D94 -0.25417 0.00000 0.00022 -0.00025 -0.00004 -0.25421 D95 -2.64793 -0.00001 0.00029 -0.00033 -0.00004 -2.64798 D96 1.62560 0.00000 0.00024 -0.00026 -0.00002 1.62557 D97 1.09739 0.00001 0.00110 0.00029 0.00138 1.09877 D98 -2.79199 0.00002 0.00104 0.00032 0.00137 -2.79063 D99 -0.78554 0.00001 0.00103 0.00031 0.00134 -0.78420 D100 -0.05486 0.00000 0.00048 0.00020 0.00069 -0.05417 D101 2.33894 0.00001 0.00043 0.00024 0.00067 2.33961 D102 -1.93779 0.00001 0.00042 0.00022 0.00064 -1.93715 D103 -0.59045 0.00000 0.00084 0.00023 0.00107 -0.58938 D104 1.36022 0.00000 0.00079 0.00023 0.00103 1.36124 D105 -2.71849 0.00000 0.00084 0.00022 0.00105 -2.71744 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003190 0.000006 NO RMS Displacement 0.000704 0.000004 NO Predicted change in Energy=-6.908388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160915 -0.597413 -0.028231 2 6 0 0.103833 -2.343168 0.414555 3 1 0 1.081752 -2.645239 0.794858 4 1 0 -0.650705 -2.502319 1.187183 5 1 0 -0.146378 -2.935631 -0.467597 6 6 0 -1.469860 -0.071988 -0.593732 7 1 0 -2.178717 -0.119286 0.234885 8 1 0 -1.417687 0.951845 -0.968038 9 1 0 -1.805459 -0.730689 -1.396936 10 6 0 1.328053 -0.382863 -1.388386 11 1 0 1.501995 0.677306 -1.572949 12 1 0 2.268593 -0.874958 -1.151716 13 1 0 0.897684 -0.836871 -2.283514 14 6 0 0.627634 0.360975 1.436843 15 1 0 1.572755 -0.054122 1.788530 16 1 0 -0.131806 0.138725 2.193549 17 6 0 0.749700 1.870492 1.197480 18 1 0 -0.238583 2.290615 0.987607 19 1 0 1.374917 2.062376 0.323369 20 6 0 1.368334 2.568368 2.406997 21 1 0 2.368799 2.176796 2.610470 22 1 0 1.459502 3.643394 2.229956 23 1 0 0.760502 2.424731 3.305894 24 7 0 3.767961 0.095935 0.774138 25 8 0 3.851473 2.398273 -0.087586 26 8 0 3.258184 -1.992732 1.957762 27 16 0 4.652488 1.201504 0.038710 28 16 0 4.327104 -1.316678 1.253131 29 8 0 6.042169 1.291223 0.437542 30 8 0 5.676679 -1.343573 1.777028 31 9 0 4.729132 0.609518 -1.499491 32 9 0 4.447187 -2.148403 -0.170038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801937 0.000000 3 H 2.391444 1.091880 0.000000 4 H 2.400963 1.091610 1.782064 0.000000 5 H 2.398903 1.091701 1.785056 1.783369 0.000000 6 C 1.804243 2.941328 3.880790 3.122368 3.157209 7 H 2.402440 3.191860 4.162291 2.986727 3.543400 8 H 2.403211 3.883774 4.721653 4.143005 4.120576 9 H 2.399529 3.086581 4.099445 3.339132 2.911699 10 C 1.805066 2.931229 3.153658 3.878290 3.088434 11 H 2.410302 3.876634 4.101514 4.728896 4.122166 12 H 2.404486 3.048774 2.886457 4.079344 3.247534 13 H 2.384631 3.190408 3.574975 4.149333 2.965200 14 C 1.811844 2.937997 3.107360 3.145620 3.885048 15 H 2.364123 3.047174 2.818218 3.361407 4.043343 16 H 2.358791 3.062701 3.343578 2.873524 4.066151 17 C 2.817729 4.334172 4.545788 4.591592 5.164714 18 H 3.087431 4.681621 5.113031 4.814757 5.425843 19 H 2.944809 4.586151 4.740241 5.068112 5.283942 20 C 4.172574 5.449034 5.464688 5.592524 6.391530 21 H 4.419699 5.512004 5.310834 5.747805 6.475920 22 H 4.976966 6.400972 6.461355 6.581043 7.289665 23 H 4.539742 5.614616 5.666842 5.545833 6.617791 24 N 3.759695 4.416373 3.837991 5.142580 5.104346 25 O 4.753722 6.064504 5.821260 6.775724 6.676657 26 O 3.934992 3.529054 2.552444 4.016576 4.285146 27 S 4.838885 5.778946 5.302767 6.569714 6.356206 28 S 4.417732 4.426387 3.536580 5.117487 5.059047 29 O 6.194598 6.962267 6.342645 7.729649 7.548754 30 O 5.851441 5.823412 4.875689 6.459597 6.440574 31 F 4.948726 5.811653 5.400079 6.770848 6.115839 32 F 4.560461 4.386844 3.536103 5.287325 4.670023 6 7 8 9 10 6 C 0.000000 7 H 1.091477 0.000000 8 H 1.091357 1.781436 0.000000 9 H 1.091628 1.782128 1.779113 0.000000 10 C 2.925139 3.873231 3.081757 3.152769 0.000000 11 H 3.217489 4.177376 2.994300 3.598983 1.090082 12 H 3.864213 4.719350 4.118205 4.083974 1.087559 13 H 3.007603 4.039989 3.207948 2.846801 1.092059 14 C 2.951300 3.090462 3.211840 3.891269 3.004298 15 H 3.864324 4.060985 4.189676 4.692256 3.203240 16 H 3.098988 2.844781 3.508602 4.055685 3.903012 17 C 3.450814 3.668983 3.198586 4.475040 3.478334 18 H 3.098155 3.184074 2.647099 4.155649 3.904763 19 H 3.672784 4.170827 3.271032 4.568966 2.985213 20 C 4.902163 4.952083 4.665396 5.952029 4.807944 21 H 5.482632 5.620970 5.351981 6.475894 4.860644 22 H 5.509850 5.601313 5.074428 6.553390 5.414834 23 H 5.139573 4.954001 5.018007 6.217511 5.499179 24 N 5.416091 5.974955 5.537031 6.038201 3.295286 25 O 5.888545 6.542574 5.534564 6.595883 3.974223 26 O 5.705593 6.003166 6.252569 6.203808 4.184949 27 S 6.285293 6.960484 6.158157 6.891990 3.949518 28 S 6.210069 6.693002 6.563720 6.706308 4.104136 29 O 7.704055 8.343475 7.598703 8.308953 5.325361 30 O 7.636128 8.098415 7.945714 8.150586 5.463823 31 F 6.301774 7.159441 6.179241 6.671397 3.544644 32 F 6.285099 6.941461 6.681698 6.527692 3.785564 11 12 13 14 15 11 H 0.000000 12 H 1.781750 0.000000 13 H 1.778434 1.778147 0.000000 14 C 3.150146 3.304681 3.917757 0.000000 15 H 3.440862 3.130975 4.201185 1.090525 0.000000 16 H 4.140759 4.240315 4.696353 1.094874 1.762600 17 C 3.108845 3.919599 4.412373 1.533244 2.175064 18 H 3.491249 4.569845 4.666101 2.162326 3.069237 19 H 2.351720 3.406239 3.928005 2.166339 2.581744 20 C 4.408395 5.033031 5.815330 2.522384 2.702174 21 H 4.527782 4.845337 5.932744 2.776016 2.507244 22 H 4.823025 5.701389 6.384342 3.477831 3.725495 23 H 5.235113 5.747397 6.472893 2.787489 3.017758 24 N 3.313821 2.626719 4.296260 3.220416 2.422898 25 O 3.269262 3.788393 4.900319 4.107019 3.837526 26 O 4.762271 3.449285 4.989629 3.568065 2.574397 27 S 3.577406 3.378130 4.862741 4.342893 3.758088 28 S 4.465864 3.196228 4.949646 4.066245 3.076871 29 O 5.003214 4.632274 6.196665 5.584009 4.859093 30 O 5.721388 4.517986 6.291545 5.339856 4.301744 31 F 3.228684 2.894627 4.169739 5.050358 4.605889 32 F 4.315894 2.707697 4.334266 4.844381 4.060093 16 17 18 19 20 16 H 0.000000 17 C 2.183627 0.000000 18 H 2.469074 1.094191 0.000000 19 H 3.077048 1.091689 1.759741 0.000000 20 C 2.863415 1.527308 2.161944 2.144196 0.000000 21 H 3.252781 2.170678 3.073286 2.496342 1.093462 22 H 3.849194 2.170946 2.501388 2.478275 1.093314 23 H 2.694318 2.180071 2.527967 3.066637 1.094581 24 N 4.150270 3.526779 4.573247 3.129975 3.812789 25 O 5.116214 3.398667 4.230388 2.532792 3.523897 26 O 4.011326 4.668514 5.613879 4.760445 4.957517 27 S 5.353718 4.125778 5.099916 3.400677 4.273496 28 S 4.783771 4.791552 5.824823 4.582343 5.017899 29 O 6.521486 5.378037 6.383511 4.731908 5.230161 30 O 6.009093 5.911109 6.987191 5.676158 5.853373 31 F 6.122819 4.969867 5.804303 4.084650 5.512957 32 F 5.637790 5.629656 6.557550 5.235737 6.194221 21 22 23 24 25 21 H 0.000000 22 H 1.767065 0.000000 23 H 1.769662 1.769571 0.000000 24 N 3.108014 4.475807 4.569232 0.000000 25 O 3.086564 3.555678 4.590262 2.459737 0.000000 26 O 4.313003 5.922437 5.250700 2.454255 4.880201 27 S 3.574966 4.578160 5.226694 1.595471 1.445625 28 S 4.228675 5.812026 5.561711 1.592969 3.978016 29 O 4.358842 5.454016 6.116231 2.591146 2.510074 30 O 4.902009 6.546721 6.380152 2.592523 4.561751 31 F 4.991925 5.814091 6.491282 2.521311 2.442009 32 F 5.546014 6.944864 6.825489 2.527819 4.586276 26 27 28 29 30 26 O 0.000000 27 S 3.978691 0.000000 28 S 1.447806 2.814593 0.000000 29 O 4.565742 1.448562 3.226110 0.000000 30 O 2.510615 3.247789 1.447945 2.978247 0.000000 31 F 4.570338 1.649965 3.383606 2.437394 3.930393 32 F 2.442437 3.362677 1.652754 3.839811 2.439359 31 32 31 F 0.000000 32 F 3.074583 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627889 -0.453490 -0.368632 2 6 0 -2.734662 -2.199252 0.064833 3 1 0 -1.752803 -2.543686 0.395769 4 1 0 -3.457348 -2.334495 0.871708 5 1 0 -3.050507 -2.773601 -0.808194 6 6 0 -4.261080 0.141975 -0.851745 7 1 0 -4.930961 0.116172 0.009600 8 1 0 -4.185266 1.166040 -1.221347 9 1 0 -4.661071 -0.495793 -1.642258 10 6 0 -1.519175 -0.274483 -1.781775 11 1 0 -1.311309 0.779363 -1.967458 12 1 0 -0.589188 -0.806048 -1.593765 13 1 0 -2.009817 -0.703131 -2.658202 14 6 0 -2.053307 0.472776 1.078664 15 1 0 -1.110136 0.016976 1.381844 16 1 0 -2.784207 0.274820 1.869453 17 6 0 -1.881574 1.978146 0.843703 18 1 0 -2.860858 2.439492 0.684275 19 1 0 -1.291465 2.152168 -0.058113 20 6 0 -1.178141 2.640188 2.026730 21 1 0 -0.185846 2.206932 2.179371 22 1 0 -1.051924 3.712146 1.852629 23 1 0 -1.747758 2.513460 2.952789 24 7 0 1.038493 0.087201 0.264303 25 8 0 1.174280 2.391591 -0.585198 26 8 0 0.501305 -1.989290 1.457191 27 16 0 1.931130 1.162509 -0.505397 28 16 0 1.561993 -1.350819 0.706565 29 8 0 3.340742 1.192798 -0.173121 30 8 0 2.932803 -1.436500 1.164913 31 9 0 1.910240 0.581086 -2.049383 32 9 0 1.580204 -2.174510 -0.726194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014902 0.2833178 0.2394030 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1127831005 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0416125256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0652586519 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000026 0.000036 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 456. Iteration 1 A*A^-1 deviation from orthogonality is 7.67D-15 for 2422 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-11 for 2033 2004. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405851 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000041047 0.000001738 -0.000009974 2 6 -0.000011465 0.000029058 0.000019536 3 1 0.000007482 -0.000032264 -0.000009821 4 1 -0.000010308 0.000006077 0.000003253 5 1 -0.000016373 0.000002958 0.000002145 6 6 0.000012386 -0.000001857 0.000013246 7 1 -0.000001313 0.000011499 0.000001601 8 1 0.000003178 0.000011958 -0.000001273 9 1 -0.000004465 0.000010334 0.000002084 10 6 -0.000010545 -0.000000476 -0.000006330 11 1 0.000006103 0.000010193 0.000002736 12 1 0.000009466 0.000024679 -0.000014698 13 1 -0.000002684 -0.000014830 0.000010466 14 6 0.000021030 0.000025428 0.000007640 15 1 -0.000002620 -0.000015934 -0.000012905 16 1 -0.000004567 0.000007206 0.000001756 17 6 0.000011443 -0.000007809 0.000028410 18 1 0.000005461 0.000002907 -0.000006686 19 1 -0.000016206 0.000004092 -0.000017120 20 6 0.000004988 0.000000523 -0.000009892 21 1 0.000009696 -0.000004833 0.000002695 22 1 0.000011160 0.000002424 0.000000601 23 1 0.000009160 0.000002337 0.000002019 24 7 0.000008845 0.000012703 -0.000027578 25 8 0.000044836 -0.000054026 0.000001154 26 8 -0.000027656 0.000007370 0.000009360 27 16 -0.000047035 0.000020564 0.000041030 28 16 0.000019280 0.000009224 0.000016658 29 8 0.000008005 -0.000015548 -0.000004287 30 8 0.000010074 -0.000024985 -0.000007410 31 9 0.000004682 -0.000017841 -0.000032069 32 9 -0.000010994 -0.000012869 -0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054026 RMS 0.000016313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050094 RMS 0.000007009 Search for a local minimum. Step number 40 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.78D-07 DEPred=-6.91D-08 R= 2.57D+00 Trust test= 2.57D+00 RLast= 2.10D-02 DXMaxT set to 2.76D-01 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00073 0.00086 0.00175 0.00236 Eigenvalues --- 0.00353 0.00449 0.00541 0.00805 0.00936 Eigenvalues --- 0.01319 0.01447 0.01951 0.02315 0.02688 Eigenvalues --- 0.03330 0.03802 0.03982 0.04041 0.04523 Eigenvalues --- 0.04775 0.04972 0.05248 0.05454 0.05492 Eigenvalues --- 0.05533 0.05633 0.06058 0.06132 0.06278 Eigenvalues --- 0.06669 0.06713 0.06862 0.07492 0.08253 Eigenvalues --- 0.08633 0.08951 0.09736 0.10829 0.10854 Eigenvalues --- 0.11068 0.11493 0.12257 0.12476 0.13744 Eigenvalues --- 0.14128 0.14419 0.14984 0.15787 0.15929 Eigenvalues --- 0.16018 0.16056 0.16081 0.16235 0.16562 Eigenvalues --- 0.17002 0.18408 0.19102 0.21352 0.22977 Eigenvalues --- 0.24814 0.24929 0.25155 0.26208 0.29441 Eigenvalues --- 0.29733 0.30472 0.32568 0.33835 0.34094 Eigenvalues --- 0.34275 0.34376 0.34537 0.34623 0.34650 Eigenvalues --- 0.34676 0.34693 0.34701 0.34716 0.34769 Eigenvalues --- 0.35085 0.36002 0.37483 0.41349 0.44826 Eigenvalues --- 0.51409 0.81325 0.95452 1.00176 1.00816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.71556689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.99852 -1.24984 -0.09403 0.34637 -0.00101 Iteration 1 RMS(Cart)= 0.00052409 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40517 0.00000 0.00001 0.00000 0.00001 3.40518 R2 3.40952 -0.00002 -0.00003 -0.00001 -0.00003 3.40949 R3 3.41108 0.00001 0.00004 0.00000 0.00004 3.41112 R4 3.42389 0.00000 -0.00001 0.00001 0.00000 3.42389 R5 2.06335 0.00002 0.00002 0.00000 0.00002 2.06337 R6 2.06284 0.00000 0.00000 0.00000 0.00001 2.06285 R7 2.06302 0.00000 0.00002 0.00000 0.00002 2.06303 R8 4.82342 0.00000 0.00067 0.00091 0.00158 4.82500 R9 2.06259 0.00000 -0.00001 0.00000 -0.00001 2.06258 R10 2.06237 0.00000 0.00002 0.00000 0.00002 2.06238 R11 2.06288 0.00000 -0.00001 0.00000 -0.00001 2.06287 R12 2.05996 0.00001 0.00001 0.00001 0.00001 2.05997 R13 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R14 2.06369 0.00000 -0.00001 0.00000 0.00000 2.06369 R15 5.11681 0.00001 -0.00045 0.00010 -0.00035 5.11646 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 2.06901 0.00000 0.00001 0.00000 0.00001 2.06903 R18 2.89741 -0.00002 0.00003 -0.00003 0.00000 2.89741 R19 4.57861 0.00000 0.00180 0.00044 0.00225 4.58086 R20 4.86490 0.00000 -0.00064 -0.00031 -0.00094 4.86396 R21 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R22 2.06299 0.00001 0.00002 -0.00001 0.00000 2.06300 R23 2.88619 0.00000 -0.00003 0.00000 -0.00003 2.88616 R24 4.78628 0.00001 -0.00021 -0.00043 -0.00064 4.78565 R25 2.06634 0.00000 0.00000 0.00000 0.00001 2.06635 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01500 -0.00003 -0.00009 -0.00002 -0.00011 3.01490 R29 3.01028 0.00000 -0.00004 0.00000 -0.00004 3.01024 R30 2.73184 -0.00005 -0.00003 0.00000 -0.00004 2.73180 R31 2.73596 0.00002 0.00000 0.00000 0.00000 2.73596 R32 2.73738 0.00000 -0.00001 0.00001 0.00000 2.73738 R33 3.11798 0.00003 0.00004 0.00004 0.00008 3.11806 R34 2.73622 0.00001 0.00001 0.00000 0.00001 2.73623 R35 3.12325 0.00000 -0.00006 0.00000 -0.00006 3.12319 A1 1.90765 0.00000 0.00002 -0.00001 0.00001 1.90766 A2 1.89737 0.00001 -0.00007 0.00004 -0.00003 1.89734 A3 1.89856 0.00000 0.00009 -0.00003 0.00006 1.89862 A4 1.88982 0.00000 -0.00005 0.00000 -0.00005 1.88976 A5 1.90946 0.00000 -0.00008 0.00001 -0.00008 1.90938 A6 1.96046 0.00000 0.00010 0.00000 0.00009 1.96055 A7 1.90206 0.00001 0.00018 0.00002 0.00021 1.90227 A8 1.91460 0.00000 0.00002 -0.00002 -0.00001 1.91459 A9 1.91185 0.00000 -0.00008 0.00000 -0.00008 1.91176 A10 1.90945 0.00000 0.00002 0.00000 0.00001 1.90946 A11 1.91408 -0.00001 -0.00006 0.00001 -0.00005 1.91403 A12 1.91175 0.00000 -0.00007 -0.00001 -0.00008 1.91167 A13 2.58993 -0.00002 -0.00041 -0.00036 -0.00076 2.58917 A14 1.91393 0.00000 0.00006 0.00000 0.00006 1.91399 A15 1.91504 0.00000 -0.00010 0.00001 -0.00009 1.91496 A16 1.91003 0.00000 0.00004 0.00000 0.00004 1.91007 A17 1.90930 0.00000 0.00001 0.00000 0.00000 1.90930 A18 1.91005 0.00000 0.00005 -0.00001 0.00004 1.91009 A19 1.90543 0.00000 -0.00006 0.00000 -0.00006 1.90537 A20 1.92448 0.00000 0.00011 -0.00001 0.00010 1.92458 A21 1.91923 0.00001 -0.00007 0.00003 -0.00004 1.91919 A22 1.88958 -0.00001 -0.00010 -0.00001 -0.00011 1.88947 A23 1.91655 0.00000 -0.00004 -0.00001 -0.00005 1.91650 A24 1.90544 0.00001 0.00013 0.00001 0.00015 1.90559 A25 1.90824 -0.00001 -0.00004 -0.00001 -0.00005 1.90819 A26 2.98347 -0.00002 -0.00024 -0.00010 -0.00035 2.98312 A27 1.85738 0.00000 0.00008 0.00001 0.00009 1.85747 A28 1.84711 0.00000 -0.00007 -0.00001 -0.00008 1.84703 A29 1.99879 0.00000 0.00002 -0.00001 0.00001 1.99879 A30 1.87653 0.00000 -0.00008 -0.00002 -0.00010 1.87643 A31 1.93488 0.00000 0.00007 0.00005 0.00012 1.93500 A32 1.94225 0.00000 -0.00003 -0.00001 -0.00004 1.94221 A33 2.24802 0.00000 -0.00074 -0.00037 -0.00112 2.24690 A34 2.63671 0.00000 0.00040 0.00030 0.00070 2.63741 A35 1.02511 0.00000 -0.00016 0.00000 -0.00015 1.02496 A36 1.91352 0.00000 -0.00004 -0.00001 -0.00005 1.91347 A37 1.92159 -0.00001 0.00002 -0.00002 0.00000 1.92159 A38 1.93743 0.00000 -0.00003 0.00003 0.00000 1.93743 A39 1.87152 0.00000 -0.00005 -0.00001 -0.00007 1.87145 A40 1.92016 0.00000 0.00002 0.00002 0.00004 1.92020 A41 1.89843 0.00001 0.00009 -0.00001 0.00008 1.89851 A42 2.36487 -0.00001 0.00016 0.00009 0.00025 2.36512 A43 1.93300 0.00000 0.00000 0.00001 0.00001 1.93301 A44 1.93353 0.00000 0.00005 -0.00001 0.00004 1.93356 A45 1.94493 0.00000 -0.00002 0.00001 -0.00002 1.94491 A46 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88418 0.00000 -0.00002 -0.00001 -0.00002 1.88415 A48 1.88422 0.00000 -0.00001 0.00000 -0.00001 1.88421 A49 2.40119 0.00000 0.00016 0.00013 0.00028 2.40148 A50 1.70844 0.00000 -0.00032 -0.00015 -0.00046 1.70798 A51 2.16336 -0.00001 0.00015 -0.00002 0.00013 2.16350 A52 2.00185 0.00001 -0.00012 -0.00001 -0.00014 2.00171 A53 1.16398 0.00000 0.00001 -0.00004 -0.00003 1.16395 A54 2.12607 0.00001 -0.00057 -0.00035 -0.00092 2.12515 A55 1.67070 0.00000 0.00059 0.00013 0.00072 1.67142 A56 1.88256 0.00000 -0.00001 0.00000 -0.00001 1.88254 A57 2.03518 0.00000 0.00003 -0.00003 0.00001 2.03519 A58 1.77916 0.00001 0.00002 0.00000 0.00003 1.77919 A59 2.09943 0.00000 -0.00001 0.00001 -0.00001 2.09942 A60 1.81452 0.00000 -0.00001 0.00002 0.00001 1.81453 A61 1.80733 0.00000 -0.00002 0.00001 -0.00001 1.80732 A62 1.87683 -0.00001 -0.00008 0.00002 -0.00007 1.87676 A63 2.04028 0.00001 0.00005 0.00001 0.00006 2.04034 A64 1.78528 -0.00001 0.00001 -0.00005 -0.00004 1.78524 A65 2.09830 0.00000 0.00005 0.00001 0.00005 2.09835 A66 1.81083 0.00000 0.00003 -0.00002 0.00001 1.81084 A67 1.80749 0.00000 -0.00005 0.00001 -0.00004 1.80745 A68 1.58785 0.00001 0.00015 -0.00004 0.00011 1.58796 D1 -3.10108 -0.00001 0.00005 -0.00038 -0.00033 -3.10141 D2 -1.01096 0.00000 0.00019 -0.00038 -0.00019 -1.01115 D3 1.08799 0.00000 0.00006 -0.00041 -0.00035 1.08764 D4 1.12262 -0.00001 0.00014 -0.00039 -0.00025 1.12237 D5 -3.07045 0.00000 0.00028 -0.00040 -0.00012 -3.07056 D6 -0.97149 -0.00001 0.00015 -0.00042 -0.00027 -0.97177 D7 -1.01718 0.00000 0.00001 -0.00039 -0.00038 -1.01756 D8 1.07294 0.00000 0.00015 -0.00039 -0.00024 1.07269 D9 -3.11129 0.00000 0.00002 -0.00042 -0.00040 -3.11170 D10 1.15338 0.00000 -0.00047 -0.00008 -0.00054 1.15284 D11 -3.03229 0.00000 -0.00048 -0.00007 -0.00055 -3.03284 D12 -0.94194 0.00000 -0.00059 -0.00007 -0.00066 -0.94260 D13 -3.06559 0.00000 -0.00057 -0.00004 -0.00060 -3.06619 D14 -0.96808 0.00000 -0.00059 -0.00003 -0.00061 -0.96869 D15 1.12227 0.00000 -0.00069 -0.00003 -0.00072 1.12155 D16 -0.92377 0.00000 -0.00053 -0.00004 -0.00057 -0.92434 D17 1.17375 0.00000 -0.00055 -0.00003 -0.00058 1.17317 D18 -3.01909 0.00000 -0.00065 -0.00003 -0.00068 -3.01978 D19 -2.98597 0.00000 -0.00047 -0.00019 -0.00066 -2.98663 D20 -0.87010 0.00000 -0.00049 -0.00019 -0.00067 -0.87078 D21 1.21372 0.00000 -0.00063 -0.00019 -0.00082 1.21290 D22 1.22647 0.00000 -0.00042 -0.00020 -0.00062 1.22585 D23 -2.94085 0.00000 -0.00044 -0.00020 -0.00063 -2.94149 D24 -0.85703 -0.00001 -0.00059 -0.00020 -0.00079 -0.85781 D25 -0.88403 0.00000 -0.00034 -0.00020 -0.00055 -0.88457 D26 1.23184 0.00000 -0.00036 -0.00020 -0.00056 1.23128 D27 -2.96752 -0.00001 -0.00051 -0.00021 -0.00072 -2.96823 D28 0.97242 0.00000 -0.00072 -0.00021 -0.00092 0.97149 D29 -1.02054 0.00000 -0.00063 -0.00018 -0.00081 -1.02135 D30 3.11660 0.00000 -0.00056 -0.00015 -0.00071 3.11589 D31 3.05519 0.00000 -0.00069 -0.00023 -0.00093 3.05426 D32 1.06224 0.00000 -0.00061 -0.00020 -0.00081 1.06142 D33 -1.08381 0.00000 -0.00054 -0.00017 -0.00071 -1.08452 D34 -1.12884 0.00000 -0.00075 -0.00023 -0.00098 -1.12982 D35 -3.12179 0.00000 -0.00067 -0.00020 -0.00087 -3.12266 D36 1.01534 0.00000 -0.00059 -0.00017 -0.00077 1.01458 D37 0.47949 0.00000 0.00025 0.00098 0.00123 0.48072 D38 -1.61381 0.00000 0.00011 0.00100 0.00111 -1.61271 D39 2.57223 0.00000 0.00022 0.00100 0.00123 2.57345 D40 0.05534 0.00000 -0.00009 -0.00076 -0.00085 0.05449 D41 -1.37551 0.00000 -0.00115 -0.00108 -0.00224 -1.37775 D42 -0.16424 0.00000 0.00612 0.00196 0.00808 -0.15615 D43 1.95637 0.00000 0.00619 0.00197 0.00816 1.96453 D44 -2.23663 0.00001 0.00631 0.00196 0.00827 -2.22836 D45 -0.70419 0.00000 -0.00655 -0.00215 -0.00870 -0.71289 D46 1.23046 0.00000 0.00014 0.00011 0.00025 1.23071 D47 -0.41851 0.00000 0.00150 0.00053 0.00203 -0.41648 D48 -3.07993 0.00000 0.00006 0.00009 0.00015 -3.07978 D49 1.55428 0.00000 0.00143 0.00050 0.00193 1.55621 D50 -0.95336 0.00000 0.00002 0.00009 0.00011 -0.95325 D51 -2.60234 0.00000 0.00139 0.00050 0.00189 -2.60045 D52 1.18287 0.00000 0.00019 0.00022 0.00041 1.18328 D53 -0.87208 0.00000 0.00027 0.00025 0.00053 -0.87155 D54 -2.97525 0.00000 0.00017 0.00026 0.00043 -2.97482 D55 -2.99858 0.00000 0.00036 0.00026 0.00062 -2.99796 D56 1.22965 0.00000 0.00044 0.00029 0.00073 1.23039 D57 -0.87352 0.00000 0.00033 0.00030 0.00063 -0.87289 D58 -0.91096 0.00000 0.00029 0.00026 0.00055 -0.91041 D59 -2.96590 0.00001 0.00037 0.00029 0.00066 -2.96524 D60 1.21411 0.00000 0.00026 0.00030 0.00056 1.21467 D61 0.72208 0.00000 -0.00004 0.00003 -0.00001 0.72207 D62 -2.57844 -0.00001 -0.00005 -0.00033 -0.00038 -2.57882 D63 -3.01893 0.00000 0.00032 0.00038 0.00070 -3.01823 D64 -0.03626 0.00000 0.00031 0.00002 0.00033 -0.03593 D65 -0.09320 0.00000 -0.00119 -0.00031 -0.00150 -0.09470 D66 2.04058 0.00000 -0.00208 -0.00075 -0.00283 2.03775 D67 -2.09406 0.00000 0.00056 0.00041 0.00097 -2.09309 D68 0.03972 0.00000 -0.00034 -0.00002 -0.00036 0.03937 D69 -1.55355 0.00000 -0.00055 -0.00033 -0.00087 -1.55443 D70 2.64888 0.00001 -0.00047 -0.00030 -0.00077 2.64810 D71 0.57295 0.00000 -0.00051 -0.00031 -0.00082 0.57213 D72 1.04812 0.00000 0.00001 -0.00001 0.00000 1.04811 D73 3.13532 0.00000 0.00004 -0.00002 0.00002 3.13534 D74 -1.04967 0.00000 0.00005 -0.00002 0.00003 -1.04964 D75 -3.11389 0.00000 -0.00005 0.00001 -0.00004 -3.11393 D76 -1.02669 0.00000 -0.00002 0.00001 -0.00001 -1.02670 D77 1.07151 0.00000 -0.00001 0.00000 -0.00001 1.07150 D78 -1.06872 0.00000 -0.00005 0.00000 -0.00006 -1.06877 D79 1.01848 0.00000 -0.00002 -0.00001 -0.00003 1.01846 D80 3.11668 0.00000 -0.00001 -0.00001 -0.00002 3.11666 D81 1.25773 0.00000 0.00040 -0.00023 0.00017 1.25790 D82 -0.06733 0.00000 -0.00001 -0.00051 -0.00052 -0.06785 D83 2.35774 0.00000 -0.00001 -0.00053 -0.00053 2.35720 D84 -1.97155 0.00000 0.00000 -0.00053 -0.00053 -1.97208 D85 -3.01879 0.00000 0.00003 -0.00007 -0.00004 -3.01883 D86 -0.59373 0.00000 0.00003 -0.00009 -0.00006 -0.59379 D87 1.36017 0.00000 0.00004 -0.00009 -0.00006 1.36012 D88 0.05782 0.00000 -0.00051 -0.00003 -0.00054 0.05728 D89 -2.36444 0.00000 -0.00054 -0.00008 -0.00061 -2.36505 D90 1.95857 0.00000 -0.00050 -0.00007 -0.00057 1.95800 D91 3.07035 0.00000 -0.00051 -0.00031 -0.00081 3.06954 D92 0.64809 -0.00001 -0.00053 -0.00035 -0.00088 0.64721 D93 -1.31209 0.00000 -0.00050 -0.00034 -0.00084 -1.31293 D94 -0.25421 0.00000 -0.00004 0.00048 0.00044 -0.25377 D95 -2.64798 0.00000 -0.00007 0.00052 0.00045 -2.64752 D96 1.62557 0.00000 -0.00002 0.00049 0.00047 1.62604 D97 1.09877 0.00000 0.00092 0.00012 0.00104 1.09981 D98 -2.79063 0.00001 0.00095 0.00016 0.00111 -2.78951 D99 -0.78420 0.00001 0.00093 0.00017 0.00110 -0.78310 D100 -0.05417 0.00000 0.00044 0.00002 0.00047 -0.05371 D101 2.33961 0.00001 0.00047 0.00007 0.00054 2.34015 D102 -1.93715 0.00001 0.00045 0.00007 0.00053 -1.93662 D103 -0.58938 0.00000 0.00049 0.00027 0.00076 -0.58862 D104 1.36124 0.00000 0.00041 0.00027 0.00068 1.36192 D105 -2.71744 0.00000 0.00046 0.00027 0.00072 -2.71671 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002104 0.000006 NO RMS Displacement 0.000524 0.000004 NO Predicted change in Energy=-4.665476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160832 -0.597419 -0.028230 2 6 0 0.104034 -2.343245 0.414331 3 1 0 1.082020 -2.645490 0.794352 4 1 0 -0.650375 -2.502587 1.187051 5 1 0 -0.146398 -2.935535 -0.467885 6 6 0 -1.469992 -0.072194 -0.593721 7 1 0 -2.179040 -0.120220 0.234683 8 1 0 -1.417997 0.951903 -0.967357 9 1 0 -1.805196 -0.730415 -1.397480 10 6 0 1.327913 -0.382566 -1.388414 11 1 0 1.501271 0.677635 -1.573387 12 1 0 2.268740 -0.873993 -1.151502 13 1 0 0.897850 -0.837310 -2.283312 14 6 0 0.627235 0.360958 1.436954 15 1 0 1.571926 -0.054536 1.789323 16 1 0 -0.132743 0.139105 2.193248 17 6 0 0.749977 1.870405 1.197489 18 1 0 -0.238135 2.290895 0.987539 19 1 0 1.375231 2.061949 0.323327 20 6 0 1.368866 2.568089 2.406965 21 1 0 2.369154 2.176092 2.610514 22 1 0 1.460508 3.643071 2.229895 23 1 0 0.760942 2.424751 3.305849 24 7 0 3.767967 0.096135 0.773990 25 8 0 3.851302 2.398246 -0.088146 26 8 0 3.258193 -1.991727 1.958876 27 16 0 4.652467 1.201643 0.038558 28 16 0 4.326994 -1.316355 1.253413 29 8 0 6.042041 1.291668 0.437688 30 8 0 5.676841 -1.343412 1.776611 31 9 0 4.729582 0.609364 -1.499553 32 9 0 4.446137 -2.148766 -0.169398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801942 0.000000 3 H 2.391615 1.091891 0.000000 4 H 2.400965 1.091613 1.782084 0.000000 5 H 2.398849 1.091709 1.785043 1.783326 0.000000 6 C 1.804225 2.941326 3.880897 3.122457 3.156970 7 H 2.402466 3.191635 4.162298 2.986552 3.542772 8 H 2.403135 3.883766 4.721752 4.142973 4.120511 9 H 2.399541 3.086913 4.099714 3.339762 2.911755 10 C 1.805088 2.931217 3.153690 3.878291 3.088466 11 H 2.410405 3.876727 4.101844 4.728998 4.122130 12 H 2.404477 3.049014 2.886668 4.079507 3.248103 13 H 2.384562 3.189868 3.574276 4.148924 2.964587 14 C 1.811845 2.938062 3.107812 3.145573 3.885072 15 H 2.364193 3.046884 2.818336 3.360701 4.043239 16 H 2.358732 3.063114 3.344627 2.873833 4.066353 17 C 2.817736 4.334215 4.545996 4.591749 5.164690 18 H 3.087608 4.681976 5.113514 4.815311 5.426071 19 H 2.944588 4.585843 4.740023 5.067948 5.283580 20 C 4.172525 5.448999 5.464816 5.592610 6.391453 21 H 4.419505 5.511660 5.310632 5.747508 6.475591 22 H 4.976951 6.400958 6.461427 6.581221 7.289597 23 H 4.539794 5.614819 5.667279 5.546150 6.617930 24 N 3.759787 4.416372 3.838130 5.142541 5.104462 25 O 4.753648 6.064342 5.821255 6.775647 6.676453 26 O 3.935267 3.529576 2.553282 4.016665 4.286161 27 S 4.838995 5.778900 5.302806 6.569665 6.356244 28 S 4.417735 4.426280 3.536552 5.117202 5.059234 29 O 6.194703 6.962260 6.342731 7.729576 7.548913 30 O 5.851522 5.823371 4.875717 6.459483 6.440708 31 F 4.949202 5.811760 5.400073 6.770970 6.116031 32 F 4.559654 4.385479 3.534521 5.285790 4.668991 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091366 1.781441 0.000000 9 H 1.091625 1.782148 1.779079 0.000000 10 C 2.925088 3.873240 3.081902 3.152373 0.000000 11 H 3.217203 4.177365 2.994098 3.598093 1.090090 12 H 3.864210 4.719367 4.118232 4.083879 1.087558 13 H 3.007789 4.040021 3.208765 2.846503 1.092057 14 C 2.951207 3.090658 3.211371 3.891250 3.004411 15 H 3.864256 4.060907 4.189492 4.692278 3.203929 16 H 3.098399 2.844390 3.507412 4.055427 3.903070 17 C 3.451143 3.669976 3.198486 4.475157 3.478043 18 H 3.098717 3.185495 2.646997 4.155997 3.904492 19 H 3.672987 4.171638 3.271115 4.568762 2.984619 20 C 4.902482 4.953126 4.665267 5.952193 4.807593 21 H 5.482787 5.621716 5.351851 6.475878 4.860282 22 H 5.510339 5.602637 5.074505 6.553629 5.414379 23 H 5.139888 4.955041 5.017703 6.217832 5.498963 24 N 5.416196 5.975329 5.537044 6.038097 3.295301 25 O 5.888535 6.543081 5.534477 6.595365 3.973802 26 O 5.705794 6.003239 6.252563 6.204348 4.185657 27 S 6.285455 6.960982 6.158309 6.891768 3.949510 28 S 6.210063 6.693058 6.563668 6.706289 4.104351 29 O 7.704191 8.343908 7.598800 8.308777 5.325477 30 O 7.636209 8.098679 7.945726 8.150551 5.463861 31 F 6.302362 7.160232 6.180073 6.671488 3.545085 32 F 6.284328 6.940551 6.681239 6.526796 3.785338 11 12 13 14 15 11 H 0.000000 12 H 1.781726 0.000000 13 H 1.778530 1.778111 0.000000 14 C 3.150616 3.304504 3.917839 0.000000 15 H 3.442221 3.131375 4.201603 1.090523 0.000000 16 H 4.140961 4.240382 4.696285 1.094881 1.762540 17 C 3.108842 3.918689 4.412433 1.533245 2.175147 18 H 3.490915 4.569074 4.666326 2.162290 3.069239 19 H 2.351539 3.404884 3.927870 2.166341 2.582119 20 C 4.408464 5.031937 5.815264 2.522373 2.702014 21 H 4.528093 4.844158 5.932526 2.776011 2.507116 22 H 4.822907 5.700084 6.384312 3.477839 3.725428 23 H 5.235213 5.746577 6.472906 2.787452 3.017352 24 N 3.314549 2.626090 4.296043 3.220847 2.424087 25 O 3.269417 3.787186 4.900046 4.107442 3.838826 26 O 4.763313 3.450042 4.989995 3.567838 2.573898 27 S 3.578126 3.377376 4.862670 4.343358 3.759374 28 S 4.466711 3.196202 4.949438 4.066360 3.077302 29 O 5.004003 4.631783 6.196700 5.584342 4.860155 30 O 5.722107 4.517671 6.291094 5.340296 4.302521 31 F 3.229877 2.894345 4.170050 5.051142 4.607414 32 F 4.316476 2.707514 4.333461 4.843872 4.059985 16 17 18 19 20 16 H 0.000000 17 C 2.183605 0.000000 18 H 2.468814 1.094192 0.000000 19 H 3.076998 1.091692 1.759700 0.000000 20 C 2.863646 1.527291 2.161957 2.144240 0.000000 21 H 3.253139 2.170672 3.073302 2.496424 1.093467 22 H 3.849359 2.170959 2.501443 2.478350 1.093315 23 H 2.694574 2.180046 2.527970 3.066662 1.094583 24 N 4.151106 3.526422 4.572902 3.129330 3.812198 25 O 5.116746 3.398484 4.229908 2.532456 3.523764 26 O 4.011710 4.667646 5.613257 4.759501 4.956033 27 S 5.354429 4.125505 5.099512 3.400220 4.273004 28 S 4.784444 4.790993 5.824375 4.581583 5.016982 29 O 6.522143 5.377562 6.382899 4.731334 5.229327 30 O 6.010217 5.910837 6.986971 5.675594 5.852849 31 F 6.123735 4.970063 5.804429 4.084675 5.512885 32 F 5.637605 5.628829 6.556790 5.234822 6.193219 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769652 1.769569 0.000000 24 N 3.107366 4.474906 4.568913 0.000000 25 O 3.086889 3.555109 4.590233 2.459663 0.000000 26 O 4.311118 5.920816 5.249369 2.454178 4.879953 27 S 3.574637 4.577240 5.226390 1.595415 1.445607 28 S 4.227534 5.810865 5.561034 1.592948 3.977980 29 O 4.358151 5.452664 6.115573 2.591102 2.510051 30 O 4.901337 6.545834 6.379944 2.592555 4.561789 31 F 4.991885 5.813691 6.491351 2.521330 2.442037 32 F 5.544923 6.943771 6.824593 2.527741 4.586475 26 27 28 29 30 26 O 0.000000 27 S 3.978597 0.000000 28 S 1.447805 2.814626 0.000000 29 O 4.565578 1.448559 3.226233 0.000000 30 O 2.510655 3.247688 1.447948 2.978210 0.000000 31 F 4.570710 1.650009 3.383681 2.437414 3.929871 32 F 2.442421 3.363192 1.652724 3.840839 2.439299 31 32 31 F 0.000000 32 F 3.075213 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628017 -0.453101 -0.368662 2 6 0 -2.734779 -2.199003 0.064260 3 1 0 -1.752915 -2.543824 0.394815 4 1 0 -3.457332 -2.334473 0.871220 5 1 0 -3.050959 -2.772966 -0.808909 6 6 0 -4.261187 0.142508 -0.851603 7 1 0 -4.931272 0.115939 0.009552 8 1 0 -4.185361 1.166890 -1.220347 9 1 0 -4.660918 -0.494590 -1.642784 10 6 0 -1.519369 -0.273714 -1.781836 11 1 0 -1.311945 0.780192 -1.967723 12 1 0 -0.589133 -0.804804 -1.593720 13 1 0 -2.009823 -0.702879 -2.658112 14 6 0 -2.053549 0.472820 1.078902 15 1 0 -1.110851 0.016434 1.382668 16 1 0 -2.784992 0.275261 1.869298 17 6 0 -1.880922 1.978108 0.844066 18 1 0 -2.859956 2.439997 0.684671 19 1 0 -1.290795 2.151856 -0.057795 20 6 0 -1.177099 2.639630 2.027131 21 1 0 -0.185057 2.205773 2.179742 22 1 0 -1.050250 3.711535 1.853163 23 1 0 -1.746784 2.513130 2.953180 24 7 0 1.038563 0.087107 0.264088 25 8 0 1.174476 2.391410 -0.585416 26 8 0 0.501186 -1.988717 1.457893 27 16 0 1.931312 1.162351 -0.505455 28 16 0 1.561763 -1.350949 0.706515 29 8 0 3.340860 1.192667 -0.172919 30 8 0 2.932806 -1.437094 1.164087 31 9 0 1.910740 0.580891 -2.049479 32 9 0 1.578845 -2.175041 -0.725992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015011 0.2833149 0.2394134 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1170846737 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0459140785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0695593628 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000019 0.000075 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 5.91D-15 for 2424 1035. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-11 for 2033 2004. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405883 A.U. after 8 cycles NFock= 8 Conv=0.43D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000024972 0.000002675 -0.000011647 2 6 -0.000016618 0.000013942 0.000012705 3 1 0.000002394 -0.000018194 -0.000009870 4 1 -0.000006541 0.000008702 0.000005833 5 1 -0.000015405 0.000004805 0.000003913 6 6 0.000010461 0.000006276 0.000006399 7 1 -0.000001684 0.000011249 0.000002660 8 1 0.000000626 0.000008669 -0.000000261 9 1 -0.000004645 0.000006885 0.000003643 10 6 -0.000006938 -0.000010061 0.000009297 11 1 -0.000001452 0.000004294 0.000000367 12 1 0.000008658 0.000023301 -0.000014130 13 1 -0.000001969 -0.000004472 0.000002731 14 6 0.000010511 0.000018943 0.000016927 15 1 0.000009143 -0.000012020 -0.000023897 16 1 -0.000001681 0.000006792 0.000001839 17 6 0.000008646 -0.000012505 0.000011274 18 1 0.000005449 0.000004305 -0.000004371 19 1 -0.000011580 0.000007842 -0.000005504 20 6 0.000006317 0.000001917 -0.000001711 21 1 0.000008416 -0.000003051 -0.000000316 22 1 0.000011473 0.000001266 -0.000001231 23 1 0.000009381 0.000003614 0.000001876 24 7 -0.000008355 0.000008372 -0.000011856 25 8 0.000036381 -0.000033114 -0.000005110 26 8 -0.000018482 -0.000003669 0.000009275 27 16 -0.000024030 0.000011495 0.000021840 28 16 0.000015211 0.000010903 0.000021008 29 8 0.000011040 -0.000014245 -0.000004302 30 8 -0.000000511 -0.000019639 -0.000004491 31 9 0.000002179 -0.000014737 -0.000020541 32 9 -0.000011423 -0.000020536 -0.000012346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036381 RMS 0.000011954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029067 RMS 0.000004548 Search for a local minimum. Step number 41 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.21D-07 DEPred=-4.67D-08 R= 6.89D+00 Trust test= 6.89D+00 RLast= 1.88D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00012 0.00068 0.00085 0.00176 0.00235 Eigenvalues --- 0.00330 0.00425 0.00536 0.00792 0.00879 Eigenvalues --- 0.01269 0.01433 0.02033 0.02368 0.02621 Eigenvalues --- 0.03432 0.03856 0.03982 0.04108 0.04524 Eigenvalues --- 0.04789 0.04962 0.05268 0.05391 0.05496 Eigenvalues --- 0.05523 0.05631 0.06031 0.06124 0.06204 Eigenvalues --- 0.06566 0.06723 0.06866 0.07518 0.08244 Eigenvalues --- 0.08509 0.08917 0.09683 0.10779 0.10866 Eigenvalues --- 0.11136 0.11489 0.12263 0.12332 0.13562 Eigenvalues --- 0.13749 0.14422 0.14887 0.15791 0.15887 Eigenvalues --- 0.16020 0.16060 0.16115 0.16278 0.16465 Eigenvalues --- 0.16897 0.18496 0.19059 0.21329 0.23049 Eigenvalues --- 0.24838 0.25023 0.25158 0.25915 0.29464 Eigenvalues --- 0.29726 0.30189 0.32653 0.33829 0.34088 Eigenvalues --- 0.34270 0.34377 0.34539 0.34625 0.34649 Eigenvalues --- 0.34676 0.34696 0.34703 0.34719 0.34771 Eigenvalues --- 0.35146 0.36105 0.36986 0.41013 0.44471 Eigenvalues --- 0.48973 0.81305 0.91282 0.99063 1.00942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.67761107D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.63802 -0.37480 -0.61139 0.24151 0.10666 Iteration 1 RMS(Cart)= 0.00035550 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40518 0.00000 0.00000 0.00000 0.00000 3.40518 R2 3.40949 -0.00001 -0.00005 0.00000 -0.00004 3.40945 R3 3.41112 0.00001 0.00004 -0.00001 0.00003 3.41115 R4 3.42389 0.00000 0.00000 0.00002 0.00002 3.42391 R5 2.06337 0.00001 0.00002 0.00000 0.00002 2.06339 R6 2.06285 0.00000 0.00001 0.00000 0.00001 2.06286 R7 2.06303 0.00000 0.00001 0.00000 0.00001 2.06304 R8 4.82500 0.00001 0.00106 -0.00033 0.00073 4.82574 R9 2.06258 0.00000 -0.00001 0.00000 0.00000 2.06258 R10 2.06238 0.00000 0.00001 0.00000 0.00001 2.06240 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.05997 0.00000 0.00002 0.00000 0.00001 2.05998 R13 2.05519 0.00000 0.00000 0.00000 0.00001 2.05519 R14 2.06369 0.00000 -0.00001 0.00000 0.00000 2.06369 R15 5.11646 0.00001 -0.00015 0.00019 0.00004 5.11649 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 2.06903 0.00000 0.00001 0.00000 0.00001 2.06904 R18 2.89741 -0.00001 -0.00001 0.00000 -0.00001 2.89741 R19 4.58086 0.00000 0.00147 -0.00010 0.00136 4.58222 R20 4.86396 0.00000 -0.00070 0.00049 -0.00022 4.86375 R21 2.06772 0.00000 0.00000 0.00000 0.00000 2.06773 R22 2.06300 0.00001 0.00002 0.00001 0.00002 2.06302 R23 2.88616 0.00000 -0.00003 0.00000 -0.00003 2.88614 R24 4.78565 0.00002 0.00014 0.00044 0.00058 4.78623 R25 2.06635 0.00000 0.00001 0.00000 0.00001 2.06636 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06846 0.00000 0.00000 0.00000 0.00001 2.06847 R28 3.01490 -0.00001 -0.00009 0.00001 -0.00009 3.01481 R29 3.01024 0.00000 -0.00002 0.00002 0.00000 3.01023 R30 2.73180 -0.00003 -0.00004 -0.00001 -0.00005 2.73175 R31 2.73596 0.00001 0.00000 0.00000 0.00001 2.73596 R32 2.73738 0.00001 0.00000 0.00000 0.00000 2.73738 R33 3.11806 0.00002 0.00009 0.00002 0.00011 3.11818 R34 2.73623 0.00000 0.00001 -0.00001 0.00000 2.73623 R35 3.12319 0.00001 -0.00004 0.00002 -0.00002 3.12318 A1 1.90766 0.00000 0.00001 -0.00003 -0.00002 1.90764 A2 1.89734 0.00001 0.00000 0.00002 0.00001 1.89735 A3 1.89862 0.00000 0.00001 0.00001 0.00002 1.89864 A4 1.88976 0.00000 -0.00003 0.00001 -0.00002 1.88975 A5 1.90938 0.00000 -0.00003 -0.00001 -0.00004 1.90934 A6 1.96055 0.00000 0.00004 0.00000 0.00004 1.96059 A7 1.90227 0.00001 0.00016 0.00000 0.00016 1.90243 A8 1.91459 0.00000 -0.00001 -0.00002 -0.00003 1.91456 A9 1.91176 0.00000 -0.00005 -0.00001 -0.00006 1.91170 A10 1.90946 0.00000 0.00002 0.00000 0.00002 1.90948 A11 1.91403 0.00000 -0.00004 0.00002 -0.00002 1.91402 A12 1.91167 0.00000 -0.00008 0.00000 -0.00007 1.91159 A13 2.58917 -0.00001 -0.00051 -0.00018 -0.00069 2.58847 A14 1.91399 0.00000 0.00005 -0.00002 0.00003 1.91402 A15 1.91496 0.00000 -0.00006 0.00002 -0.00004 1.91491 A16 1.91007 0.00000 0.00003 -0.00001 0.00002 1.91009 A17 1.90930 0.00000 0.00000 0.00000 0.00001 1.90931 A18 1.91009 0.00000 0.00003 -0.00001 0.00002 1.91011 A19 1.90537 0.00000 -0.00005 0.00002 -0.00003 1.90533 A20 1.92458 -0.00001 0.00008 -0.00003 0.00005 1.92463 A21 1.91919 0.00001 -0.00003 0.00004 0.00000 1.91919 A22 1.88947 0.00000 -0.00009 0.00001 -0.00008 1.88939 A23 1.91650 0.00000 -0.00004 0.00001 -0.00003 1.91648 A24 1.90559 0.00000 0.00015 -0.00003 0.00012 1.90571 A25 1.90819 -0.00001 -0.00006 -0.00001 -0.00007 1.90812 A26 2.98312 -0.00002 -0.00011 -0.00013 -0.00024 2.98288 A27 1.85747 0.00000 0.00002 0.00002 0.00005 1.85751 A28 1.84703 0.00000 -0.00006 -0.00002 -0.00009 1.84694 A29 1.99879 0.00000 0.00001 0.00000 0.00002 1.99881 A30 1.87643 0.00000 -0.00006 -0.00001 -0.00007 1.87636 A31 1.93500 0.00000 0.00011 0.00003 0.00014 1.93514 A32 1.94221 0.00000 -0.00003 -0.00002 -0.00006 1.94215 A33 2.24690 0.00000 -0.00061 0.00011 -0.00050 2.24640 A34 2.63741 0.00000 0.00047 -0.00017 0.00031 2.63772 A35 1.02496 0.00000 -0.00009 -0.00004 -0.00014 1.02482 A36 1.91347 0.00000 -0.00005 -0.00001 -0.00007 1.91340 A37 1.92159 0.00000 0.00001 0.00005 0.00005 1.92165 A38 1.93743 0.00000 0.00000 0.00000 0.00000 1.93743 A39 1.87145 0.00000 -0.00008 -0.00001 -0.00009 1.87135 A40 1.92020 0.00000 0.00003 -0.00001 0.00002 1.92021 A41 1.89851 0.00000 0.00009 0.00000 0.00009 1.89860 A42 2.36512 -0.00001 0.00000 -0.00037 -0.00037 2.36475 A43 1.93301 0.00000 0.00001 -0.00001 0.00000 1.93301 A44 1.93356 0.00000 0.00004 0.00000 0.00004 1.93360 A45 1.94491 0.00000 -0.00002 0.00000 -0.00002 1.94489 A46 1.88173 0.00000 0.00001 0.00000 0.00001 1.88174 A47 1.88415 0.00000 -0.00003 0.00000 -0.00002 1.88413 A48 1.88421 0.00000 -0.00001 0.00000 -0.00001 1.88421 A49 2.40148 0.00001 0.00019 -0.00011 0.00008 2.40156 A50 1.70798 0.00000 -0.00032 0.00013 -0.00019 1.70779 A51 2.16350 -0.00001 0.00009 -0.00001 0.00008 2.16358 A52 2.00171 0.00000 -0.00007 0.00002 -0.00005 2.00166 A53 1.16395 0.00000 -0.00003 0.00012 0.00010 1.16405 A54 2.12515 0.00000 -0.00039 -0.00020 -0.00059 2.12456 A55 1.67142 0.00000 0.00049 -0.00009 0.00040 1.67182 A56 1.88254 0.00000 0.00000 -0.00001 -0.00001 1.88253 A57 2.03519 0.00000 0.00001 0.00004 0.00006 2.03524 A58 1.77919 0.00000 0.00003 -0.00002 0.00000 1.77919 A59 2.09942 0.00000 -0.00001 0.00000 0.00000 2.09942 A60 1.81453 0.00000 -0.00001 -0.00001 -0.00002 1.81450 A61 1.80732 0.00000 -0.00002 -0.00002 -0.00004 1.80728 A62 1.87676 0.00000 -0.00006 0.00001 -0.00005 1.87671 A63 2.04034 0.00001 0.00007 0.00000 0.00007 2.04041 A64 1.78524 -0.00001 -0.00005 0.00000 -0.00005 1.78519 A65 2.09835 0.00000 0.00004 -0.00001 0.00003 2.09838 A66 1.81084 0.00000 0.00002 0.00000 0.00001 1.81086 A67 1.80745 0.00000 -0.00004 0.00001 -0.00003 1.80743 A68 1.58796 0.00001 0.00004 0.00004 0.00009 1.58805 D1 -3.10141 0.00000 -0.00018 -0.00055 -0.00073 -3.10214 D2 -1.01115 0.00000 -0.00006 -0.00056 -0.00063 -1.01178 D3 1.08764 0.00000 -0.00019 -0.00058 -0.00077 1.08687 D4 1.12237 -0.00001 -0.00015 -0.00056 -0.00071 1.12166 D5 -3.07056 0.00000 -0.00004 -0.00057 -0.00061 -3.07117 D6 -0.97177 -0.00001 -0.00017 -0.00058 -0.00075 -0.97252 D7 -1.01756 0.00000 -0.00021 -0.00057 -0.00078 -1.01834 D8 1.07269 0.00000 -0.00009 -0.00058 -0.00067 1.07202 D9 -3.11170 0.00000 -0.00022 -0.00060 -0.00082 -3.11251 D10 1.15284 0.00000 -0.00027 0.00011 -0.00017 1.15268 D11 -3.03284 0.00000 -0.00028 0.00011 -0.00017 -3.03301 D12 -0.94260 0.00000 -0.00036 0.00014 -0.00022 -0.94282 D13 -3.06619 0.00000 -0.00028 0.00012 -0.00017 -3.06636 D14 -0.96869 0.00000 -0.00029 0.00012 -0.00017 -0.96886 D15 1.12155 0.00000 -0.00037 0.00015 -0.00022 1.12133 D16 -0.92434 0.00000 -0.00027 0.00011 -0.00016 -0.92450 D17 1.17317 0.00000 -0.00028 0.00012 -0.00016 1.17301 D18 -3.01978 0.00000 -0.00035 0.00014 -0.00021 -3.01999 D19 -2.98663 0.00000 -0.00048 -0.00008 -0.00056 -2.98719 D20 -0.87078 0.00000 -0.00051 -0.00006 -0.00057 -0.87134 D21 1.21290 0.00000 -0.00065 -0.00005 -0.00070 1.21220 D22 1.22585 0.00000 -0.00047 -0.00007 -0.00054 1.22531 D23 -2.94149 0.00000 -0.00050 -0.00004 -0.00055 -2.94203 D24 -0.85781 0.00000 -0.00065 -0.00003 -0.00068 -0.85849 D25 -0.88457 0.00000 -0.00044 -0.00006 -0.00050 -0.88507 D26 1.23128 0.00000 -0.00047 -0.00004 -0.00051 1.23077 D27 -2.96823 0.00000 -0.00062 -0.00002 -0.00064 -2.96887 D28 0.97149 0.00000 -0.00050 -0.00008 -0.00059 0.97090 D29 -1.02135 0.00000 -0.00042 -0.00007 -0.00049 -1.02184 D30 3.11589 0.00000 -0.00033 -0.00003 -0.00037 3.11553 D31 3.05426 0.00000 -0.00051 -0.00011 -0.00062 3.05364 D32 1.06142 0.00000 -0.00042 -0.00010 -0.00052 1.06090 D33 -1.08452 0.00000 -0.00034 -0.00006 -0.00040 -1.08492 D34 -1.12982 0.00000 -0.00053 -0.00011 -0.00065 -1.13047 D35 -3.12266 0.00000 -0.00045 -0.00010 -0.00055 -3.12321 D36 1.01458 0.00000 -0.00036 -0.00006 -0.00042 1.01416 D37 0.48072 0.00000 0.00055 0.00154 0.00208 0.48281 D38 -1.61271 0.00000 0.00045 0.00156 0.00201 -1.61070 D39 2.57345 0.00000 0.00055 0.00154 0.00210 2.57555 D40 0.05449 0.00000 -0.00032 -0.00135 -0.00167 0.05282 D41 -1.37775 0.00000 -0.00114 -0.00142 -0.00256 -1.38031 D42 -0.15615 0.00000 0.00520 0.00153 0.00673 -0.14943 D43 1.96453 0.00000 0.00524 0.00153 0.00677 1.97130 D44 -2.22836 0.00000 0.00537 0.00149 0.00686 -2.22150 D45 -0.71289 0.00000 -0.00547 -0.00143 -0.00690 -0.71978 D46 1.23071 0.00001 0.00026 -0.00007 0.00019 1.23090 D47 -0.41648 0.00000 0.00117 -0.00001 0.00116 -0.41532 D48 -3.07978 0.00000 0.00018 -0.00009 0.00009 -3.07970 D49 1.55621 0.00000 0.00108 -0.00003 0.00105 1.55726 D50 -0.95325 0.00000 0.00016 -0.00011 0.00005 -0.95320 D51 -2.60045 0.00000 0.00107 -0.00005 0.00102 -2.59942 D52 1.18328 0.00000 0.00021 -0.00002 0.00019 1.18348 D53 -0.87155 0.00000 0.00034 -0.00002 0.00032 -0.87123 D54 -2.97482 0.00000 0.00021 -0.00005 0.00017 -2.97466 D55 -2.99796 0.00000 0.00034 0.00003 0.00037 -2.99759 D56 1.23039 0.00000 0.00046 0.00003 0.00049 1.23088 D57 -0.87289 0.00000 0.00034 0.00000 0.00034 -0.87254 D58 -0.91041 0.00000 0.00031 0.00002 0.00034 -0.91007 D59 -2.96524 0.00000 0.00044 0.00002 0.00046 -2.96478 D60 1.21467 0.00000 0.00031 0.00000 0.00031 1.21498 D61 0.72207 0.00000 -0.00003 0.00016 0.00013 0.72220 D62 -2.57882 0.00000 -0.00030 0.00024 -0.00006 -2.57889 D63 -3.01823 0.00000 0.00047 -0.00006 0.00041 -3.01782 D64 -0.03593 0.00000 0.00020 0.00001 0.00021 -0.03572 D65 -0.09470 0.00000 -0.00092 0.00030 -0.00062 -0.09532 D66 2.03775 0.00001 -0.00156 0.00010 -0.00146 2.03629 D67 -2.09309 0.00000 0.00043 0.00018 0.00061 -2.09248 D68 0.03937 0.00000 -0.00022 -0.00001 -0.00023 0.03914 D69 -1.55443 0.00000 -0.00049 0.00012 -0.00037 -1.55480 D70 2.64810 0.00000 -0.00039 0.00012 -0.00027 2.64784 D71 0.57213 0.00000 -0.00042 0.00014 -0.00028 0.57184 D72 1.04811 0.00000 -0.00003 0.00003 0.00000 1.04811 D73 3.13534 0.00000 0.00001 0.00003 0.00004 3.13538 D74 -1.04964 0.00000 0.00001 0.00003 0.00004 -1.04960 D75 -3.11393 0.00000 -0.00007 0.00000 -0.00007 -3.11401 D76 -1.02670 0.00000 -0.00004 0.00000 -0.00004 -1.02674 D77 1.07150 0.00000 -0.00003 0.00000 -0.00003 1.07147 D78 -1.06877 0.00000 -0.00010 -0.00002 -0.00012 -1.06890 D79 1.01846 0.00000 -0.00006 -0.00003 -0.00009 1.01837 D80 3.11666 0.00000 -0.00006 -0.00003 -0.00008 3.11658 D81 1.25790 0.00000 0.00004 0.00047 0.00051 1.25841 D82 -0.06785 0.00000 -0.00038 0.00035 -0.00003 -0.06788 D83 2.35720 0.00000 -0.00038 0.00040 0.00001 2.35722 D84 -1.97208 0.00000 -0.00039 0.00038 -0.00001 -1.97209 D85 -3.01883 0.00000 -0.00004 0.00026 0.00022 -3.01861 D86 -0.59379 0.00000 -0.00004 0.00030 0.00026 -0.59352 D87 1.36012 0.00000 -0.00004 0.00029 0.00024 1.36036 D88 0.05728 0.00000 -0.00033 -0.00001 -0.00035 0.05693 D89 -2.36505 0.00000 -0.00040 -0.00001 -0.00040 -2.36545 D90 1.95800 0.00000 -0.00035 -0.00002 -0.00037 1.95763 D91 3.06954 0.00000 -0.00053 0.00003 -0.00050 3.06904 D92 0.64721 0.00000 -0.00060 0.00004 -0.00056 0.64665 D93 -1.31293 0.00000 -0.00055 0.00003 -0.00052 -1.31345 D94 -0.25377 0.00000 0.00031 -0.00058 -0.00028 -0.25404 D95 -2.64752 0.00000 0.00029 -0.00064 -0.00035 -2.64787 D96 1.62604 0.00000 0.00033 -0.00062 -0.00028 1.62576 D97 1.09981 0.00000 0.00063 0.00014 0.00077 1.10058 D98 -2.78951 0.00001 0.00070 0.00014 0.00084 -2.78867 D99 -0.78310 0.00001 0.00069 0.00014 0.00083 -0.78227 D100 -0.05371 0.00000 0.00028 0.00002 0.00030 -0.05341 D101 2.34015 0.00001 0.00036 0.00002 0.00038 2.34053 D102 -1.93662 0.00000 0.00035 0.00002 0.00037 -1.93625 D103 -0.58862 0.00000 0.00035 0.00005 0.00040 -0.58822 D104 1.36192 0.00000 0.00028 0.00006 0.00033 1.36226 D105 -2.71671 0.00000 0.00031 0.00005 0.00036 -2.71635 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001580 0.000006 NO RMS Displacement 0.000356 0.000004 NO Predicted change in Energy=-4.640157D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160764 -0.597416 -0.028266 2 6 0 0.104225 -2.343263 0.414242 3 1 0 1.082435 -2.645740 0.793532 4 1 0 -0.649686 -2.502601 1.187453 5 1 0 -0.146949 -2.935437 -0.467846 6 6 0 -1.470149 -0.072428 -0.593646 7 1 0 -2.179205 -0.120735 0.234732 8 1 0 -1.418318 0.951753 -0.967090 9 1 0 -1.805220 -0.730528 -1.397556 10 6 0 1.327725 -0.382338 -1.388540 11 1 0 1.500519 0.677896 -1.573895 12 1 0 2.268836 -0.873157 -1.151477 13 1 0 0.897906 -0.837753 -2.283212 14 6 0 0.627038 0.361024 1.436930 15 1 0 1.571491 -0.054692 1.789681 16 1 0 -0.133229 0.139387 2.193004 17 6 0 0.750047 1.870434 1.197384 18 1 0 -0.238024 2.291022 0.987424 19 1 0 1.375229 2.061877 0.323134 20 6 0 1.369026 2.568069 2.406825 21 1 0 2.369245 2.175910 2.610418 22 1 0 1.460842 3.643035 2.229751 23 1 0 0.761064 2.424838 3.305705 24 7 0 3.768165 0.096167 0.774025 25 8 0 3.851694 2.398350 -0.087704 26 8 0 3.258185 -1.991349 1.959343 27 16 0 4.652751 1.201687 0.038811 28 16 0 4.327008 -1.316366 1.253532 29 8 0 6.042351 1.291545 0.437887 30 8 0 5.676993 -1.343738 1.776357 31 9 0 4.729815 0.609656 -1.499462 32 9 0 4.445573 -2.148967 -0.169206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801941 0.000000 3 H 2.391749 1.091901 0.000000 4 H 2.400944 1.091616 1.782107 0.000000 5 H 2.398804 1.091714 1.785045 1.783286 0.000000 6 C 1.804202 2.941290 3.880965 3.122693 3.156502 7 H 2.402467 3.191536 4.162475 2.986702 3.542065 8 H 2.403085 3.883729 4.721813 4.143116 4.120179 9 H 2.399535 3.086990 4.099690 3.340326 2.911331 10 C 1.805105 2.931246 3.153506 3.878326 3.088795 11 H 2.410463 3.876819 4.101958 4.729057 4.122337 12 H 2.404496 3.049299 2.886634 4.079638 3.249056 13 H 2.384517 3.189475 3.573405 4.148768 2.964381 14 C 1.811855 2.938094 3.108373 3.145252 3.885085 15 H 2.364240 3.046680 2.818691 3.359845 4.043285 16 H 2.358676 3.063320 3.345639 2.873666 4.066307 17 C 2.817757 4.334240 4.546362 4.591599 5.164687 18 H 3.087673 4.682122 5.113983 4.815422 5.426046 19 H 2.944528 4.585740 4.740113 5.067720 5.283543 20 C 4.172512 5.448971 5.465223 5.592294 6.391439 21 H 4.419431 5.511481 5.310863 5.746932 6.475555 22 H 4.976973 6.400956 6.461781 6.580999 7.289603 23 H 4.539795 5.614871 5.667897 5.545886 6.617909 24 N 3.760062 4.416415 3.838175 5.142171 5.104996 25 O 4.754063 6.064517 5.821359 6.775527 6.677046 26 O 3.935436 3.529681 2.553671 4.016049 4.286898 27 S 4.839340 5.778988 5.302778 6.569395 6.356855 28 S 4.417859 4.426152 3.536395 5.116542 5.059726 29 O 6.195041 6.962308 6.342671 7.729214 7.549514 30 O 5.851704 5.823242 4.875563 6.458841 6.441137 31 F 4.949511 5.811890 5.399890 6.770870 6.116759 32 F 4.559250 4.384685 3.533319 5.284623 4.668937 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.091372 1.781448 0.000000 9 H 1.091623 1.782155 1.779063 0.000000 10 C 2.925065 3.873243 3.081911 3.152248 0.000000 11 H 3.216946 4.177237 2.993797 3.597592 1.090096 12 H 3.864240 4.719404 4.118179 4.083972 1.087562 13 H 3.007996 4.040145 3.209269 2.846537 1.092055 14 C 2.951155 3.090691 3.211193 3.891232 3.004469 15 H 3.864212 4.060781 4.189472 4.692272 3.204351 16 H 3.098005 2.844030 3.506791 4.055173 3.903082 17 C 3.451343 3.670418 3.198552 4.475278 3.477887 18 H 3.099001 3.186111 2.647047 4.156200 3.904309 19 H 3.673135 4.172003 3.271232 4.568759 2.984338 20 C 4.902649 4.953544 4.665305 5.952302 4.807433 21 H 5.482881 5.621997 5.351893 6.475909 4.860151 22 H 5.510620 5.603213 5.074677 6.553821 5.414183 23 H 5.139999 4.955401 5.017616 6.217943 5.498844 24 N 5.416538 5.975708 5.537429 6.038362 3.295664 25 O 5.889205 6.543814 5.535250 6.595929 3.974270 26 O 5.705888 6.003223 6.252643 6.204556 4.186158 27 S 6.285958 6.961523 6.158911 6.892169 3.949969 28 S 6.210191 6.693152 6.563863 6.706392 4.104711 29 O 7.704683 8.344446 7.599408 8.309152 5.325920 30 O 7.636411 8.098900 7.946019 8.150660 5.464155 31 F 6.302800 7.160688 6.180614 6.671818 3.545500 32 F 6.283942 6.940070 6.681041 6.526349 3.785331 11 12 13 14 15 11 H 0.000000 12 H 1.781716 0.000000 13 H 1.778613 1.778068 0.000000 14 C 3.150943 3.304323 3.917894 0.000000 15 H 3.443162 3.131547 4.201828 1.090524 0.000000 16 H 4.141093 4.240367 4.696227 1.094887 1.762500 17 C 3.108913 3.918055 4.412560 1.533242 2.175246 18 H 3.490710 4.568508 4.666543 2.162239 3.069256 19 H 2.351557 3.404032 3.927942 2.166387 2.582469 20 C 4.408648 5.031223 5.815327 2.522358 2.701987 21 H 4.528488 4.843423 5.932505 2.775998 2.507111 22 H 4.823001 5.699258 6.384449 3.477842 3.725465 23 H 5.235370 5.746009 6.472961 2.787402 3.017149 24 N 3.315623 2.625859 4.296195 3.221222 2.424808 25 O 3.270589 3.786795 4.900764 4.107750 3.839443 26 O 4.764245 3.450560 4.990088 3.567844 2.573784 27 S 3.579349 3.377101 4.863123 4.343709 3.760079 28 S 4.467713 3.196338 4.949380 4.066577 3.077687 29 O 5.005204 4.631569 6.197064 5.584762 4.860895 30 O 5.723121 4.517653 6.290929 5.340736 4.303134 31 F 3.230874 2.894175 4.170465 5.051434 4.608127 32 F 4.317134 2.707533 4.332925 4.843649 4.059997 16 17 18 19 20 16 H 0.000000 17 C 2.183566 0.000000 18 H 2.468590 1.094195 0.000000 19 H 3.076984 1.091703 1.759651 0.000000 20 C 2.863736 1.527278 2.161959 2.144304 0.000000 21 H 3.253311 2.170664 3.073306 2.496546 1.093470 22 H 3.849410 2.170973 2.501491 2.478422 1.093315 23 H 2.694652 2.180024 2.527947 3.066703 1.094586 24 N 4.151656 3.526513 4.573016 3.129451 3.812113 25 O 5.117046 3.398582 4.230037 2.532762 3.523510 26 O 4.012023 4.667408 5.613092 4.759343 4.955548 27 S 5.354870 4.125604 5.099626 3.400429 4.272861 28 S 4.784929 4.790981 5.824395 4.581612 5.016830 29 O 6.522706 5.377771 6.383106 4.731660 5.229359 30 O 6.010984 5.911083 6.987225 5.675847 5.853059 31 F 6.124104 4.970019 5.804395 4.084611 5.512654 32 F 5.637556 5.628504 6.556475 5.234560 6.192859 21 22 23 24 25 21 H 0.000000 22 H 1.767077 0.000000 23 H 1.769642 1.769568 0.000000 24 N 3.107193 4.474724 4.568892 0.000000 25 O 3.086584 3.554717 4.589980 2.459594 0.000000 26 O 4.310471 5.920291 5.248905 2.454135 4.879765 27 S 3.574447 4.576973 5.226272 1.595370 1.445580 28 S 4.227289 5.810643 5.560933 1.592948 3.977933 29 O 4.358177 5.452569 6.115613 2.591108 2.510028 30 O 4.901507 6.545945 6.380236 2.592608 4.561761 31 F 4.991649 5.813312 6.491186 2.521345 2.442045 32 F 5.544548 6.943407 6.824244 2.527685 4.586658 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447810 2.814648 0.000000 29 O 4.565501 1.448560 3.226280 0.000000 30 O 2.510679 3.247665 1.447948 2.978205 0.000000 31 F 4.571023 1.650067 3.383901 2.437426 3.929871 32 F 2.442428 3.363492 1.652714 3.841275 2.439263 31 32 31 F 0.000000 32 F 3.075773 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628183 -0.452927 -0.368653 2 6 0 -2.734782 -2.198865 0.064166 3 1 0 -1.752745 -2.543991 0.393925 4 1 0 -3.456785 -2.334327 0.871624 5 1 0 -3.051770 -2.772641 -0.808838 6 6 0 -4.261432 0.142563 -0.851389 7 1 0 -4.931499 0.115736 0.009769 8 1 0 -4.185709 1.167038 -1.219912 9 1 0 -4.661111 -0.494373 -1.642724 10 6 0 -1.519706 -0.273347 -1.781958 11 1 0 -1.312803 0.780608 -1.968183 12 1 0 -0.589180 -0.803907 -1.593757 13 1 0 -2.010002 -0.703142 -2.658012 14 6 0 -2.053714 0.472990 1.078925 15 1 0 -1.111261 0.016320 1.383027 16 1 0 -2.785424 0.275689 1.869146 17 6 0 -1.880740 1.978225 0.844023 18 1 0 -2.859708 2.440277 0.684673 19 1 0 -1.290726 2.151860 -0.057947 20 6 0 -1.176734 2.639621 2.027031 21 1 0 -0.184786 2.205537 2.179631 22 1 0 -1.049652 3.711500 1.853069 23 1 0 -1.746417 2.513244 2.953102 24 7 0 1.038730 0.087048 0.263995 25 8 0 1.174967 2.391423 -0.585061 26 8 0 0.501106 -1.988420 1.458221 27 16 0 1.931608 1.162260 -0.505351 28 16 0 1.561677 -1.351089 0.706455 29 8 0 3.341190 1.192311 -0.172936 30 8 0 2.932844 -1.437648 1.163580 31 9 0 1.910878 0.581090 -2.049544 32 9 0 1.578058 -2.175315 -0.725972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015013 0.2832993 0.2393983 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0891833400 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0180160138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0416608927 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000012 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2436 242. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-10 for 2052 2003. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 305. Iteration 2 A*A^-1 deviation from orthogonality is 6.39D-15 for 2028 1050. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 738. Iteration 2 A^-1*A deviation from orthogonality is 7.43D-16 for 2431 2326. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405901 A.U. after 8 cycles NFock= 8 Conv=0.28D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004302 0.000005225 -0.000008361 2 6 -0.000018430 0.000002055 0.000006195 3 1 -0.000004601 -0.000007982 -0.000008588 4 1 -0.000003753 0.000009938 0.000006937 5 1 -0.000012786 0.000006190 0.000004951 6 6 0.000004435 0.000014320 -0.000001019 7 1 -0.000001762 0.000010701 0.000003191 8 1 -0.000001386 0.000006432 0.000001676 9 1 -0.000005080 0.000005489 0.000004120 10 6 -0.000004762 -0.000020808 0.000020445 11 1 -0.000004189 0.000001044 -0.000001363 12 1 0.000007280 0.000023837 -0.000009947 13 1 -0.000002160 0.000004494 -0.000003726 14 6 0.000000055 0.000008876 0.000020211 15 1 0.000018103 -0.000005606 -0.000031436 16 1 0.000001659 0.000006866 0.000002537 17 6 0.000003334 -0.000012129 -0.000004451 18 1 0.000005399 0.000005965 -0.000001256 19 1 -0.000006112 0.000004849 0.000007182 20 6 0.000009978 0.000002577 0.000004499 21 1 0.000007350 -0.000000976 -0.000002022 22 1 0.000011643 0.000000326 -0.000002780 23 1 0.000009639 0.000004456 0.000000419 24 7 -0.000013989 -0.000001175 0.000008167 25 8 0.000017943 -0.000004258 -0.000010308 26 8 -0.000009222 -0.000006978 0.000006677 27 16 0.000001897 -0.000004100 -0.000010411 28 16 0.000003140 0.000006231 0.000015828 29 8 0.000009025 -0.000017344 0.000001720 30 8 -0.000007232 -0.000011194 -0.000002492 31 9 -0.000000034 -0.000012477 -0.000004088 32 9 -0.000011082 -0.000024845 -0.000012506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031436 RMS 0.000009582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014116 RMS 0.000003282 Search for a local minimum. Step number 42 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.79D-07 DEPred=-4.64D-08 R= 3.85D+00 Trust test= 3.85D+00 RLast= 1.54D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00009 0.00064 0.00092 0.00175 0.00229 Eigenvalues --- 0.00312 0.00407 0.00532 0.00652 0.00881 Eigenvalues --- 0.01253 0.01507 0.02058 0.02486 0.02590 Eigenvalues --- 0.03453 0.03695 0.03989 0.04138 0.04518 Eigenvalues --- 0.04812 0.04898 0.05289 0.05420 0.05497 Eigenvalues --- 0.05551 0.05636 0.06112 0.06142 0.06198 Eigenvalues --- 0.06543 0.06748 0.06946 0.07546 0.08250 Eigenvalues --- 0.08501 0.08875 0.09612 0.10750 0.10900 Eigenvalues --- 0.11102 0.11452 0.12272 0.12769 0.13203 Eigenvalues --- 0.13750 0.14426 0.14795 0.15785 0.15824 Eigenvalues --- 0.16018 0.16060 0.16091 0.16225 0.16449 Eigenvalues --- 0.16919 0.18489 0.19129 0.21275 0.23470 Eigenvalues --- 0.24831 0.25105 0.25291 0.26042 0.29462 Eigenvalues --- 0.29680 0.29948 0.32675 0.33709 0.34083 Eigenvalues --- 0.34266 0.34373 0.34538 0.34624 0.34648 Eigenvalues --- 0.34676 0.34698 0.34704 0.34721 0.34781 Eigenvalues --- 0.35100 0.35765 0.37407 0.40961 0.44396 Eigenvalues --- 0.48982 0.81257 0.91560 0.98898 1.01060 Eigenvalue 1 is 8.72D-05 Eigenvector: D45 D44 D42 D43 D66 1 0.47955 -0.43837 -0.43786 -0.43730 0.15082 R19 D47 R8 D49 D51 1 -0.10172 -0.09988 -0.09615 -0.09498 -0.09292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-6.74306620D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26923 0.31843 -0.90477 0.14891 0.16820 Iteration 1 RMS(Cart)= 0.00030953 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40518 0.00000 0.00000 0.00001 0.00001 3.40518 R2 3.40945 0.00000 -0.00005 0.00000 -0.00005 3.40940 R3 3.41115 0.00000 0.00003 -0.00001 0.00003 3.41118 R4 3.42391 0.00000 0.00001 0.00001 0.00002 3.42393 R5 2.06339 0.00001 0.00002 0.00000 0.00002 2.06341 R6 2.06286 0.00000 0.00001 0.00000 0.00000 2.06286 R7 2.06304 0.00000 0.00001 0.00000 0.00000 2.06304 R8 4.82574 0.00001 0.00075 0.00060 0.00136 4.82710 R9 2.06258 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06240 0.00000 0.00001 0.00000 0.00001 2.06240 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.05998 0.00000 0.00002 0.00000 0.00002 2.06000 R13 2.05519 0.00000 0.00001 -0.00001 0.00000 2.05520 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06368 R15 5.11649 0.00000 0.00018 0.00032 0.00049 5.11699 R16 2.06079 -0.00001 0.00000 0.00000 0.00000 2.06079 R17 2.06904 0.00000 0.00001 0.00000 0.00001 2.06905 R18 2.89741 -0.00001 -0.00003 -0.00001 -0.00004 2.89737 R19 4.58222 -0.00001 0.00063 0.00022 0.00086 4.58308 R20 4.86375 -0.00001 -0.00034 -0.00021 -0.00056 4.86319 R21 2.06773 0.00000 0.00001 0.00000 0.00001 2.06773 R22 2.06302 0.00000 0.00001 -0.00001 0.00001 2.06303 R23 2.88614 0.00000 -0.00002 0.00001 -0.00001 2.88613 R24 4.78623 0.00001 0.00061 0.00002 0.00063 4.78686 R25 2.06636 0.00000 0.00001 0.00000 0.00001 2.06636 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01481 0.00000 -0.00007 0.00002 -0.00005 3.01476 R29 3.01023 0.00000 0.00001 0.00000 0.00000 3.01024 R30 2.73175 0.00000 -0.00004 0.00000 -0.00004 2.73171 R31 2.73596 0.00000 0.00001 0.00000 0.00001 2.73597 R32 2.73738 0.00001 0.00001 0.00000 0.00001 2.73739 R33 3.11818 0.00000 0.00010 -0.00001 0.00009 3.11826 R34 2.73623 0.00000 0.00000 0.00000 0.00000 2.73623 R35 3.12318 0.00001 0.00000 0.00004 0.00003 3.12321 A1 1.90764 0.00000 -0.00001 -0.00002 -0.00003 1.90762 A2 1.89735 0.00001 0.00005 0.00005 0.00010 1.89745 A3 1.89864 0.00000 -0.00004 0.00001 -0.00003 1.89861 A4 1.88975 0.00000 0.00001 -0.00002 -0.00001 1.88973 A5 1.90934 0.00000 0.00002 -0.00002 0.00000 1.90934 A6 1.96059 0.00000 -0.00002 0.00000 -0.00002 1.96056 A7 1.90243 0.00000 0.00009 0.00001 0.00011 1.90254 A8 1.91456 0.00000 -0.00003 -0.00002 -0.00005 1.91451 A9 1.91170 0.00000 -0.00002 -0.00001 -0.00003 1.91167 A10 1.90948 0.00000 0.00002 -0.00001 0.00001 1.90949 A11 1.91402 0.00000 -0.00001 0.00002 0.00001 1.91402 A12 1.91159 0.00000 -0.00005 0.00001 -0.00004 1.91155 A13 2.58847 -0.00001 -0.00043 -0.00029 -0.00072 2.58775 A14 1.91402 0.00000 0.00002 0.00001 0.00003 1.91405 A15 1.91491 0.00000 -0.00001 0.00001 -0.00001 1.91490 A16 1.91009 0.00000 0.00001 -0.00001 0.00000 1.91009 A17 1.90931 0.00000 0.00000 0.00000 0.00001 1.90932 A18 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A19 1.90533 0.00000 -0.00002 -0.00001 -0.00003 1.90531 A20 1.92463 -0.00001 0.00002 -0.00004 -0.00002 1.92461 A21 1.91919 0.00001 0.00000 0.00007 0.00007 1.91926 A22 1.88939 0.00000 -0.00005 0.00002 -0.00003 1.88936 A23 1.91648 0.00000 -0.00003 -0.00001 -0.00004 1.91644 A24 1.90571 0.00000 0.00011 -0.00005 0.00006 1.90577 A25 1.90812 -0.00001 -0.00006 0.00001 -0.00005 1.90807 A26 2.98288 -0.00001 0.00003 -0.00035 -0.00031 2.98257 A27 1.85751 0.00000 -0.00002 0.00003 0.00001 1.85752 A28 1.84694 0.00000 -0.00004 -0.00002 -0.00006 1.84688 A29 1.99881 0.00000 0.00001 0.00002 0.00002 1.99883 A30 1.87636 0.00000 -0.00003 -0.00002 -0.00005 1.87631 A31 1.93514 0.00000 0.00011 0.00002 0.00013 1.93527 A32 1.94215 0.00000 -0.00003 -0.00003 -0.00006 1.94209 A33 2.24640 0.00000 -0.00019 -0.00020 -0.00039 2.24601 A34 2.63772 0.00000 0.00027 0.00016 0.00043 2.63815 A35 1.02482 0.00000 -0.00003 0.00002 -0.00002 1.02480 A36 1.91340 0.00000 -0.00005 0.00000 -0.00005 1.91335 A37 1.92165 0.00000 0.00001 0.00004 0.00005 1.92170 A38 1.93743 0.00000 0.00002 0.00000 0.00002 1.93745 A39 1.87135 0.00000 -0.00008 -0.00001 -0.00008 1.87127 A40 1.92021 0.00000 0.00002 -0.00001 0.00002 1.92023 A41 1.89860 0.00000 0.00007 -0.00002 0.00005 1.89865 A42 2.36475 0.00000 -0.00029 0.00032 0.00003 2.36479 A43 1.93301 0.00000 0.00001 -0.00001 0.00001 1.93301 A44 1.93360 0.00000 0.00002 -0.00001 0.00001 1.93361 A45 1.94489 0.00000 -0.00002 0.00001 0.00000 1.94489 A46 1.88174 0.00000 0.00001 0.00000 0.00000 1.88174 A47 1.88413 0.00000 -0.00002 0.00001 -0.00002 1.88411 A48 1.88421 0.00000 -0.00001 0.00000 -0.00001 1.88420 A49 2.40156 0.00001 0.00009 0.00012 0.00021 2.40177 A50 1.70779 0.00000 -0.00015 -0.00010 -0.00025 1.70753 A51 2.16358 -0.00001 0.00002 -0.00003 0.00000 2.16358 A52 2.00166 -0.00001 0.00001 -0.00004 -0.00003 2.00163 A53 1.16405 0.00000 0.00001 0.00002 0.00003 1.16408 A54 2.12456 0.00000 -0.00008 -0.00045 -0.00053 2.12403 A55 1.67182 0.00000 0.00022 0.00006 0.00028 1.67210 A56 1.88253 0.00000 0.00000 0.00002 0.00002 1.88256 A57 2.03524 -0.00001 0.00001 -0.00001 0.00000 2.03524 A58 1.77919 0.00000 0.00001 -0.00001 0.00001 1.77920 A59 2.09942 0.00001 0.00001 -0.00001 0.00000 2.09942 A60 1.81450 0.00000 -0.00001 0.00000 -0.00001 1.81450 A61 1.80728 0.00000 -0.00002 0.00000 -0.00002 1.80726 A62 1.87671 0.00000 -0.00003 0.00003 0.00000 1.87672 A63 2.04041 0.00000 0.00006 0.00000 0.00006 2.04047 A64 1.78519 0.00000 -0.00007 -0.00001 -0.00007 1.78512 A65 2.09838 0.00000 0.00002 -0.00001 0.00001 2.09839 A66 1.81086 0.00000 0.00001 -0.00003 -0.00002 1.81083 A67 1.80743 0.00000 -0.00002 0.00000 -0.00001 1.80741 A68 1.58805 0.00000 -0.00004 0.00001 -0.00003 1.58802 D1 -3.10214 0.00000 -0.00038 -0.00030 -0.00068 -3.10282 D2 -1.01178 0.00000 -0.00032 -0.00032 -0.00064 -1.01242 D3 1.08687 0.00000 -0.00042 -0.00032 -0.00074 1.08613 D4 1.12166 0.00000 -0.00041 -0.00029 -0.00071 1.12095 D5 -3.07117 0.00000 -0.00035 -0.00031 -0.00066 -3.07183 D6 -0.97252 0.00000 -0.00045 -0.00032 -0.00076 -0.97328 D7 -1.01834 0.00000 -0.00039 -0.00033 -0.00072 -1.01906 D8 1.07202 0.00000 -0.00033 -0.00035 -0.00068 1.07134 D9 -3.11251 0.00000 -0.00042 -0.00035 -0.00077 -3.11329 D10 1.15268 0.00000 0.00000 -0.00028 -0.00028 1.15240 D11 -3.03301 0.00000 0.00001 -0.00026 -0.00026 -3.03326 D12 -0.94282 0.00000 -0.00002 -0.00028 -0.00030 -0.94312 D13 -3.06636 0.00000 0.00006 -0.00024 -0.00018 -3.06655 D14 -0.96886 0.00000 0.00006 -0.00023 -0.00016 -0.96902 D15 1.12133 0.00000 0.00004 -0.00024 -0.00020 1.12112 D16 -0.92450 0.00000 0.00004 -0.00026 -0.00022 -0.92472 D17 1.17301 0.00000 0.00005 -0.00025 -0.00020 1.17281 D18 -3.01999 0.00000 0.00003 -0.00027 -0.00024 -3.02023 D19 -2.98719 0.00000 -0.00033 -0.00008 -0.00041 -2.98760 D20 -0.87134 0.00000 -0.00035 -0.00008 -0.00043 -0.87177 D21 1.21220 0.00000 -0.00045 -0.00001 -0.00046 1.21174 D22 1.22531 0.00000 -0.00035 -0.00007 -0.00043 1.22488 D23 -2.94203 0.00000 -0.00037 -0.00007 -0.00044 -2.94247 D24 -0.85849 0.00000 -0.00047 0.00000 -0.00048 -0.85896 D25 -0.88507 0.00000 -0.00036 -0.00004 -0.00040 -0.88548 D26 1.23077 0.00000 -0.00038 -0.00004 -0.00042 1.23035 D27 -2.96887 0.00000 -0.00048 0.00003 -0.00045 -2.96932 D28 0.97090 0.00000 -0.00015 -0.00014 -0.00029 0.97061 D29 -1.02184 0.00000 -0.00009 -0.00012 -0.00021 -1.02205 D30 3.11553 0.00000 -0.00003 -0.00008 -0.00011 3.11542 D31 3.05364 0.00000 -0.00017 -0.00017 -0.00035 3.05330 D32 1.06090 0.00000 -0.00011 -0.00015 -0.00027 1.06064 D33 -1.08492 0.00000 -0.00005 -0.00012 -0.00016 -1.08508 D34 -1.13047 0.00000 -0.00017 -0.00021 -0.00038 -1.13085 D35 -3.12321 0.00000 -0.00011 -0.00019 -0.00030 -3.12351 D36 1.01416 0.00000 -0.00004 -0.00015 -0.00020 1.01396 D37 0.48281 0.00000 0.00082 0.00104 0.00186 0.48467 D38 -1.61070 0.00000 0.00078 0.00107 0.00185 -1.60885 D39 2.57555 0.00000 0.00085 0.00105 0.00189 2.57744 D40 0.05282 0.00000 -0.00061 -0.00093 -0.00153 0.05128 D41 -1.38031 0.00000 -0.00093 -0.00125 -0.00219 -1.38250 D42 -0.14943 0.00000 0.00284 0.00194 0.00478 -0.14464 D43 1.97130 0.00000 0.00286 0.00192 0.00478 1.97608 D44 -2.22150 0.00000 0.00294 0.00186 0.00480 -2.21670 D45 -0.71978 -0.00001 -0.00282 -0.00224 -0.00507 -0.72485 D46 1.23090 0.00000 0.00024 -0.00006 0.00018 1.23109 D47 -0.41532 0.00000 0.00042 0.00013 0.00055 -0.41477 D48 -3.07970 0.00000 0.00017 -0.00008 0.00010 -3.07960 D49 1.55726 0.00000 0.00035 0.00011 0.00046 1.55772 D50 -0.95320 0.00000 0.00018 -0.00011 0.00007 -0.95313 D51 -2.59942 0.00000 0.00036 0.00007 0.00043 -2.59899 D52 1.18348 0.00000 0.00013 0.00001 0.00014 1.18362 D53 -0.87123 0.00000 0.00024 0.00000 0.00024 -0.87099 D54 -2.97466 0.00000 0.00014 0.00000 0.00013 -2.97452 D55 -2.99759 0.00000 0.00019 0.00007 0.00026 -2.99733 D56 1.23088 0.00000 0.00030 0.00006 0.00036 1.23125 D57 -0.87254 0.00000 0.00020 0.00006 0.00026 -0.87229 D58 -0.91007 0.00000 0.00020 0.00004 0.00024 -0.90983 D59 -2.96478 0.00000 0.00032 0.00003 0.00034 -2.96444 D60 1.21498 0.00000 0.00021 0.00002 0.00024 1.21521 D61 0.72220 0.00000 0.00004 -0.00005 -0.00002 0.72218 D62 -2.57889 0.00000 -0.00026 -0.00014 -0.00040 -2.57929 D63 -3.01782 0.00000 0.00034 0.00014 0.00049 -3.01733 D64 -0.03572 0.00000 0.00005 0.00005 0.00010 -0.03562 D65 -0.09532 0.00000 -0.00027 0.00011 -0.00016 -0.09549 D66 2.03629 0.00001 -0.00046 -0.00042 -0.00087 2.03542 D67 -2.09248 0.00000 0.00014 0.00047 0.00060 -2.09187 D68 0.03914 0.00000 -0.00005 -0.00006 -0.00011 0.03903 D69 -1.55480 0.00000 -0.00021 0.00016 -0.00004 -1.55485 D70 2.64784 0.00000 -0.00011 0.00015 0.00004 2.64788 D71 0.57184 0.00000 -0.00014 0.00017 0.00004 0.57188 D72 1.04811 0.00000 -0.00005 0.00005 0.00001 1.04812 D73 3.13538 0.00000 -0.00001 0.00004 0.00003 3.13541 D74 -1.04960 0.00000 -0.00001 0.00004 0.00003 -1.04957 D75 -3.11401 0.00000 -0.00008 0.00004 -0.00004 -3.11404 D76 -1.02674 0.00000 -0.00004 0.00003 -0.00002 -1.02676 D77 1.07147 0.00000 -0.00005 0.00003 -0.00002 1.07145 D78 -1.06890 0.00000 -0.00012 0.00002 -0.00010 -1.06900 D79 1.01837 0.00000 -0.00008 0.00001 -0.00008 1.01829 D80 3.11658 0.00000 -0.00009 0.00001 -0.00008 3.11650 D81 1.25841 0.00000 -0.00006 -0.00047 -0.00053 1.25788 D82 -0.06788 0.00000 -0.00037 -0.00009 -0.00047 -0.06834 D83 2.35722 0.00000 -0.00036 -0.00008 -0.00044 2.35678 D84 -1.97209 0.00000 -0.00037 -0.00010 -0.00047 -1.97256 D85 -3.01861 0.00000 -0.00001 0.00001 0.00000 -3.01861 D86 -0.59352 0.00000 0.00001 0.00002 0.00003 -0.59349 D87 1.36036 0.00000 -0.00001 0.00001 0.00000 1.36036 D88 0.05693 0.00000 -0.00008 -0.00009 -0.00017 0.05677 D89 -2.36545 0.00000 -0.00014 -0.00011 -0.00025 -2.36571 D90 1.95763 0.00000 -0.00011 -0.00011 -0.00022 1.95741 D91 3.06904 0.00000 -0.00031 -0.00014 -0.00045 3.06859 D92 0.64665 0.00000 -0.00037 -0.00016 -0.00054 0.64612 D93 -1.31345 0.00000 -0.00034 -0.00016 -0.00050 -1.31395 D94 -0.25404 0.00000 0.00022 0.00029 0.00051 -0.25353 D95 -2.64787 0.00001 0.00020 0.00028 0.00048 -2.64739 D96 1.62576 0.00000 0.00023 0.00029 0.00052 1.62628 D97 1.10058 0.00000 0.00022 0.00021 0.00043 1.10101 D98 -2.78867 0.00000 0.00030 0.00024 0.00054 -2.78812 D99 -0.78227 0.00000 0.00030 0.00022 0.00052 -0.78175 D100 -0.05341 0.00000 0.00006 0.00008 0.00014 -0.05327 D101 2.34053 0.00000 0.00015 0.00010 0.00025 2.34078 D102 -1.93625 0.00000 0.00014 0.00008 0.00022 -1.93603 D103 -0.58822 0.00000 0.00007 0.00035 0.00042 -0.58780 D104 1.36226 0.00000 0.00002 0.00038 0.00039 1.36265 D105 -2.71635 0.00000 0.00004 0.00035 0.00039 -2.71596 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001476 0.000006 NO RMS Displacement 0.000310 0.000004 NO Predicted change in Energy=-3.643498D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160690 -0.597422 -0.028337 2 6 0 0.104194 -2.343277 0.414162 3 1 0 1.082586 -2.646022 0.792792 4 1 0 -0.649254 -2.502481 1.187855 5 1 0 -0.147730 -2.935359 -0.467776 6 6 0 -1.470243 -0.072513 -0.593657 7 1 0 -2.179353 -0.121112 0.234655 8 1 0 -1.418516 0.951766 -0.966860 9 1 0 -1.805181 -0.730443 -1.397764 10 6 0 1.327622 -0.382132 -1.388622 11 1 0 1.499987 0.678150 -1.574157 12 1 0 2.268955 -0.872494 -1.151494 13 1 0 0.898014 -0.837937 -2.283195 14 6 0 0.626927 0.360977 1.436908 15 1 0 1.571230 -0.054928 1.789840 16 1 0 -0.133503 0.139429 2.192853 17 6 0 0.750066 1.870366 1.197424 18 1 0 -0.238003 2.291008 0.987547 19 1 0 1.375121 2.061838 0.323085 20 6 0 1.369177 2.567908 2.406846 21 1 0 2.369379 2.175663 2.610370 22 1 0 1.461059 3.642878 2.229822 23 1 0 0.761268 2.424680 3.305764 24 7 0 3.768225 0.096245 0.773839 25 8 0 3.851851 2.398273 -0.088254 26 8 0 3.258260 -1.990867 1.959892 27 16 0 4.652927 1.201695 0.038716 28 16 0 4.327046 -1.316160 1.253753 29 8 0 6.042412 1.291707 0.438172 30 8 0 5.677115 -1.343529 1.776364 31 9 0 4.730508 0.609403 -1.499480 32 9 0 4.445311 -2.149171 -0.168789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801945 0.000000 3 H 2.391842 1.091909 0.000000 4 H 2.400913 1.091619 1.782120 0.000000 5 H 2.398787 1.091715 1.785056 1.783263 0.000000 6 C 1.804178 2.941245 3.880995 3.122907 3.156069 7 H 2.402465 3.191368 4.162564 2.986756 3.541312 8 H 2.403060 3.883706 4.721860 4.143232 4.119917 9 H 2.399516 3.087074 4.099656 3.340915 2.910957 10 C 1.805119 2.931364 3.153381 3.878421 3.089270 11 H 2.410468 3.876941 4.102047 4.729097 4.122681 12 H 2.404564 3.049700 2.886714 4.079872 3.250115 13 H 2.384509 3.189347 3.572805 4.148847 2.964541 14 C 1.811863 2.938070 3.108787 3.144846 3.885067 15 H 2.364252 3.046511 2.818980 3.359085 4.043333 16 H 2.358640 3.063343 3.346309 2.873274 4.066137 17 C 2.817770 4.334217 4.546653 4.591293 5.164679 18 H 3.087718 4.682144 5.114309 4.815266 5.425958 19 H 2.944487 4.585694 4.740269 5.067438 5.283608 20 C 4.172513 5.448919 5.465563 5.591855 6.391432 21 H 4.419398 5.511371 5.311127 5.746366 6.475597 22 H 4.976985 6.400918 6.462086 6.580619 7.289611 23 H 4.539826 5.614849 5.668359 5.545450 6.617847 24 N 3.760182 4.416533 3.838365 5.141878 5.105579 25 O 4.754203 6.064623 5.821510 6.775381 6.677448 26 O 3.935693 3.530100 2.554390 4.015776 4.287937 27 S 4.839577 5.779166 5.302913 6.569213 6.357519 28 S 4.418015 4.426326 3.536600 5.116176 5.060542 29 O 6.195247 6.962479 6.342818 7.728925 7.550277 30 O 5.851886 5.823448 4.875818 6.458519 6.441965 31 F 4.950144 5.812326 5.399967 6.771073 6.117757 32 F 4.559126 4.384382 3.532622 5.283929 4.669423 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091376 1.781453 0.000000 9 H 1.091624 1.782156 1.779049 0.000000 10 C 2.925043 3.873246 3.081953 3.152120 0.000000 11 H 3.216696 4.177099 2.993548 3.597135 1.090106 12 H 3.864291 4.719473 4.118185 4.084043 1.087563 13 H 3.008164 4.040247 3.209686 2.846543 1.092055 14 C 2.951141 3.090798 3.211069 3.891236 3.004464 15 H 3.864185 4.060770 4.189439 4.692259 3.204532 16 H 3.097811 2.843928 3.506413 4.055086 3.903060 17 C 3.451451 3.670749 3.198545 4.475320 3.477779 18 H 3.099170 3.186535 2.647052 4.156311 3.904233 19 H 3.673141 4.172215 3.271181 4.568641 2.984156 20 C 4.902769 4.953919 4.665301 5.952372 4.807290 21 H 5.482954 5.622291 5.351882 6.475920 4.859990 22 H 5.510780 5.603652 5.074723 6.553903 5.414023 23 H 5.140145 4.955806 5.017593 6.218089 5.498746 24 N 5.416647 5.975922 5.537529 6.038388 3.295698 25 O 5.889389 6.544234 5.535440 6.595885 3.974084 26 O 5.706087 6.003338 6.252775 6.204914 4.186638 27 S 6.286231 6.961915 6.159225 6.892299 3.950121 28 S 6.210324 6.693275 6.563999 6.706550 4.105009 29 O 7.704917 8.344753 7.599679 8.309300 5.326177 30 O 7.636571 8.099091 7.946171 8.150811 5.464386 31 F 6.303557 7.161498 6.181536 6.672388 3.546134 32 F 6.283852 6.939882 6.681107 6.526241 3.785552 11 12 13 14 15 11 H 0.000000 12 H 1.781700 0.000000 13 H 1.778659 1.778038 0.000000 14 C 3.151086 3.304169 3.917915 0.000000 15 H 3.443683 3.131562 4.201897 1.090525 0.000000 16 H 4.141120 4.240336 4.696199 1.094893 1.762472 17 C 3.108925 3.917617 4.412652 1.533222 2.175321 18 H 3.490593 4.568160 4.666754 2.162186 3.069270 19 H 2.351533 3.403473 3.927980 2.166408 2.582736 20 C 4.408704 5.030681 5.815347 2.522352 2.701997 21 H 4.528647 4.842827 5.932426 2.776010 2.507159 22 H 4.823005 5.698647 6.384517 3.477838 3.725518 23 H 5.235427 5.745575 6.473008 2.787389 3.017038 24 N 3.316113 2.625486 4.296076 3.221412 2.425262 25 O 3.270779 3.786022 4.900610 4.108141 3.840138 26 O 4.764943 3.451117 4.990371 3.567716 2.573490 27 S 3.580012 3.376712 4.863203 4.344010 3.760637 28 S 4.468401 3.196528 4.949440 4.066597 3.077761 29 O 5.005951 4.631392 6.197262 5.584909 4.861265 30 O 5.723774 4.517720 6.290903 5.340878 4.303367 31 F 3.232116 2.894194 4.170973 5.052076 4.608904 32 F 4.317840 2.707793 4.332824 4.843466 4.059855 16 17 18 19 20 16 H 0.000000 17 C 2.183510 0.000000 18 H 2.468396 1.094198 0.000000 19 H 3.076952 1.091707 1.759602 0.000000 20 C 2.863801 1.527274 2.161970 2.144341 0.000000 21 H 3.253458 2.170668 3.073321 2.496633 1.093473 22 H 3.849435 2.170981 2.501522 2.478451 1.093315 23 H 2.694728 2.180020 2.527952 3.066731 1.094588 24 N 4.151981 3.526501 4.573021 3.129485 3.811988 25 O 5.117507 3.398930 4.230338 2.533097 3.523913 26 O 4.012042 4.667067 5.612822 4.759177 4.954880 27 S 5.355243 4.125779 5.099812 3.400694 4.272890 28 S 4.785096 4.790814 5.824277 4.581579 5.016432 29 O 6.522927 5.377754 6.383105 4.731802 5.229100 30 O 6.011315 5.911016 6.987183 5.675887 5.852792 31 F 6.124770 4.970638 5.805102 4.085332 5.513045 32 F 5.637426 5.628325 6.556351 5.234558 6.192522 21 22 23 24 25 21 H 0.000000 22 H 1.767082 0.000000 23 H 1.769634 1.769566 0.000000 24 N 3.107023 4.474539 4.568812 0.000000 25 O 3.087045 3.555053 4.590399 2.459579 0.000000 26 O 4.309664 5.919617 5.248180 2.454144 4.879734 27 S 3.574438 4.576935 5.226309 1.595344 1.445559 28 S 4.226783 5.810219 5.560522 1.592949 3.977914 29 O 4.357865 5.452229 6.115325 2.591086 2.510014 30 O 4.901163 6.545610 6.379970 2.592657 4.561740 31 F 4.991890 5.813688 6.491569 2.521369 2.442059 32 F 5.544132 6.943120 6.823841 2.527625 4.586712 26 27 28 29 30 26 O 0.000000 27 S 3.978500 0.000000 28 S 1.447814 2.814623 0.000000 29 O 4.565351 1.448564 3.226240 0.000000 30 O 2.510695 3.247545 1.447950 2.978031 0.000000 31 F 4.571234 1.650114 3.383913 2.437443 3.929525 32 F 2.442423 3.363698 1.652731 3.841715 2.439266 31 32 31 F 0.000000 32 F 3.076005 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628351 -0.452741 -0.368749 2 6 0 -2.735015 -2.198731 0.063859 3 1 0 -1.752856 -2.544229 0.392889 4 1 0 -3.456521 -2.334128 0.871775 5 1 0 -3.052795 -2.772264 -0.809019 6 6 0 -4.261590 0.142833 -0.851327 7 1 0 -4.931713 0.115664 0.009776 8 1 0 -4.185894 1.167446 -1.219486 9 1 0 -4.661195 -0.493819 -1.642929 10 6 0 -1.519910 -0.272857 -1.782062 11 1 0 -1.313376 0.781173 -1.968328 12 1 0 -0.589171 -0.803053 -1.593883 13 1 0 -2.010050 -0.702919 -2.658071 14 6 0 -2.053830 0.472932 1.078975 15 1 0 -1.111550 0.015981 1.383193 16 1 0 -2.785703 0.275683 1.869067 17 6 0 -1.880631 1.978155 0.844299 18 1 0 -2.859563 2.440344 0.685104 19 1 0 -1.290751 2.151890 -0.057744 20 6 0 -1.176431 2.639271 2.027343 21 1 0 -0.184532 2.205020 2.179806 22 1 0 -1.049213 3.711162 1.853551 23 1 0 -1.746051 2.512825 2.953447 24 7 0 1.038741 0.087000 0.263773 25 8 0 1.175187 2.391307 -0.585390 26 8 0 0.501069 -1.988174 1.458505 27 16 0 1.931793 1.162166 -0.505381 28 16 0 1.561604 -1.351097 0.706465 29 8 0 3.341293 1.192241 -0.172603 30 8 0 2.932849 -1.437798 1.163337 31 9 0 1.911505 0.580893 -2.049592 32 9 0 1.577598 -2.175558 -0.725850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015106 0.2832736 0.2393914 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0659174690 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.9947526553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0183976782 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000001 0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2432 740. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-10 for 2031 2002. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 747. Iteration 2 A*A^-1 deviation from orthogonality is 6.15D-15 for 1154 121. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 734. Iteration 2 A^-1*A deviation from orthogonality is 4.08D-16 for 2430 436. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405915 A.U. after 8 cycles NFock= 8 Conv=0.20D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000015411 0.000006860 -0.000001117 2 6 -0.000014534 -0.000003426 -0.000000568 3 1 -0.000009799 -0.000001353 -0.000007782 4 1 -0.000002364 0.000010155 0.000006494 5 1 -0.000010264 0.000006636 0.000005155 6 6 -0.000003318 0.000018406 -0.000007122 7 1 -0.000001128 0.000010939 0.000003897 8 1 -0.000001913 0.000004610 0.000002927 9 1 -0.000004956 0.000005359 0.000004776 10 6 -0.000005672 -0.000026038 0.000021990 11 1 -0.000006825 -0.000004214 -0.000002934 12 1 0.000004426 0.000021935 -0.000002418 13 1 -0.000003342 0.000010050 -0.000007189 14 6 -0.000013208 -0.000004446 0.000024860 15 1 0.000023152 0.000001562 -0.000035701 16 1 0.000004734 0.000006174 0.000002409 17 6 0.000001798 -0.000004029 -0.000015159 18 1 0.000005897 0.000007320 0.000001979 19 1 0.000001339 0.000002790 0.000012761 20 6 0.000012266 0.000002846 0.000006963 21 1 0.000006947 0.000000248 -0.000004154 22 1 0.000011945 -0.000000592 -0.000003628 23 1 0.000009510 0.000004740 -0.000000994 24 7 -0.000017799 -0.000005191 0.000024598 25 8 -0.000000165 0.000013384 -0.000008524 26 8 -0.000004193 -0.000003132 0.000005081 27 16 0.000030403 -0.000018702 -0.000032275 28 16 -0.000005478 -0.000008891 0.000002402 29 8 0.000004533 -0.000014716 0.000000840 30 8 -0.000014328 -0.000006566 -0.000001167 31 9 -0.000003732 -0.000008244 0.000009935 32 9 -0.000009341 -0.000024475 -0.000006334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035701 RMS 0.000011367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022247 RMS 0.000003917 Search for a local minimum. Step number 43 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -1.39D-07 DEPred=-3.64D-08 R= 3.81D+00 Trust test= 3.81D+00 RLast= 1.15D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00009 0.00051 0.00083 0.00175 0.00228 Eigenvalues --- 0.00287 0.00389 0.00499 0.00578 0.00893 Eigenvalues --- 0.01218 0.01588 0.01958 0.02382 0.02604 Eigenvalues --- 0.03322 0.03672 0.03947 0.04076 0.04520 Eigenvalues --- 0.04735 0.04874 0.05264 0.05445 0.05495 Eigenvalues --- 0.05579 0.05623 0.06095 0.06141 0.06263 Eigenvalues --- 0.06539 0.06755 0.06919 0.07454 0.08243 Eigenvalues --- 0.08682 0.08873 0.09586 0.10745 0.10890 Eigenvalues --- 0.11063 0.11420 0.12260 0.12831 0.13281 Eigenvalues --- 0.13754 0.14493 0.14739 0.15728 0.15809 Eigenvalues --- 0.15992 0.16054 0.16061 0.16208 0.16474 Eigenvalues --- 0.17013 0.18437 0.19258 0.21274 0.23386 Eigenvalues --- 0.24859 0.25037 0.25207 0.26406 0.29470 Eigenvalues --- 0.29591 0.29951 0.32592 0.33731 0.34087 Eigenvalues --- 0.34263 0.34373 0.34538 0.34622 0.34649 Eigenvalues --- 0.34676 0.34696 0.34702 0.34719 0.34780 Eigenvalues --- 0.35037 0.35797 0.37711 0.41162 0.44730 Eigenvalues --- 0.51278 0.81345 0.94604 0.99478 1.01223 Eigenvalue 1 is 9.43D-05 Eigenvector: D45 D42 D44 D43 D66 1 0.48328 -0.45285 -0.45231 -0.45189 0.12150 D41 R19 D47 D49 D51 1 0.10385 -0.08238 -0.08214 -0.07772 -0.07602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-7.01116671D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.78053 -0.30030 -0.96825 0.41502 0.07300 Iteration 1 RMS(Cart)= 0.00033400 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40518 0.00000 0.00000 0.00001 0.00001 3.40519 R2 3.40940 0.00001 -0.00004 0.00001 -0.00003 3.40937 R3 3.41118 -0.00001 0.00002 -0.00002 0.00000 3.41118 R4 3.42393 0.00000 0.00002 0.00001 0.00003 3.42395 R5 2.06341 0.00000 0.00001 0.00000 0.00001 2.06342 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06304 0.00000 0.00000 0.00000 -0.00001 2.06304 R8 4.82710 0.00000 0.00057 0.00016 0.00073 4.82783 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06258 R10 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R11 2.06287 0.00000 0.00000 0.00000 0.00001 2.06288 R12 2.06000 0.00000 0.00001 0.00000 0.00001 2.06002 R13 2.05520 0.00000 0.00001 0.00000 0.00000 2.05520 R14 2.06368 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11699 0.00000 0.00063 0.00008 0.00071 5.11770 R16 2.06079 -0.00001 0.00000 0.00000 0.00000 2.06079 R17 2.06905 0.00000 0.00001 0.00000 0.00000 2.06905 R18 2.89737 0.00000 -0.00004 0.00000 -0.00004 2.89733 R19 4.58308 -0.00001 0.00004 0.00000 0.00004 4.58313 R20 4.86319 -0.00001 -0.00003 -0.00041 -0.00043 4.86276 R21 2.06773 0.00000 0.00001 0.00000 0.00001 2.06774 R22 2.06303 -0.00001 0.00001 -0.00001 0.00000 2.06303 R23 2.88613 0.00000 0.00000 0.00001 0.00001 2.88614 R24 4.78686 0.00001 0.00120 0.00010 0.00130 4.78815 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01476 0.00002 -0.00002 0.00000 -0.00003 3.01474 R29 3.01024 0.00000 0.00002 -0.00001 0.00001 3.01025 R30 2.73171 0.00002 -0.00004 0.00001 -0.00003 2.73168 R31 2.73597 -0.00001 0.00001 0.00000 0.00001 2.73598 R32 2.73739 0.00000 0.00001 0.00000 0.00001 2.73740 R33 3.11826 -0.00001 0.00008 -0.00002 0.00006 3.11832 R34 2.73623 -0.00001 0.00000 0.00000 0.00000 2.73623 R35 3.12321 0.00001 0.00005 0.00000 0.00005 3.12326 A1 1.90762 0.00000 -0.00004 -0.00003 -0.00006 1.90756 A2 1.89745 0.00000 0.00011 0.00002 0.00012 1.89757 A3 1.89861 0.00000 -0.00005 0.00002 -0.00003 1.89858 A4 1.88973 0.00000 0.00001 0.00001 0.00002 1.88976 A5 1.90934 0.00000 0.00003 0.00002 0.00005 1.90939 A6 1.96056 0.00000 -0.00006 -0.00005 -0.00011 1.96045 A7 1.90254 0.00000 0.00005 0.00000 0.00005 1.90259 A8 1.91451 0.00000 -0.00005 -0.00001 -0.00006 1.91445 A9 1.91167 0.00000 0.00000 -0.00001 -0.00001 1.91166 A10 1.90949 0.00000 0.00001 -0.00001 0.00000 1.90948 A11 1.91402 0.00000 0.00002 0.00002 0.00004 1.91406 A12 1.91155 0.00000 -0.00002 0.00002 -0.00001 1.91154 A13 2.58775 -0.00001 -0.00048 -0.00022 -0.00071 2.58705 A14 1.91405 0.00000 0.00000 -0.00001 -0.00001 1.91404 A15 1.91490 0.00001 0.00002 0.00002 0.00005 1.91495 A16 1.91009 0.00000 -0.00001 -0.00001 -0.00002 1.91007 A17 1.90932 0.00000 0.00000 0.00000 0.00001 1.90932 A18 1.91011 0.00000 -0.00002 0.00000 -0.00002 1.91009 A19 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A20 1.92461 -0.00001 -0.00005 -0.00002 -0.00007 1.92454 A21 1.91926 0.00000 0.00008 0.00003 0.00011 1.91938 A22 1.88936 0.00001 0.00000 0.00003 0.00003 1.88940 A23 1.91644 0.00000 -0.00002 0.00000 -0.00002 1.91641 A24 1.90577 -0.00001 0.00003 -0.00005 -0.00002 1.90576 A25 1.90807 0.00000 -0.00005 0.00001 -0.00004 1.90803 A26 2.98257 -0.00001 -0.00015 -0.00018 -0.00032 2.98225 A27 1.85752 0.00000 -0.00003 -0.00002 -0.00004 1.85747 A28 1.84688 0.00000 -0.00004 0.00003 -0.00001 1.84687 A29 1.99883 0.00000 0.00002 0.00000 0.00002 1.99886 A30 1.87631 0.00000 -0.00002 0.00001 -0.00001 1.87630 A31 1.93527 0.00000 0.00011 -0.00003 0.00008 1.93535 A32 1.94209 0.00000 -0.00005 0.00000 -0.00005 1.94205 A33 2.24601 0.00000 0.00010 -0.00001 0.00009 2.24610 A34 2.63815 0.00000 0.00010 0.00011 0.00021 2.63836 A35 1.02480 0.00000 0.00001 0.00005 0.00006 1.02486 A36 1.91335 0.00000 -0.00005 0.00001 -0.00003 1.91332 A37 1.92170 0.00000 0.00006 0.00000 0.00007 1.92176 A38 1.93745 0.00000 0.00001 0.00000 0.00002 1.93746 A39 1.87127 0.00000 -0.00008 0.00001 -0.00006 1.87121 A40 1.92023 0.00000 0.00000 0.00002 0.00002 1.92025 A41 1.89865 -0.00001 0.00004 -0.00005 -0.00001 1.89864 A42 2.36479 0.00000 -0.00033 -0.00007 -0.00040 2.36439 A43 1.93301 0.00000 0.00000 -0.00001 0.00000 1.93301 A44 1.93361 0.00000 0.00001 -0.00002 -0.00001 1.93361 A45 1.94489 0.00000 0.00000 0.00002 0.00001 1.94490 A46 1.88174 0.00000 0.00001 -0.00001 0.00000 1.88175 A47 1.88411 0.00000 -0.00001 0.00001 -0.00001 1.88410 A48 1.88420 0.00000 0.00000 0.00001 0.00000 1.88420 A49 2.40177 0.00001 0.00004 0.00010 0.00014 2.40191 A50 1.70753 0.00000 -0.00003 -0.00009 -0.00012 1.70741 A51 2.16358 0.00000 -0.00004 0.00002 -0.00002 2.16356 A52 2.00163 -0.00001 0.00004 -0.00005 -0.00001 2.00162 A53 1.16408 0.00000 0.00008 0.00008 0.00016 1.16424 A54 2.12403 0.00000 -0.00015 -0.00025 -0.00040 2.12363 A55 1.67210 0.00000 0.00000 0.00006 0.00006 1.67216 A56 1.88256 0.00000 0.00002 -0.00003 0.00000 1.88255 A57 2.03524 0.00000 0.00002 -0.00002 0.00000 2.03524 A58 1.77920 -0.00001 -0.00001 0.00000 0.00000 1.77919 A59 2.09942 0.00000 0.00000 0.00002 0.00002 2.09945 A60 1.81450 0.00000 -0.00002 0.00002 0.00000 1.81450 A61 1.80726 0.00000 -0.00003 0.00001 -0.00002 1.80724 A62 1.87672 0.00000 0.00002 -0.00001 0.00001 1.87673 A63 2.04047 0.00000 0.00005 -0.00001 0.00003 2.04050 A64 1.78512 0.00000 -0.00007 0.00002 -0.00005 1.78507 A65 2.09839 0.00000 0.00000 0.00001 0.00000 2.09840 A66 1.81083 0.00000 -0.00002 -0.00001 -0.00003 1.81081 A67 1.80741 0.00000 0.00000 0.00001 0.00000 1.80742 A68 1.58802 0.00000 -0.00005 -0.00001 -0.00006 1.58795 D1 -3.10282 0.00000 -0.00072 -0.00023 -0.00095 -3.10377 D2 -1.01242 0.00000 -0.00072 -0.00025 -0.00096 -1.01338 D3 1.08613 0.00000 -0.00078 -0.00024 -0.00102 1.08511 D4 1.12095 0.00000 -0.00078 -0.00024 -0.00102 1.11993 D5 -3.07183 0.00000 -0.00078 -0.00025 -0.00103 -3.07286 D6 -0.97328 0.00000 -0.00084 -0.00025 -0.00109 -0.97437 D7 -1.01906 0.00000 -0.00074 -0.00020 -0.00094 -1.02000 D8 1.07134 0.00000 -0.00073 -0.00022 -0.00095 1.07039 D9 -3.11329 0.00000 -0.00080 -0.00022 -0.00101 -3.11430 D10 1.15240 0.00000 0.00003 -0.00008 -0.00005 1.15235 D11 -3.03326 0.00000 0.00005 -0.00007 -0.00002 -3.03329 D12 -0.94312 0.00000 0.00005 -0.00006 -0.00001 -0.94312 D13 -3.06655 0.00000 0.00014 -0.00007 0.00008 -3.06647 D14 -0.96902 0.00000 0.00016 -0.00006 0.00011 -0.96892 D15 1.12112 0.00000 0.00017 -0.00005 0.00012 1.12125 D16 -0.92472 0.00000 0.00010 -0.00011 -0.00001 -0.92473 D17 1.17281 0.00000 0.00012 -0.00010 0.00002 1.17282 D18 -3.02023 0.00000 0.00012 -0.00009 0.00003 -3.02020 D19 -2.98760 0.00000 -0.00023 -0.00017 -0.00041 -2.98801 D20 -0.87177 0.00000 -0.00024 -0.00017 -0.00041 -0.87218 D21 1.21174 0.00000 -0.00025 -0.00012 -0.00037 1.21137 D22 1.22488 0.00000 -0.00026 -0.00016 -0.00042 1.22446 D23 -2.94247 0.00000 -0.00027 -0.00015 -0.00042 -2.94289 D24 -0.85896 0.00000 -0.00027 -0.00010 -0.00038 -0.85934 D25 -0.88548 0.00000 -0.00027 -0.00016 -0.00043 -0.88591 D26 1.23035 0.00000 -0.00027 -0.00016 -0.00043 1.22993 D27 -2.96932 0.00001 -0.00028 -0.00011 -0.00039 -2.96971 D28 0.97061 0.00000 0.00003 -0.00009 -0.00006 0.97055 D29 -1.02205 0.00000 0.00008 -0.00010 -0.00002 -1.02208 D30 3.11542 0.00000 0.00016 -0.00013 0.00003 3.11545 D31 3.05330 0.00000 -0.00003 -0.00009 -0.00012 3.05318 D32 1.06064 0.00000 0.00002 -0.00011 -0.00008 1.06055 D33 -1.08508 0.00000 0.00010 -0.00013 -0.00003 -1.08511 D34 -1.13085 0.00000 -0.00003 -0.00009 -0.00012 -1.13097 D35 -3.12351 0.00000 0.00002 -0.00011 -0.00009 -3.12360 D36 1.01396 0.00000 0.00010 -0.00014 -0.00004 1.01393 D37 0.48467 0.00000 0.00178 0.00079 0.00257 0.48723 D38 -1.60885 0.00000 0.00181 0.00081 0.00262 -1.60623 D39 2.57744 0.00000 0.00182 0.00078 0.00260 2.58005 D40 0.05128 0.00000 -0.00154 -0.00076 -0.00230 0.04898 D41 -1.38250 0.00000 -0.00167 -0.00102 -0.00269 -1.38519 D42 -0.14464 0.00000 0.00237 0.00237 0.00474 -0.13990 D43 1.97608 0.00000 0.00235 0.00236 0.00471 1.98079 D44 -2.21670 -0.00001 0.00235 0.00231 0.00465 -2.21204 D45 -0.72485 -0.00001 -0.00231 -0.00252 -0.00482 -0.72967 D46 1.23109 0.00000 0.00012 0.00007 0.00019 1.23128 D47 -0.41477 -0.00001 -0.00019 -0.00011 -0.00030 -0.41508 D48 -3.07960 0.00000 0.00005 0.00010 0.00015 -3.07945 D49 1.55772 0.00000 -0.00025 -0.00008 -0.00034 1.55739 D50 -0.95313 0.00000 0.00004 0.00010 0.00014 -0.95299 D51 -2.59899 0.00000 -0.00026 -0.00009 -0.00035 -2.59934 D52 1.18362 0.00000 -0.00003 0.00017 0.00014 1.18375 D53 -0.87099 0.00000 0.00006 0.00014 0.00020 -0.87080 D54 -2.97452 0.00000 -0.00005 0.00020 0.00015 -2.97437 D55 -2.99733 0.00000 0.00003 0.00013 0.00016 -2.99717 D56 1.23125 0.00000 0.00012 0.00010 0.00022 1.23146 D57 -0.87229 0.00000 0.00001 0.00016 0.00017 -0.87212 D58 -0.90983 0.00000 0.00005 0.00012 0.00017 -0.90966 D59 -2.96444 0.00000 0.00013 0.00010 0.00023 -2.96421 D60 1.21521 0.00000 0.00003 0.00016 0.00018 1.21540 D61 0.72218 0.00000 0.00006 -0.00029 -0.00023 0.72196 D62 -2.57929 0.00000 -0.00016 -0.00008 -0.00024 -2.57953 D63 -3.01733 0.00000 0.00020 -0.00012 0.00008 -3.01726 D64 -0.03562 0.00000 -0.00002 0.00008 0.00006 -0.03556 D65 -0.09549 0.00000 0.00044 0.00029 0.00074 -0.09475 D66 2.03542 0.00001 0.00026 -0.00002 0.00024 2.03566 D67 -2.09187 0.00000 0.00020 0.00022 0.00043 -2.09145 D68 0.03903 0.00000 0.00002 -0.00009 -0.00007 0.03896 D69 -1.55485 0.00000 0.00028 -0.00012 0.00016 -1.55469 D70 2.64788 0.00000 0.00034 -0.00015 0.00020 2.64807 D71 0.57188 0.00000 0.00036 -0.00015 0.00022 0.57210 D72 1.04812 0.00000 0.00000 -0.00001 -0.00001 1.04811 D73 3.13541 0.00000 0.00002 -0.00004 -0.00001 3.13539 D74 -1.04957 0.00000 0.00002 -0.00003 -0.00001 -1.04958 D75 -3.11404 0.00000 -0.00005 0.00002 -0.00003 -3.11407 D76 -1.02676 0.00000 -0.00003 -0.00001 -0.00003 -1.02679 D77 1.07145 0.00000 -0.00003 0.00000 -0.00003 1.07142 D78 -1.06900 0.00000 -0.00011 0.00001 -0.00010 -1.06910 D79 1.01829 0.00000 -0.00009 -0.00001 -0.00010 1.01818 D80 3.11650 0.00000 -0.00010 0.00000 -0.00010 3.11640 D81 1.25788 0.00000 -0.00030 0.00008 -0.00022 1.25766 D82 -0.06834 0.00000 -0.00013 0.00027 0.00013 -0.06821 D83 2.35678 0.00000 -0.00008 0.00024 0.00016 2.35694 D84 -1.97256 0.00000 -0.00012 0.00025 0.00013 -1.97242 D85 -3.01861 0.00000 0.00012 0.00003 0.00015 -3.01846 D86 -0.59349 0.00000 0.00017 0.00000 0.00018 -0.59331 D87 1.36036 0.00000 0.00014 0.00001 0.00015 1.36051 D88 0.05677 0.00000 0.00003 -0.00013 -0.00010 0.05666 D89 -2.36571 0.00000 -0.00004 -0.00012 -0.00016 -2.36586 D90 1.95741 0.00000 -0.00001 -0.00013 -0.00015 1.95726 D91 3.06859 0.00000 -0.00014 0.00004 -0.00009 3.06850 D92 0.64612 0.00001 -0.00020 0.00005 -0.00015 0.64597 D93 -1.31395 0.00000 -0.00018 0.00004 -0.00014 -1.31409 D94 -0.25353 0.00000 0.00005 -0.00015 -0.00010 -0.25363 D95 -2.64739 0.00001 -0.00001 -0.00010 -0.00011 -2.64750 D96 1.62628 0.00000 0.00004 -0.00014 -0.00010 1.62618 D97 1.10101 0.00000 0.00010 0.00029 0.00039 1.10140 D98 -2.78812 0.00000 0.00019 0.00027 0.00046 -2.78767 D99 -0.78175 0.00000 0.00017 0.00028 0.00044 -0.78131 D100 -0.05327 0.00000 -0.00003 0.00012 0.00009 -0.05318 D101 2.34078 0.00000 0.00007 0.00010 0.00016 2.34095 D102 -1.93603 0.00000 0.00005 0.00010 0.00015 -1.93588 D103 -0.58780 0.00000 0.00007 0.00019 0.00026 -0.58754 D104 1.36265 0.00001 0.00006 0.00018 0.00024 1.36289 D105 -2.71596 0.00000 0.00005 0.00019 0.00024 -2.71573 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001967 0.000006 NO RMS Displacement 0.000334 0.000004 NO Predicted change in Energy=-3.708691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160616 -0.597426 -0.028442 2 6 0 0.104206 -2.343287 0.414067 3 1 0 1.082893 -2.646286 0.791751 4 1 0 -0.648530 -2.502294 1.188496 5 1 0 -0.148758 -2.935275 -0.467632 6 6 0 -1.470386 -0.072686 -0.593668 7 1 0 -2.179446 -0.121392 0.234682 8 1 0 -1.418832 0.951597 -0.966881 9 1 0 -1.805288 -0.730673 -1.397747 10 6 0 1.327516 -0.381860 -1.388710 11 1 0 1.499371 0.678492 -1.574366 12 1 0 2.269102 -0.871728 -1.151561 13 1 0 0.898164 -0.837968 -2.283254 14 6 0 0.626907 0.360957 1.436814 15 1 0 1.571210 -0.055000 1.789684 16 1 0 -0.133498 0.139380 2.192779 17 6 0 0.749954 1.870344 1.197406 18 1 0 -0.238186 2.290944 0.987760 19 1 0 1.374771 2.061962 0.322925 20 6 0 1.369308 2.567845 2.406732 21 1 0 2.369564 2.175610 2.610024 22 1 0 1.461128 3.642823 2.229730 23 1 0 0.761602 2.424568 3.305782 24 7 0 3.768324 0.096303 0.773905 25 8 0 3.852254 2.398290 -0.088189 26 8 0 3.258167 -1.990660 1.960176 27 16 0 4.653184 1.201637 0.038828 28 16 0 4.327035 -1.316082 1.254024 29 8 0 6.042673 1.291466 0.438339 30 8 0 5.677087 -1.343527 1.776673 31 9 0 4.730781 0.609308 -1.499387 32 9 0 4.445257 -2.149244 -0.168465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801951 0.000000 3 H 2.391890 1.091916 0.000000 4 H 2.400869 1.091620 1.782124 0.000000 5 H 2.398778 1.091711 1.785084 1.783256 0.000000 6 C 1.804162 2.941173 3.880983 3.123227 3.155472 7 H 2.402443 3.191249 4.162724 2.986999 3.540463 8 H 2.403081 3.883674 4.721882 4.143474 4.119479 9 H 2.399485 3.086967 4.099398 3.341464 2.910237 10 C 1.805119 2.931500 3.153074 3.878529 3.089935 11 H 2.410418 3.877048 4.101964 4.729089 4.123166 12 H 2.404652 3.050156 2.886626 4.080096 3.251466 13 H 2.384536 3.189341 3.572085 4.149131 2.965000 14 C 1.811878 2.938054 3.109267 3.144298 3.885063 15 H 2.364230 3.046421 2.819412 3.358262 4.043482 16 H 2.358646 3.063325 3.347002 2.872679 4.065898 17 C 2.817785 4.334201 4.547015 4.590839 5.164689 18 H 3.087782 4.682142 5.114676 4.814957 5.425821 19 H 2.944483 4.585724 4.740526 5.067089 5.283796 20 C 4.172524 5.448891 5.466018 5.591250 6.391465 21 H 4.419354 5.511307 5.311527 5.745643 6.475728 22 H 4.976986 6.400889 6.462487 6.580068 7.289641 23 H 4.539900 5.614858 5.668963 5.544849 6.617804 24 N 3.760397 4.416655 3.838444 5.141322 5.106409 25 O 4.754586 6.064873 5.821633 6.775154 6.678248 26 O 3.935801 3.530194 2.554776 4.014915 4.288786 27 S 4.839868 5.779315 5.302865 6.568791 6.358395 28 S 4.418171 4.426393 3.536608 5.115432 5.061483 29 O 6.195515 6.962572 6.342729 7.728360 7.551155 30 O 5.852057 5.823506 4.875846 6.457719 6.442906 31 F 4.950383 5.812428 5.399564 6.770802 6.118699 32 F 4.559156 4.384258 3.531935 5.283243 4.670366 6 7 8 9 10 6 C 0.000000 7 H 1.091468 0.000000 8 H 1.091376 1.781457 0.000000 9 H 1.091627 1.782146 1.779052 0.000000 10 C 2.925053 3.873245 3.081960 3.152176 0.000000 11 H 3.216441 4.176860 2.993248 3.596903 1.090114 12 H 3.864386 4.719561 4.118189 4.084257 1.087563 13 H 3.008386 4.040441 3.209961 2.846803 1.092056 14 C 2.951193 3.090857 3.211176 3.891268 3.004366 15 H 3.864192 4.060771 4.189539 4.692227 3.204436 16 H 3.097827 2.843951 3.506456 4.055091 3.902989 17 C 3.451554 3.670863 3.198729 4.475419 3.477642 18 H 3.099352 3.186689 2.647339 4.156516 3.904218 19 H 3.673117 4.172204 3.271198 4.568622 2.983990 20 C 4.902925 4.954135 4.665539 5.952508 4.807067 21 H 5.483037 5.622451 5.352047 6.475963 4.859670 22 H 5.510931 5.603866 5.074958 6.554047 5.413782 23 H 5.140405 4.956141 5.017927 6.218333 5.498596 24 N 5.416908 5.976130 5.537911 6.038635 3.295920 25 O 5.889969 6.544804 5.536188 6.596449 3.974279 26 O 5.706134 6.003261 6.252909 6.204982 4.186967 27 S 6.286657 6.962298 6.159818 6.892709 3.950366 28 S 6.210482 6.693328 6.564280 6.706712 4.105354 29 O 7.705324 8.345112 7.600278 8.309679 5.326428 30 O 7.636749 8.099165 7.946494 8.150980 5.464726 31 F 6.303960 7.161854 6.182108 6.672786 3.546389 32 F 6.283926 6.939842 6.681334 6.526316 3.785889 11 12 13 14 15 11 H 0.000000 12 H 1.781693 0.000000 13 H 1.778657 1.778016 0.000000 14 C 3.151068 3.303937 3.917895 0.000000 15 H 3.443836 3.131296 4.201767 1.090525 0.000000 16 H 4.141049 4.240216 4.696212 1.094895 1.762469 17 C 3.108835 3.917194 4.412698 1.533201 2.175363 18 H 3.490501 4.567897 4.667003 2.162148 3.069275 19 H 2.351432 3.403009 3.927966 2.166441 2.582924 20 C 4.408596 5.030083 5.815282 2.522351 2.702004 21 H 4.528545 4.842095 5.932187 2.776012 2.507179 22 H 4.822849 5.697992 6.384468 3.477828 3.725541 23 H 5.235354 5.745087 6.473030 2.787414 3.016998 24 N 3.316847 2.625294 4.296150 3.221489 2.425286 25 O 3.271466 3.785519 4.900850 4.108433 3.840339 26 O 4.765577 3.451546 4.990493 3.567568 2.573261 27 S 3.580868 3.376346 4.863356 4.344193 3.760744 28 S 4.469206 3.196776 4.949554 4.066549 3.077634 29 O 5.006827 4.631094 6.197382 5.585098 4.861388 30 O 5.724626 4.517910 6.291002 5.340889 4.303336 31 F 3.233020 2.893840 4.171092 5.052201 4.608924 32 F 4.318668 2.708169 4.332857 4.843328 4.059600 16 17 18 19 20 16 H 0.000000 17 C 2.183459 0.000000 18 H 2.468250 1.094202 0.000000 19 H 3.076938 1.091709 1.759565 0.000000 20 C 2.863851 1.527278 2.161988 2.144341 0.000000 21 H 3.253558 2.170671 3.073337 2.496667 1.093475 22 H 3.849456 2.170978 2.501546 2.478403 1.093316 23 H 2.694821 2.180035 2.527975 3.066740 1.094589 24 N 4.152020 3.526631 4.573216 3.129903 3.811813 25 O 5.117784 3.399374 4.230944 2.533782 3.523975 26 O 4.011803 4.666937 5.612683 4.759361 4.954510 27 S 5.355391 4.126096 5.100251 3.401303 4.272860 28 S 4.784975 4.790827 5.824326 4.581919 5.016151 29 O 6.523071 5.378118 6.383574 4.732472 5.229154 30 O 6.011244 5.911104 6.987290 5.676325 5.852586 31 F 6.124878 4.970903 5.805552 4.085808 5.512997 32 F 5.637222 5.628317 6.556430 5.234845 6.192256 21 22 23 24 25 21 H 0.000000 22 H 1.767086 0.000000 23 H 1.769633 1.769568 0.000000 24 N 3.106667 4.474414 4.568544 0.000000 25 O 3.086796 3.555150 4.590410 2.459552 0.000000 26 O 4.309260 5.919302 5.247641 2.454163 4.879716 27 S 3.574156 4.576971 5.226180 1.595330 1.445545 28 S 4.226386 5.810005 5.560079 1.592954 3.977878 29 O 4.357712 5.452386 6.115215 2.591078 2.510025 30 O 4.900868 6.545476 6.379554 2.592688 4.561680 31 F 4.991584 5.813704 6.491471 2.521379 2.442079 32 F 5.543723 6.942939 6.823450 2.527604 4.586738 26 27 28 29 30 26 O 0.000000 27 S 3.978493 0.000000 28 S 1.447821 2.814602 0.000000 29 O 4.565284 1.448571 3.226153 0.000000 30 O 2.510703 3.247513 1.447949 2.977915 0.000000 31 F 4.571324 1.650146 3.383993 2.437455 3.929584 32 F 2.442426 3.363719 1.652759 3.841671 2.439292 31 32 31 F 0.000000 32 F 3.076115 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628522 -0.452603 -0.368808 2 6 0 -2.735138 -2.198635 0.063660 3 1 0 -1.752734 -2.544456 0.391642 4 1 0 -3.455848 -2.333915 0.872308 5 1 0 -3.054013 -2.771947 -0.808959 6 6 0 -4.261837 0.142908 -0.851141 7 1 0 -4.931863 0.115580 0.010033 8 1 0 -4.186298 1.167561 -1.219218 9 1 0 -4.661478 -0.493718 -1.642750 10 6 0 -1.520175 -0.272359 -1.782150 11 1 0 -1.314125 0.781770 -1.968433 12 1 0 -0.589172 -0.802123 -1.594059 13 1 0 -2.010139 -0.702639 -2.658153 14 6 0 -2.053827 0.472904 1.078971 15 1 0 -1.111551 0.015840 1.383032 16 1 0 -2.785635 0.275585 1.869108 17 6 0 -1.880672 1.978143 0.844497 18 1 0 -2.859658 2.440341 0.685634 19 1 0 -1.291078 2.152092 -0.057695 20 6 0 -1.176143 2.639079 2.027451 21 1 0 -0.184208 2.204788 2.179583 22 1 0 -1.048956 3.710991 1.853768 23 1 0 -1.745505 2.512516 2.953697 24 7 0 1.038812 0.087000 0.263708 25 8 0 1.175596 2.391324 -0.585277 26 8 0 0.500958 -1.988104 1.458519 27 16 0 1.932014 1.162078 -0.505367 28 16 0 1.561549 -1.351133 0.706455 29 8 0 3.341534 1.191888 -0.172615 30 8 0 2.932798 -1.438000 1.163276 31 9 0 1.911627 0.580902 -2.049647 32 9 0 1.577381 -2.175618 -0.725880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015227 0.2832511 0.2393809 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0438197705 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.9726572466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.9963023413 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000009 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1393 26. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 291. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-09 for 2051 2002. Iteration 2 A*A^-1 deviation from unit magnitude is 8.33D-15 for 436. Iteration 2 A*A^-1 deviation from orthogonality is 6.68D-15 for 2055 611. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 905. Iteration 2 A^-1*A deviation from orthogonality is 1.49D-15 for 2430 436. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405928 A.U. after 7 cycles NFock= 7 Conv=0.84D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000030984 0.000008477 0.000009563 2 6 -0.000005095 -0.000001869 -0.000004019 3 1 -0.000015258 0.000000023 -0.000006139 4 1 -0.000003254 0.000008598 0.000004076 5 1 -0.000007685 0.000005907 0.000004578 6 6 -0.000010809 0.000019027 -0.000009773 7 1 -0.000000603 0.000011493 0.000004095 8 1 -0.000000633 0.000004438 0.000003903 9 1 -0.000004742 0.000007568 0.000004550 10 6 -0.000008926 -0.000027320 0.000012002 11 1 -0.000003899 -0.000006636 -0.000003201 12 1 0.000000842 0.000019727 0.000007451 13 1 -0.000005382 0.000010959 -0.000006847 14 6 -0.000025330 -0.000016898 0.000023234 15 1 0.000024973 0.000007237 -0.000034806 16 1 0.000007026 0.000004971 0.000002418 17 6 0.000003146 0.000007625 -0.000019399 18 1 0.000006900 0.000007728 0.000004133 19 1 0.000006737 -0.000001727 0.000013642 20 6 0.000013192 0.000002897 0.000007670 21 1 0.000005387 0.000001120 -0.000004724 22 1 0.000012057 -0.000000693 -0.000002814 23 1 0.000008525 0.000004518 -0.000002343 24 7 -0.000017339 -0.000013073 0.000035900 25 8 -0.000010867 0.000026889 -0.000011324 26 8 -0.000000101 0.000003324 0.000003817 27 16 0.000050112 -0.000030122 -0.000042263 28 16 -0.000016645 -0.000023412 -0.000013740 29 8 -0.000004531 -0.000012210 -0.000001291 30 8 -0.000016870 -0.000003160 -0.000000715 31 9 -0.000005882 -0.000004063 0.000019853 32 9 -0.000006031 -0.000021340 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050112 RMS 0.000014202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035845 RMS 0.000005263 Search for a local minimum. Step number 44 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.26D-07 DEPred=-3.71D-08 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.18D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00008 0.00054 0.00082 0.00175 0.00212 Eigenvalues --- 0.00264 0.00367 0.00462 0.00561 0.00897 Eigenvalues --- 0.01196 0.01550 0.01834 0.02306 0.02652 Eigenvalues --- 0.03335 0.03767 0.03929 0.04061 0.04522 Eigenvalues --- 0.04651 0.04922 0.05242 0.05450 0.05493 Eigenvalues --- 0.05555 0.05628 0.06060 0.06139 0.06233 Eigenvalues --- 0.06502 0.06693 0.06784 0.07416 0.08261 Eigenvalues --- 0.08640 0.08990 0.09631 0.10747 0.10849 Eigenvalues --- 0.11127 0.11399 0.12288 0.12519 0.13243 Eigenvalues --- 0.13774 0.14553 0.14809 0.15787 0.15904 Eigenvalues --- 0.15976 0.16048 0.16068 0.16267 0.16523 Eigenvalues --- 0.17198 0.18452 0.19241 0.21362 0.23248 Eigenvalues --- 0.24929 0.24958 0.25199 0.26407 0.29485 Eigenvalues --- 0.29601 0.30295 0.32569 0.33777 0.34097 Eigenvalues --- 0.34267 0.34375 0.34538 0.34624 0.34649 Eigenvalues --- 0.34676 0.34694 0.34703 0.34719 0.34773 Eigenvalues --- 0.35061 0.36046 0.37606 0.41243 0.44904 Eigenvalues --- 0.53120 0.81448 0.95633 1.00851 1.01819 Eigenvalue 1 is 7.60D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48451 -0.44741 -0.44631 -0.44622 0.12263 D66 R8 R19 D39 D38 1 0.11585 -0.08818 -0.07832 -0.07752 -0.07662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-9.40191941D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.19818 -1.20093 -0.61199 0.77390 -0.15916 Iteration 1 RMS(Cart)= 0.00039580 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40519 0.00000 0.00001 0.00001 0.00002 3.40522 R2 3.40937 0.00001 -0.00002 0.00001 -0.00001 3.40936 R3 3.41118 -0.00001 -0.00001 -0.00001 -0.00002 3.41116 R4 3.42395 0.00000 0.00002 -0.00001 0.00001 3.42397 R5 2.06342 -0.00001 0.00001 0.00000 0.00000 2.06343 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06304 0.00000 -0.00001 0.00000 -0.00001 2.06302 R8 4.82783 0.00000 0.00067 0.00016 0.00083 4.82866 R9 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R10 2.06240 0.00000 -0.00001 0.00000 -0.00001 2.06240 R11 2.06288 0.00000 0.00001 0.00000 0.00000 2.06288 R12 2.06002 -0.00001 0.00001 0.00000 0.00001 2.06003 R13 2.05520 0.00000 0.00000 0.00000 -0.00001 2.05519 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11770 0.00000 0.00077 0.00002 0.00080 5.11850 R16 2.06079 -0.00001 0.00000 0.00000 -0.00001 2.06079 R17 2.06905 0.00000 0.00000 0.00000 0.00000 2.06905 R18 2.89733 0.00001 -0.00004 0.00002 -0.00002 2.89731 R19 4.58313 -0.00001 -0.00043 0.00006 -0.00037 4.58275 R20 4.86276 -0.00001 -0.00053 -0.00062 -0.00115 4.86161 R21 2.06774 0.00000 0.00001 0.00000 0.00000 2.06775 R22 2.06303 -0.00001 -0.00001 0.00000 -0.00001 2.06303 R23 2.88614 0.00000 0.00002 0.00001 0.00003 2.88617 R24 4.78815 0.00000 0.00109 0.00016 0.00125 4.78940 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01474 0.00003 0.00000 0.00002 0.00003 3.01476 R29 3.01025 0.00000 0.00001 0.00000 0.00001 3.01026 R30 2.73168 0.00004 -0.00001 0.00001 0.00000 2.73169 R31 2.73598 -0.00002 0.00001 0.00000 0.00001 2.73599 R32 2.73740 -0.00001 0.00002 -0.00001 0.00001 2.73741 R33 3.11832 -0.00002 0.00002 -0.00002 -0.00001 3.11832 R34 2.73623 -0.00001 0.00000 -0.00001 -0.00001 2.73622 R35 3.12326 0.00000 0.00006 0.00000 0.00007 3.12333 A1 1.90756 0.00000 -0.00006 0.00000 -0.00006 1.90750 A2 1.89757 0.00000 0.00014 -0.00002 0.00012 1.89769 A3 1.89858 0.00000 -0.00004 0.00003 -0.00001 1.89857 A4 1.88976 0.00000 0.00003 -0.00001 0.00002 1.88977 A5 1.90939 0.00000 0.00007 -0.00002 0.00005 1.90945 A6 1.96045 0.00000 -0.00014 0.00001 -0.00013 1.96033 A7 1.90259 0.00000 -0.00001 0.00002 0.00001 1.90260 A8 1.91445 0.00000 -0.00006 0.00000 -0.00006 1.91439 A9 1.91166 0.00000 0.00001 -0.00002 -0.00001 1.91165 A10 1.90948 0.00000 -0.00001 -0.00001 -0.00002 1.90946 A11 1.91406 0.00000 0.00005 0.00001 0.00006 1.91412 A12 1.91154 0.00000 0.00002 0.00000 0.00002 1.91157 A13 2.58705 -0.00001 -0.00054 -0.00019 -0.00072 2.58632 A14 1.91404 0.00000 -0.00002 0.00000 -0.00002 1.91402 A15 1.91495 0.00000 0.00007 -0.00002 0.00005 1.91500 A16 1.91007 0.00000 -0.00003 0.00000 -0.00003 1.91004 A17 1.90932 0.00000 0.00000 0.00000 0.00001 1.90933 A18 1.91009 0.00000 -0.00003 0.00001 -0.00002 1.91007 A19 1.90531 0.00000 0.00001 0.00000 0.00001 1.90531 A20 1.92454 0.00000 -0.00010 0.00000 -0.00010 1.92443 A21 1.91938 0.00000 0.00013 0.00000 0.00013 1.91951 A22 1.88940 0.00001 0.00007 0.00001 0.00008 1.88948 A23 1.91641 0.00000 -0.00001 -0.00001 -0.00003 1.91638 A24 1.90576 -0.00001 -0.00007 -0.00002 -0.00010 1.90566 A25 1.90803 0.00000 -0.00001 0.00003 0.00002 1.90805 A26 2.98225 0.00000 -0.00029 -0.00028 -0.00058 2.98167 A27 1.85747 0.00000 -0.00007 -0.00001 -0.00008 1.85739 A28 1.84687 0.00000 0.00003 0.00001 0.00004 1.84691 A29 1.99886 0.00000 0.00002 0.00002 0.00004 1.99889 A30 1.87630 0.00000 0.00002 0.00000 0.00002 1.87632 A31 1.93535 0.00000 0.00003 -0.00002 0.00001 1.93537 A32 1.94205 0.00000 -0.00003 0.00000 -0.00003 1.94202 A33 2.24610 0.00000 0.00023 -0.00007 0.00016 2.24626 A34 2.63836 0.00000 0.00017 0.00017 0.00034 2.63870 A35 1.02486 0.00000 0.00013 0.00007 0.00020 1.02506 A36 1.91332 0.00000 0.00000 0.00000 -0.00001 1.91331 A37 1.92176 0.00000 0.00005 0.00002 0.00007 1.92183 A38 1.93746 0.00000 0.00002 -0.00002 0.00000 1.93747 A39 1.87121 0.00000 -0.00003 0.00000 -0.00003 1.87117 A40 1.92025 0.00000 0.00002 -0.00001 0.00001 1.92026 A41 1.89864 -0.00001 -0.00005 0.00001 -0.00004 1.89860 A42 2.36439 0.00001 -0.00021 0.00025 0.00004 2.36443 A43 1.93301 0.00000 0.00000 -0.00001 -0.00001 1.93300 A44 1.93361 0.00000 -0.00003 0.00000 -0.00002 1.93358 A45 1.94490 0.00000 0.00003 0.00000 0.00003 1.94493 A46 1.88175 0.00000 0.00000 -0.00001 -0.00001 1.88174 A47 1.88410 0.00000 0.00000 0.00001 0.00001 1.88412 A48 1.88420 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40191 0.00000 0.00016 0.00018 0.00035 2.40225 A50 1.70741 0.00000 -0.00010 -0.00015 -0.00025 1.70716 A51 2.16356 0.00000 -0.00005 0.00000 -0.00005 2.16351 A52 2.00162 -0.00001 0.00000 -0.00013 -0.00013 2.00148 A53 1.16424 0.00000 0.00013 0.00006 0.00019 1.16443 A54 2.12363 0.00000 -0.00027 -0.00037 -0.00064 2.12299 A55 1.67216 0.00000 -0.00006 0.00011 0.00005 1.67220 A56 1.88255 0.00000 0.00000 0.00001 0.00000 1.88256 A57 2.03524 0.00000 -0.00004 0.00002 -0.00002 2.03522 A58 1.77919 -0.00001 0.00000 0.00000 0.00000 1.77919 A59 2.09945 0.00000 0.00003 -0.00001 0.00002 2.09946 A60 1.81450 0.00000 0.00002 -0.00001 0.00001 1.81450 A61 1.80724 0.00001 0.00000 0.00000 -0.00001 1.80723 A62 1.87673 0.00000 0.00003 -0.00001 0.00002 1.87675 A63 2.04050 -0.00001 0.00001 -0.00001 0.00000 2.04050 A64 1.78507 0.00001 -0.00003 0.00004 0.00000 1.78508 A65 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A66 1.81081 0.00000 -0.00004 0.00000 -0.00004 1.81077 A67 1.80742 0.00000 0.00002 -0.00001 0.00001 1.80742 A68 1.58795 -0.00001 -0.00011 0.00005 -0.00007 1.58789 D1 -3.10377 0.00000 -0.00074 -0.00002 -0.00076 -3.10454 D2 -1.01338 0.00000 -0.00080 -0.00002 -0.00082 -1.01420 D3 1.08511 0.00000 -0.00080 -0.00003 -0.00084 1.08428 D4 1.11993 0.00000 -0.00082 0.00000 -0.00082 1.11911 D5 -3.07286 0.00000 -0.00088 0.00000 -0.00088 -3.07374 D6 -0.97437 0.00000 -0.00088 -0.00001 -0.00089 -0.97526 D7 -1.02000 0.00000 -0.00071 -0.00002 -0.00074 -1.02074 D8 1.07039 0.00000 -0.00077 -0.00002 -0.00079 1.06960 D9 -3.11430 0.00000 -0.00077 -0.00004 -0.00081 -3.11511 D10 1.15235 0.00000 -0.00005 -0.00005 -0.00010 1.15225 D11 -3.03329 0.00000 -0.00001 -0.00006 -0.00007 -3.03335 D12 -0.94312 0.00000 0.00002 -0.00007 -0.00005 -0.94317 D13 -3.06647 0.00000 0.00010 -0.00007 0.00002 -3.06645 D14 -0.96892 0.00000 0.00013 -0.00008 0.00005 -0.96886 D15 1.12125 0.00000 0.00017 -0.00009 0.00007 1.12132 D16 -0.92473 0.00000 -0.00001 -0.00008 -0.00009 -0.92482 D17 1.17282 0.00000 0.00003 -0.00008 -0.00006 1.17277 D18 -3.02020 0.00000 0.00006 -0.00010 -0.00003 -3.02023 D19 -2.98801 0.00000 -0.00025 -0.00018 -0.00043 -2.98844 D20 -0.87218 0.00000 -0.00025 -0.00020 -0.00045 -0.87263 D21 1.21137 0.00000 -0.00014 -0.00016 -0.00030 1.21107 D22 1.22446 0.00000 -0.00027 -0.00017 -0.00044 1.22402 D23 -2.94289 0.00000 -0.00027 -0.00019 -0.00046 -2.94335 D24 -0.85934 0.00000 -0.00016 -0.00015 -0.00031 -0.85966 D25 -0.88591 0.00000 -0.00029 -0.00015 -0.00044 -0.88635 D26 1.22993 0.00000 -0.00029 -0.00017 -0.00046 1.22946 D27 -2.96971 0.00001 -0.00019 -0.00013 -0.00032 -2.97002 D28 0.97055 0.00000 0.00015 -0.00014 0.00000 0.97056 D29 -1.02208 0.00000 0.00014 -0.00014 0.00000 -1.02207 D30 3.11545 0.00000 0.00015 -0.00016 -0.00002 3.11543 D31 3.05318 0.00000 0.00009 -0.00013 -0.00004 3.05314 D32 1.06055 0.00000 0.00009 -0.00013 -0.00004 1.06051 D33 -1.08511 0.00000 0.00010 -0.00015 -0.00006 -1.08517 D34 -1.13097 0.00000 0.00009 -0.00015 -0.00006 -1.13103 D35 -3.12360 0.00000 0.00009 -0.00015 -0.00006 -3.12366 D36 1.01393 0.00000 0.00009 -0.00017 -0.00008 1.01385 D37 0.48723 0.00000 0.00199 0.00052 0.00251 0.48974 D38 -1.60623 0.00000 0.00207 0.00052 0.00259 -1.60364 D39 2.58005 0.00000 0.00202 0.00052 0.00254 2.58259 D40 0.04898 0.00000 -0.00185 -0.00057 -0.00242 0.04657 D41 -1.38519 0.00000 -0.00200 -0.00094 -0.00294 -1.38813 D42 -0.13990 0.00000 0.00282 0.00284 0.00566 -0.13425 D43 1.98079 0.00000 0.00277 0.00283 0.00559 1.98638 D44 -2.21204 0.00000 0.00266 0.00281 0.00547 -2.20657 D45 -0.72967 -0.00001 -0.00291 -0.00308 -0.00599 -0.73566 D46 1.23128 0.00000 0.00015 0.00006 0.00020 1.23148 D47 -0.41508 -0.00001 -0.00075 -0.00013 -0.00088 -0.41596 D48 -3.07945 0.00000 0.00015 0.00006 0.00022 -3.07923 D49 1.55739 0.00000 -0.00074 -0.00013 -0.00087 1.55652 D50 -0.95299 0.00000 0.00015 0.00005 0.00020 -0.95279 D51 -2.59934 0.00000 -0.00075 -0.00014 -0.00088 -2.60023 D52 1.18375 0.00000 0.00011 -0.00001 0.00010 1.18386 D53 -0.87080 0.00000 0.00012 -0.00002 0.00011 -0.87069 D54 -2.97437 0.00000 0.00015 -0.00003 0.00012 -2.97426 D55 -2.99717 0.00000 0.00006 -0.00003 0.00004 -2.99714 D56 1.23146 0.00000 0.00007 -0.00003 0.00004 1.23150 D57 -0.87212 0.00000 0.00009 -0.00005 0.00005 -0.87207 D58 -0.90966 0.00000 0.00009 -0.00004 0.00005 -0.90961 D59 -2.96421 0.00000 0.00010 -0.00004 0.00005 -2.96416 D60 1.21540 0.00000 0.00012 -0.00006 0.00006 1.21546 D61 0.72196 0.00000 -0.00036 -0.00036 -0.00072 0.72124 D62 -2.57953 0.00000 -0.00031 -0.00010 -0.00041 -2.57994 D63 -3.01726 0.00000 -0.00005 -0.00011 -0.00016 -3.01741 D64 -0.03556 0.00000 0.00000 0.00015 0.00015 -0.03541 D65 -0.09475 0.00001 0.00103 0.00030 0.00132 -0.09343 D66 2.03566 0.00000 0.00074 -0.00017 0.00057 2.03624 D67 -2.09145 0.00000 0.00029 0.00030 0.00058 -2.09086 D68 0.03896 0.00000 0.00000 -0.00017 -0.00017 0.03880 D69 -1.55469 0.00000 0.00028 0.00004 0.00032 -1.55437 D70 2.64807 0.00000 0.00027 0.00004 0.00031 2.64838 D71 0.57210 0.00000 0.00030 0.00004 0.00034 0.57244 D72 1.04811 0.00000 -0.00001 0.00005 0.00003 1.04814 D73 3.13539 0.00000 -0.00004 0.00004 0.00000 3.13539 D74 -1.04958 0.00000 -0.00003 0.00004 0.00001 -1.04957 D75 -3.11407 0.00000 0.00001 0.00003 0.00003 -3.11404 D76 -1.02679 0.00000 -0.00002 0.00002 0.00000 -1.02679 D77 1.07142 0.00000 -0.00001 0.00002 0.00001 1.07143 D78 -1.06910 0.00000 -0.00005 0.00003 -0.00003 -1.06912 D79 1.01818 0.00000 -0.00007 0.00001 -0.00006 1.01812 D80 3.11640 0.00000 -0.00007 0.00002 -0.00005 3.11635 D81 1.25766 0.00000 -0.00054 -0.00018 -0.00072 1.25694 D82 -0.06821 0.00000 0.00010 0.00030 0.00039 -0.06782 D83 2.35694 0.00000 0.00010 0.00031 0.00041 2.35734 D84 -1.97242 0.00000 0.00008 0.00031 0.00039 -1.97204 D85 -3.01846 0.00000 0.00004 -0.00001 0.00002 -3.01844 D86 -0.59331 0.00000 0.00004 0.00000 0.00004 -0.59328 D87 1.36051 0.00000 0.00002 0.00000 0.00002 1.36053 D88 0.05666 0.00000 0.00000 -0.00025 -0.00025 0.05641 D89 -2.36586 0.00000 -0.00004 -0.00023 -0.00027 -2.36614 D90 1.95726 0.00000 -0.00004 -0.00024 -0.00028 1.95698 D91 3.06850 0.00000 0.00007 -0.00001 0.00005 3.06855 D92 0.64597 0.00001 0.00003 0.00000 0.00003 0.64600 D93 -1.31409 0.00000 0.00002 0.00000 0.00002 -1.31407 D94 -0.25363 0.00000 0.00012 0.00000 0.00012 -0.25351 D95 -2.64750 0.00000 0.00015 -0.00003 0.00013 -2.64738 D96 1.62618 0.00000 0.00013 0.00000 0.00012 1.62630 D97 1.10140 0.00001 0.00016 0.00043 0.00059 1.10198 D98 -2.78767 0.00000 0.00020 0.00041 0.00061 -2.78706 D99 -0.78131 0.00000 0.00019 0.00039 0.00059 -0.78072 D100 -0.05318 0.00000 0.00000 0.00023 0.00022 -0.05295 D101 2.34095 -0.00001 0.00005 0.00020 0.00025 2.34119 D102 -1.93588 -0.00001 0.00004 0.00019 0.00023 -1.93565 D103 -0.58754 0.00000 0.00018 0.00029 0.00047 -0.58707 D104 1.36289 0.00001 0.00019 0.00029 0.00048 1.36337 D105 -2.71573 0.00000 0.00018 0.00029 0.00047 -2.71526 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001921 0.000006 NO RMS Displacement 0.000396 0.000004 NO Predicted change in Energy=-3.403947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160598 -0.597413 -0.028572 2 6 0 0.104333 -2.343318 0.413833 3 1 0 1.083275 -2.646473 0.790735 4 1 0 -0.647796 -2.502232 1.188869 5 1 0 -0.149451 -2.935183 -0.467706 6 6 0 -1.470493 -0.072852 -0.593693 7 1 0 -2.179517 -0.121789 0.234675 8 1 0 -1.419156 0.951475 -0.966805 9 1 0 -1.805301 -0.730832 -1.397821 10 6 0 1.327462 -0.381450 -1.388792 11 1 0 1.498737 0.678993 -1.574492 12 1 0 2.269332 -0.870766 -1.151644 13 1 0 0.898399 -0.837747 -2.283380 14 6 0 0.626917 0.360897 1.436732 15 1 0 1.571266 -0.055080 1.789448 16 1 0 -0.133406 0.139238 2.192752 17 6 0 0.749886 1.870302 1.197477 18 1 0 -0.238303 2.290893 0.988029 19 1 0 1.374552 2.062108 0.322934 20 6 0 1.369422 2.567693 2.406793 21 1 0 2.369734 2.175476 2.609848 22 1 0 1.461176 3.642690 2.229872 23 1 0 0.761891 2.424312 3.305945 24 7 0 3.768305 0.096485 0.774014 25 8 0 3.852640 2.398208 -0.088795 26 8 0 3.257917 -1.990112 1.960885 27 16 0 4.653351 1.201444 0.038566 28 16 0 4.326851 -1.315829 1.254547 29 8 0 6.042873 1.291110 0.438015 30 8 0 5.676901 -1.343279 1.777193 31 9 0 4.730800 0.608626 -1.499465 32 9 0 4.444952 -2.149453 -0.167723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801963 0.000000 3 H 2.391912 1.091918 0.000000 4 H 2.400833 1.091620 1.782113 0.000000 5 H 2.398779 1.091706 1.785117 1.783266 0.000000 6 C 1.804157 2.941122 3.880965 3.123499 3.154990 7 H 2.402427 3.191122 4.162816 2.987166 3.539730 8 H 2.403115 3.883663 4.721899 4.143672 4.119145 9 H 2.399459 3.086892 4.099186 3.341952 2.909659 10 C 1.805106 2.931625 3.152822 3.878621 3.090505 11 H 2.410331 3.877133 4.101905 4.729055 4.123563 12 H 2.404739 3.050630 2.886641 4.080358 3.252707 13 H 2.384590 3.189395 3.571533 4.149427 2.965451 14 C 1.811884 2.938060 3.109638 3.143857 3.885071 15 H 2.364171 3.046349 2.819730 3.357601 4.043588 16 H 2.358680 3.063357 3.347559 2.872236 4.065754 17 C 2.817814 4.334216 4.547289 4.590495 5.164720 18 H 3.087865 4.682202 5.114985 4.814776 5.425765 19 H 2.944536 4.585793 4.740719 5.066847 5.283996 20 C 4.172548 5.448888 5.466356 5.590765 6.391508 21 H 4.419327 5.511263 5.311811 5.745052 6.475837 22 H 4.977001 6.400884 6.462777 6.579629 7.289682 23 H 4.539975 5.614890 5.669429 5.544372 6.617792 24 N 3.760477 4.416679 3.838422 5.140757 5.107024 25 O 4.754844 6.065023 5.821662 6.775003 6.678725 26 O 3.935852 3.530328 2.555216 4.014084 4.289682 27 S 4.839961 5.779250 5.302609 6.568301 6.358845 28 S 4.418165 4.426307 3.536456 5.114586 5.062188 29 O 6.195594 6.962464 6.342443 7.727761 7.551607 30 O 5.852068 5.823431 4.875737 6.456864 6.443610 31 F 4.950233 5.811960 5.398622 6.770072 6.118820 32 F 4.558934 4.383692 3.530799 5.282128 4.670750 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.091372 1.781460 0.000000 9 H 1.091629 1.782138 1.779055 0.000000 10 C 2.925058 3.873238 3.081992 3.152198 0.000000 11 H 3.216141 4.176588 2.992930 3.596593 1.090119 12 H 3.864487 4.719650 4.118212 4.084460 1.087560 13 H 3.008614 4.040639 3.210257 2.847040 1.092058 14 C 2.951252 3.090954 3.211260 3.891303 3.004234 15 H 3.864191 4.060805 4.189595 4.692177 3.204241 16 H 3.097912 2.844076 3.506520 4.055178 3.902910 17 C 3.451698 3.671078 3.198923 4.475539 3.477466 18 H 3.099585 3.186987 2.647609 4.156751 3.904140 19 H 3.673219 4.172361 3.271351 4.568694 2.983823 20 C 4.903113 4.954430 4.665780 5.952665 4.806836 21 H 5.483155 5.622682 5.352225 6.476028 4.859354 22 H 5.511121 5.604173 5.075204 6.554213 5.413530 23 H 5.140675 4.956532 5.018228 6.218586 5.498429 24 N 5.417037 5.976212 5.538159 6.038741 3.296037 25 O 5.890399 6.545375 5.536766 6.596721 3.974042 26 O 5.706103 6.003008 6.252945 6.205067 4.187455 27 S 6.286895 6.962578 6.160244 6.892828 3.950245 28 S 6.210489 6.693182 6.564425 6.706755 4.105683 29 O 7.705549 8.345378 7.600708 8.309776 5.326329 30 O 7.636774 8.099055 7.946663 8.151021 5.464997 31 F 6.304036 7.161929 6.182495 6.672713 3.546154 32 F 6.283805 6.939519 6.681471 6.526200 3.786236 11 12 13 14 15 11 H 0.000000 12 H 1.781676 0.000000 13 H 1.778603 1.778025 0.000000 14 C 3.150988 3.303665 3.917867 0.000000 15 H 3.443866 3.130919 4.201576 1.090523 0.000000 16 H 4.140937 4.240075 4.696262 1.094893 1.762476 17 C 3.108667 3.916700 4.412704 1.533189 2.175359 18 H 3.490278 4.567550 4.667183 2.162134 3.069267 19 H 2.351310 3.402464 3.927946 2.166477 2.582991 20 C 4.408463 5.029444 5.815205 2.522357 2.701998 21 H 4.528443 4.841331 5.931949 2.776024 2.507187 22 H 4.822665 5.697284 6.384393 3.477819 3.725533 23 H 5.235241 5.744563 6.473038 2.787446 3.016991 24 N 3.317489 2.625005 4.296138 3.221401 2.425089 25 O 3.271675 3.784534 4.900525 4.108911 3.840713 26 O 4.766312 3.452256 4.990897 3.567091 2.572651 27 S 3.581411 3.375530 4.863065 4.344371 3.760809 28 S 4.470012 3.197064 4.949724 4.066216 3.077151 29 O 5.007400 4.630371 6.197067 5.585276 4.861468 30 O 5.725420 4.518062 6.291097 5.340643 4.303004 31 F 3.233700 2.892820 4.170589 5.052175 4.608699 32 F 4.319640 2.708591 4.332968 4.842883 4.058939 16 17 18 19 20 16 H 0.000000 17 C 2.183428 0.000000 18 H 2.468194 1.094204 0.000000 19 H 3.076944 1.091706 1.759543 0.000000 20 C 2.863862 1.527293 2.162011 2.144321 0.000000 21 H 3.253605 2.170675 3.073349 2.496640 1.093475 22 H 3.849448 2.170974 2.501551 2.478337 1.093315 23 H 2.694869 2.180070 2.528027 3.066740 1.094589 24 N 4.151866 3.526556 4.573197 3.130048 3.811492 25 O 5.118297 3.400038 4.231652 2.534444 3.524635 26 O 4.011105 4.666456 5.612219 4.759248 4.953669 27 S 5.355543 4.126438 5.100653 3.401784 4.273093 28 S 4.784490 4.790550 5.824097 4.581968 5.015556 29 O 6.523215 5.378472 6.383984 4.732960 5.229426 30 O 6.010841 5.910892 6.987104 5.676420 5.852048 31 F 6.124810 4.971218 5.806000 4.086338 5.513226 32 F 5.636604 5.628118 6.556318 5.235012 6.191808 21 22 23 24 25 21 H 0.000000 22 H 1.767081 0.000000 23 H 1.769641 1.769569 0.000000 24 N 3.106202 4.474141 4.568148 0.000000 25 O 3.087279 3.555847 4.591041 2.459569 0.000000 26 O 4.308381 5.918538 5.246567 2.454190 4.879778 27 S 3.574232 4.577279 5.226340 1.595345 1.445546 28 S 4.225678 5.809497 5.559301 1.592958 3.977877 29 O 4.357857 5.452764 6.115385 2.591078 2.510043 30 O 4.900235 6.545009 6.378804 2.592688 4.561640 31 F 4.991603 5.814116 6.491603 2.521387 2.442081 32 F 5.543144 6.942644 6.822802 2.527639 4.586751 26 27 28 29 30 26 O 0.000000 27 S 3.978515 0.000000 28 S 1.447824 2.814582 0.000000 29 O 4.565253 1.448576 3.226079 0.000000 30 O 2.510701 3.247475 1.447946 2.977807 0.000000 31 F 4.571307 1.650143 3.383974 2.437447 3.929571 32 F 2.442420 3.363703 1.652795 3.841581 2.439327 31 32 31 F 0.000000 32 F 3.076076 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628564 -0.452411 -0.368981 2 6 0 -2.735076 -2.198586 0.062992 3 1 0 -1.752458 -2.544667 0.390060 4 1 0 -3.455118 -2.333961 0.872219 5 1 0 -3.054812 -2.771540 -0.809541 6 6 0 -4.261975 0.143079 -0.851004 7 1 0 -4.931937 0.115345 0.010208 8 1 0 -4.186631 1.167864 -1.218745 9 1 0 -4.661576 -0.493356 -1.642790 10 6 0 -1.520291 -0.271489 -1.782277 11 1 0 -1.314795 0.782792 -1.968350 12 1 0 -0.588990 -0.800781 -1.594355 13 1 0 -2.010027 -0.701760 -2.658415 14 6 0 -2.053754 0.472682 1.079025 15 1 0 -1.111440 0.015503 1.382788 16 1 0 -2.785454 0.275123 1.869200 17 6 0 -1.880635 1.977988 0.845036 18 1 0 -2.859654 2.440241 0.686516 19 1 0 -1.291221 2.152315 -0.057197 20 6 0 -1.175858 2.638523 2.028086 21 1 0 -0.183885 2.204187 2.179839 22 1 0 -1.048709 3.710491 1.854720 23 1 0 -1.745010 2.511658 2.954421 24 7 0 1.038828 0.087109 0.263737 25 8 0 1.176002 2.391344 -0.585476 26 8 0 0.500777 -1.987875 1.458723 27 16 0 1.932182 1.161953 -0.505519 28 16 0 1.561400 -1.351063 0.706565 29 8 0 3.341741 1.191483 -0.172885 30 8 0 2.932664 -1.438077 1.163305 31 9 0 1.911553 0.580637 -2.049739 32 9 0 1.577017 -2.175690 -0.725733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015342 0.2832356 0.2393922 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0430806159 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1848.9719184720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.9955642354 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000008 0.000029 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 2434 740. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-09 for 2053 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 7.11D-15 for 898. Iteration 2 A*A^-1 deviation from orthogonality is 7.31D-15 for 1198 284. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 149. Iteration 2 A^-1*A deviation from orthogonality is 5.42D-16 for 2057 611. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405937 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000033626 0.000008576 0.000017451 2 6 0.000005639 0.000006767 -0.000004408 3 1 -0.000017229 -0.000002781 -0.000004713 4 1 -0.000005835 0.000006277 0.000001192 5 1 -0.000006129 0.000004213 0.000003388 6 6 -0.000014872 0.000015064 -0.000008369 7 1 0.000000131 0.000012348 0.000003747 8 1 0.000001385 0.000005539 0.000003541 9 1 -0.000004885 0.000009926 0.000003923 10 6 -0.000011875 -0.000018815 -0.000004289 11 1 0.000000865 -0.000006490 -0.000001819 12 1 -0.000003157 0.000013287 0.000015642 13 1 -0.000006822 0.000006079 -0.000002597 14 6 -0.000029095 -0.000023166 0.000019069 15 1 0.000023373 0.000010945 -0.000029115 16 1 0.000007169 0.000003908 0.000001962 17 6 0.000004194 0.000018144 -0.000014082 18 1 0.000007442 0.000007709 0.000004630 19 1 0.000010965 -0.000006774 0.000009705 20 6 0.000013351 0.000002019 0.000002490 21 1 0.000005470 0.000001019 -0.000004002 22 1 0.000011758 -0.000000163 -0.000001990 23 1 0.000007721 0.000003781 -0.000003564 24 7 -0.000012925 -0.000013339 0.000032600 25 8 -0.000016173 0.000024132 -0.000007069 26 8 -0.000001362 0.000009102 0.000004156 27 16 0.000054303 -0.000032006 -0.000037345 28 16 -0.000021214 -0.000035958 -0.000027360 29 8 -0.000011558 -0.000010110 -0.000003164 30 8 -0.000014510 -0.000002649 -0.000000380 31 9 -0.000006448 -0.000003443 0.000018515 32 9 -0.000003303 -0.000013140 0.000012255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054303 RMS 0.000014512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033377 RMS 0.000005480 Search for a local minimum. Step number 45 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -9.67D-08 DEPred=-3.40D-08 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.36D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00008 0.00047 0.00076 0.00167 0.00195 Eigenvalues --- 0.00249 0.00350 0.00437 0.00559 0.00892 Eigenvalues --- 0.01188 0.01356 0.01943 0.02335 0.02651 Eigenvalues --- 0.03435 0.03882 0.04018 0.04045 0.04528 Eigenvalues --- 0.04536 0.04887 0.05208 0.05413 0.05491 Eigenvalues --- 0.05514 0.05633 0.06031 0.06131 0.06189 Eigenvalues --- 0.06466 0.06601 0.06778 0.07410 0.08264 Eigenvalues --- 0.08569 0.09030 0.09674 0.10740 0.10847 Eigenvalues --- 0.11197 0.11385 0.12289 0.12387 0.13130 Eigenvalues --- 0.13779 0.14522 0.14894 0.15787 0.15935 Eigenvalues --- 0.16024 0.16052 0.16085 0.16353 0.16543 Eigenvalues --- 0.17233 0.18619 0.19259 0.21411 0.23254 Eigenvalues --- 0.24884 0.25105 0.25245 0.26212 0.29477 Eigenvalues --- 0.29674 0.30486 0.32655 0.33864 0.34105 Eigenvalues --- 0.34272 0.34381 0.34539 0.34627 0.34650 Eigenvalues --- 0.34676 0.34696 0.34705 0.34719 0.34770 Eigenvalues --- 0.35127 0.36574 0.37124 0.41006 0.44911 Eigenvalues --- 0.51440 0.81504 0.92985 0.99993 1.01552 Eigenvalue 1 is 7.74D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48616 -0.45547 -0.45403 -0.45314 0.13750 D39 D38 D37 D66 D40 1 -0.09446 -0.09423 -0.09346 0.08315 0.08174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.02376381D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.54032 -2.01351 -0.02261 0.66010 -0.16429 Iteration 1 RMS(Cart)= 0.00055744 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40522 0.00000 0.00003 0.00000 0.00003 3.40525 R2 3.40936 0.00002 0.00002 0.00001 0.00003 3.40939 R3 3.41116 -0.00001 -0.00005 0.00000 -0.00005 3.41111 R4 3.42397 -0.00001 0.00000 -0.00001 -0.00001 3.42396 R5 2.06343 -0.00001 0.00000 0.00000 0.00000 2.06342 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06302 0.00000 -0.00001 0.00000 -0.00001 2.06301 R8 4.82866 0.00000 0.00038 0.00039 0.00077 4.82942 R9 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R10 2.06240 0.00000 -0.00001 0.00000 -0.00001 2.06238 R11 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R12 2.06003 -0.00001 0.00000 0.00000 0.00000 2.06003 R13 2.05519 0.00000 -0.00001 0.00000 -0.00001 2.05518 R14 2.06369 0.00000 0.00001 0.00000 0.00000 2.06370 R15 5.11850 0.00000 0.00066 0.00016 0.00082 5.11931 R16 2.06079 -0.00001 -0.00001 -0.00001 -0.00002 2.06077 R17 2.06905 0.00000 -0.00001 0.00000 -0.00002 2.06903 R18 2.89731 0.00002 0.00000 0.00001 0.00001 2.89731 R19 4.58275 -0.00001 -0.00079 -0.00016 -0.00096 4.58180 R20 4.86161 -0.00001 -0.00133 -0.00075 -0.00208 4.85952 R21 2.06775 0.00000 0.00000 0.00000 0.00000 2.06775 R22 2.06303 -0.00001 -0.00001 -0.00001 -0.00002 2.06301 R23 2.88617 0.00000 0.00004 -0.00001 0.00003 2.88620 R24 4.78940 0.00000 0.00109 -0.00027 0.00082 4.79022 R25 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01476 0.00003 0.00007 -0.00002 0.00005 3.01481 R29 3.01026 0.00000 0.00001 -0.00001 0.00000 3.01025 R30 2.73169 0.00003 0.00002 0.00001 0.00003 2.73172 R31 2.73599 -0.00002 0.00000 0.00000 0.00000 2.73599 R32 2.73741 -0.00001 0.00000 0.00000 0.00000 2.73741 R33 3.11832 -0.00002 -0.00006 0.00000 -0.00007 3.11825 R34 2.73622 -0.00001 -0.00001 0.00000 -0.00001 2.73621 R35 3.12333 -0.00001 0.00006 -0.00004 0.00002 3.12335 A1 1.90750 0.00000 -0.00005 0.00000 -0.00004 1.90746 A2 1.89769 -0.00001 0.00008 -0.00005 0.00003 1.89772 A3 1.89857 0.00000 0.00002 0.00004 0.00005 1.89862 A4 1.88977 0.00000 0.00002 0.00001 0.00003 1.88980 A5 1.90945 -0.00001 0.00005 0.00000 0.00006 1.90950 A6 1.96033 0.00001 -0.00012 0.00000 -0.00013 1.96020 A7 1.90260 0.00001 -0.00003 0.00005 0.00002 1.90262 A8 1.91439 0.00000 -0.00005 0.00000 -0.00004 1.91434 A9 1.91165 0.00000 0.00000 -0.00003 -0.00003 1.91162 A10 1.90946 0.00000 -0.00003 0.00000 -0.00003 1.90943 A11 1.91412 0.00000 0.00006 -0.00001 0.00006 1.91418 A12 1.91157 0.00000 0.00005 -0.00002 0.00003 1.91159 A13 2.58632 -0.00001 -0.00054 -0.00036 -0.00090 2.58543 A14 1.91402 0.00000 -0.00003 -0.00001 -0.00004 1.91398 A15 1.91500 0.00000 0.00006 -0.00001 0.00004 1.91505 A16 1.91004 0.00000 -0.00004 0.00001 -0.00002 1.91001 A17 1.90933 0.00000 0.00001 0.00000 0.00000 1.90933 A18 1.91007 0.00000 -0.00001 0.00001 -0.00001 1.91006 A19 1.90531 0.00000 0.00002 0.00000 0.00002 1.90533 A20 1.92443 0.00000 -0.00011 0.00004 -0.00007 1.92436 A21 1.91951 -0.00001 0.00011 -0.00004 0.00008 1.91958 A22 1.88948 0.00000 0.00011 -0.00001 0.00010 1.88958 A23 1.91638 0.00000 -0.00002 -0.00001 -0.00003 1.91635 A24 1.90566 0.00000 -0.00015 0.00002 -0.00013 1.90554 A25 1.90805 0.00001 0.00006 0.00000 0.00006 1.90811 A26 2.98167 0.00001 -0.00062 -0.00011 -0.00073 2.98094 A27 1.85739 0.00000 -0.00010 -0.00003 -0.00012 1.85727 A28 1.84691 0.00001 0.00008 0.00004 0.00011 1.84702 A29 1.99889 0.00000 0.00004 -0.00003 0.00001 1.99890 A30 1.87632 0.00000 0.00004 0.00002 0.00006 1.87638 A31 1.93537 0.00000 -0.00006 -0.00003 -0.00009 1.93527 A32 1.94202 0.00000 0.00000 0.00003 0.00004 1.94206 A33 2.24626 0.00000 0.00032 -0.00003 0.00029 2.24654 A34 2.63870 0.00000 0.00027 0.00019 0.00045 2.63915 A35 1.02506 0.00000 0.00027 0.00010 0.00037 1.02544 A36 1.91331 0.00000 0.00002 0.00001 0.00003 1.91334 A37 1.92183 0.00000 0.00006 -0.00004 0.00001 1.92184 A38 1.93747 0.00000 -0.00001 0.00002 0.00001 1.93747 A39 1.87117 0.00000 0.00001 0.00001 0.00001 1.87119 A40 1.92026 0.00000 0.00000 0.00002 0.00002 1.92028 A41 1.89860 0.00000 -0.00007 -0.00002 -0.00009 1.89851 A42 2.36443 0.00001 0.00017 -0.00002 0.00015 2.36458 A43 1.93300 0.00000 -0.00002 0.00001 -0.00002 1.93298 A44 1.93358 0.00000 -0.00003 0.00000 -0.00004 1.93355 A45 1.94493 0.00000 0.00004 0.00000 0.00003 1.94497 A46 1.88174 0.00000 -0.00001 0.00000 -0.00002 1.88172 A47 1.88412 0.00000 0.00003 0.00000 0.00003 1.88414 A48 1.88421 0.00000 0.00001 0.00000 0.00001 1.88421 A49 2.40225 0.00000 0.00038 0.00011 0.00048 2.40274 A50 1.70716 0.00000 -0.00024 -0.00014 -0.00038 1.70677 A51 2.16351 0.00000 -0.00005 0.00004 -0.00001 2.16350 A52 2.00148 0.00000 -0.00019 0.00000 -0.00019 2.00130 A53 1.16443 0.00000 0.00022 0.00011 0.00034 1.16477 A54 2.12299 -0.00001 -0.00062 -0.00027 -0.00089 2.12210 A55 1.67220 0.00000 -0.00003 0.00008 0.00005 1.67225 A56 1.88256 0.00000 -0.00001 -0.00003 -0.00003 1.88252 A57 2.03522 0.00000 -0.00002 -0.00003 -0.00004 2.03517 A58 1.77919 -0.00001 0.00000 0.00002 0.00002 1.77921 A59 2.09946 0.00000 0.00002 0.00001 0.00002 2.09949 A60 1.81450 0.00000 0.00001 0.00002 0.00003 1.81454 A61 1.80723 0.00001 0.00000 0.00002 0.00002 1.80725 A62 1.87675 0.00000 0.00002 -0.00003 -0.00001 1.87674 A63 2.04050 -0.00001 -0.00004 -0.00001 -0.00004 2.04046 A64 1.78508 0.00001 0.00006 0.00001 0.00007 1.78514 A65 2.09840 0.00000 -0.00001 0.00002 0.00001 2.09841 A66 1.81077 0.00000 -0.00004 0.00001 -0.00002 1.81074 A67 1.80742 0.00000 0.00001 0.00000 0.00001 1.80744 A68 1.58789 -0.00001 -0.00004 -0.00004 -0.00009 1.58780 D1 -3.10454 0.00000 -0.00051 -0.00018 -0.00069 -3.10522 D2 -1.01420 0.00000 -0.00059 -0.00014 -0.00073 -1.01494 D3 1.08428 0.00000 -0.00057 -0.00018 -0.00075 1.08353 D4 1.11911 0.00000 -0.00055 -0.00016 -0.00072 1.11839 D5 -3.07374 0.00000 -0.00064 -0.00013 -0.00076 -3.07450 D6 -0.97526 0.00000 -0.00061 -0.00017 -0.00078 -0.97604 D7 -1.02074 0.00000 -0.00046 -0.00015 -0.00061 -1.02135 D8 1.06960 0.00000 -0.00054 -0.00012 -0.00066 1.06894 D9 -3.11511 0.00000 -0.00052 -0.00016 -0.00067 -3.11578 D10 1.15225 0.00001 -0.00002 0.00007 0.00005 1.15230 D11 -3.03335 0.00000 0.00001 0.00005 0.00006 -3.03329 D12 -0.94317 0.00000 0.00004 0.00006 0.00010 -0.94307 D13 -3.06645 0.00000 0.00006 0.00002 0.00008 -3.06636 D14 -0.96886 0.00000 0.00009 0.00000 0.00009 -0.96877 D15 1.12132 0.00000 0.00012 0.00001 0.00013 1.12145 D16 -0.92482 0.00000 -0.00004 0.00002 -0.00002 -0.92484 D17 1.17277 0.00000 -0.00002 0.00001 -0.00001 1.17275 D18 -3.02023 0.00000 0.00001 0.00001 0.00003 -3.02021 D19 -2.98844 0.00000 -0.00036 -0.00023 -0.00058 -2.98902 D20 -0.87263 0.00000 -0.00038 -0.00024 -0.00062 -0.87325 D21 1.21107 0.00000 -0.00018 -0.00027 -0.00045 1.21062 D22 1.22402 0.00000 -0.00036 -0.00021 -0.00057 1.22345 D23 -2.94335 0.00000 -0.00038 -0.00022 -0.00060 -2.94396 D24 -0.85966 0.00000 -0.00018 -0.00025 -0.00043 -0.86009 D25 -0.88635 0.00000 -0.00036 -0.00022 -0.00058 -0.88692 D26 1.22946 0.00000 -0.00038 -0.00023 -0.00061 1.22885 D27 -2.97002 0.00000 -0.00018 -0.00026 -0.00044 -2.97047 D28 0.97056 0.00000 0.00008 -0.00006 0.00002 0.97057 D29 -1.02207 0.00000 0.00004 -0.00009 -0.00005 -1.02212 D30 3.11543 0.00000 -0.00004 -0.00014 -0.00019 3.11525 D31 3.05314 0.00000 0.00007 -0.00004 0.00003 3.05317 D32 1.06051 0.00000 0.00003 -0.00006 -0.00004 1.06048 D33 -1.08517 0.00000 -0.00006 -0.00012 -0.00017 -1.08534 D34 -1.13103 0.00000 0.00005 -0.00002 0.00002 -1.13101 D35 -3.12366 0.00000 0.00001 -0.00005 -0.00004 -3.12370 D36 1.01385 0.00000 -0.00008 -0.00010 -0.00018 1.01367 D37 0.48974 0.00000 0.00207 0.00069 0.00276 0.49251 D38 -1.60364 0.00000 0.00216 0.00066 0.00282 -1.60082 D39 2.58259 0.00000 0.00209 0.00068 0.00277 2.58536 D40 0.04657 0.00000 -0.00215 -0.00071 -0.00286 0.04370 D41 -1.38813 -0.00001 -0.00259 -0.00103 -0.00362 -1.39175 D42 -0.13425 0.00000 0.00520 0.00201 0.00722 -0.12703 D43 1.98638 0.00000 0.00513 0.00203 0.00716 1.99354 D44 -2.20657 0.00000 0.00497 0.00205 0.00702 -2.19955 D45 -0.73566 0.00000 -0.00556 -0.00214 -0.00770 -0.74336 D46 1.23148 0.00000 0.00017 0.00009 0.00026 1.23174 D47 -0.41596 -0.00001 -0.00130 -0.00026 -0.00156 -0.41752 D48 -3.07923 0.00000 0.00023 0.00013 0.00036 -3.07887 D49 1.55652 0.00000 -0.00124 -0.00022 -0.00146 1.55506 D50 -0.95279 0.00000 0.00022 0.00016 0.00039 -0.95240 D51 -2.60023 0.00000 -0.00124 -0.00019 -0.00143 -2.60165 D52 1.18386 0.00000 0.00006 0.00021 0.00027 1.18412 D53 -0.87069 0.00000 0.00001 0.00022 0.00022 -0.87047 D54 -2.97426 0.00000 0.00007 0.00025 0.00032 -2.97394 D55 -2.99714 0.00000 -0.00009 0.00013 0.00004 -2.99710 D56 1.23150 0.00000 -0.00014 0.00013 0.00000 1.23150 D57 -0.87207 0.00000 -0.00008 0.00017 0.00010 -0.87197 D58 -0.90961 0.00000 -0.00007 0.00015 0.00008 -0.90953 D59 -2.96416 0.00000 -0.00012 0.00016 0.00004 -2.96412 D60 1.21546 0.00000 -0.00006 0.00020 0.00014 1.21560 D61 0.72124 0.00000 -0.00097 -0.00021 -0.00117 0.72006 D62 -2.57994 0.00000 -0.00033 -0.00023 -0.00055 -2.58050 D63 -3.01741 0.00000 -0.00045 0.00008 -0.00037 -3.01778 D64 -0.03541 0.00000 0.00019 0.00006 0.00025 -0.03516 D65 -0.09343 0.00001 0.00166 0.00042 0.00209 -0.09134 D66 2.03624 0.00000 0.00096 0.00007 0.00104 2.03727 D67 -2.09086 0.00001 0.00050 0.00028 0.00078 -2.09009 D68 0.03880 0.00000 -0.00021 -0.00007 -0.00027 0.03852 D69 -1.55437 0.00000 0.00038 -0.00024 0.00014 -1.55422 D70 2.64838 0.00000 0.00032 -0.00024 0.00009 2.64847 D71 0.57244 0.00000 0.00036 -0.00026 0.00010 0.57254 D72 1.04814 0.00000 0.00005 -0.00005 0.00001 1.04815 D73 3.13539 0.00000 0.00000 -0.00004 -0.00005 3.13534 D74 -1.04957 0.00000 0.00001 -0.00005 -0.00004 -1.04961 D75 -3.11404 0.00000 0.00007 0.00000 0.00007 -3.11397 D76 -1.02679 0.00000 0.00002 0.00000 0.00001 -1.02678 D77 1.07143 0.00000 0.00003 -0.00001 0.00002 1.07145 D78 -1.06912 0.00000 0.00004 0.00001 0.00004 -1.06908 D79 1.01812 0.00000 -0.00002 0.00001 -0.00001 1.01811 D80 3.11635 0.00000 -0.00001 0.00000 0.00000 3.11634 D81 1.25694 0.00000 -0.00066 -0.00018 -0.00084 1.25610 D82 -0.06782 0.00000 0.00077 -0.00017 0.00060 -0.06722 D83 2.35734 0.00000 0.00077 -0.00022 0.00055 2.35789 D84 -1.97204 0.00000 0.00076 -0.00020 0.00056 -1.97147 D85 -3.01844 0.00000 0.00000 -0.00014 -0.00014 -3.01858 D86 -0.59328 0.00000 0.00000 -0.00019 -0.00019 -0.59347 D87 1.36053 0.00000 -0.00001 -0.00017 -0.00017 1.36035 D88 0.05641 0.00000 -0.00031 -0.00010 -0.00041 0.05600 D89 -2.36614 0.00000 -0.00029 -0.00009 -0.00038 -2.36651 D90 1.95698 0.00000 -0.00032 -0.00009 -0.00041 1.95657 D91 3.06855 0.00000 0.00027 -0.00011 0.00016 3.06871 D92 0.64600 0.00001 0.00029 -0.00010 0.00020 0.64620 D93 -1.31407 0.00000 0.00026 -0.00010 0.00016 -1.31391 D94 -0.25351 0.00000 -0.00006 0.00027 0.00021 -0.25330 D95 -2.64738 0.00000 -0.00005 0.00034 0.00029 -2.64708 D96 1.62630 0.00000 -0.00007 0.00030 0.00023 1.62654 D97 1.10198 0.00001 0.00063 0.00031 0.00095 1.10293 D98 -2.78706 0.00000 0.00059 0.00029 0.00088 -2.78617 D99 -0.78072 0.00000 0.00058 0.00031 0.00089 -0.77983 D100 -0.05295 0.00000 0.00028 0.00009 0.00037 -0.05258 D101 2.34119 -0.00001 0.00024 0.00006 0.00031 2.34150 D102 -1.93565 -0.00001 0.00023 0.00008 0.00031 -1.93534 D103 -0.58707 0.00000 0.00046 0.00018 0.00064 -0.58643 D104 1.36337 0.00001 0.00049 0.00016 0.00065 1.36402 D105 -2.71526 0.00000 0.00047 0.00018 0.00065 -2.71461 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002333 0.000006 NO RMS Displacement 0.000558 0.000004 NO Predicted change in Energy=-3.427336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160598 -0.597386 -0.028716 2 6 0 0.104628 -2.343406 0.413346 3 1 0 1.083819 -2.646671 0.789506 4 1 0 -0.646942 -2.502431 1.188901 5 1 0 -0.149832 -2.935037 -0.468147 6 6 0 -1.470634 -0.073044 -0.593682 7 1 0 -2.179575 -0.122243 0.234743 8 1 0 -1.419552 0.951336 -0.966668 9 1 0 -1.805364 -0.731014 -1.397852 10 6 0 1.327402 -0.380905 -1.388872 11 1 0 1.497973 0.679636 -1.574670 12 1 0 2.269602 -0.869531 -1.151643 13 1 0 0.898709 -0.837463 -2.283508 14 6 0 0.626920 0.360776 1.436678 15 1 0 1.571370 -0.055181 1.789119 16 1 0 -0.133256 0.139004 2.192802 17 6 0 0.749883 1.870212 1.197590 18 1 0 -0.238332 2.290902 0.988457 19 1 0 1.374352 2.062124 0.322943 20 6 0 1.369846 2.567424 2.406812 21 1 0 2.370205 2.175130 2.609477 22 1 0 1.461619 3.642428 2.229947 23 1 0 0.762601 2.424008 3.306148 24 7 0 3.768092 0.096817 0.774275 25 8 0 3.852743 2.398072 -0.089761 26 8 0 3.257349 -1.989205 1.961985 27 16 0 4.653300 1.201245 0.038171 28 16 0 4.326395 -1.315404 1.255356 29 8 0 6.042838 1.290876 0.437573 30 8 0 5.676435 -1.342820 1.778015 31 9 0 4.730611 0.607602 -1.499512 32 9 0 4.444349 -2.149708 -0.166540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801981 0.000000 3 H 2.391942 1.091916 0.000000 4 H 2.400814 1.091619 1.782093 0.000000 5 H 2.398766 1.091699 1.785145 1.783276 0.000000 6 C 1.804173 2.941105 3.880978 3.123779 3.154565 7 H 2.402412 3.191089 4.162960 2.987420 3.539170 8 H 2.403158 3.883669 4.721934 4.143900 4.118811 9 H 2.399458 3.086797 4.098982 3.342327 2.909099 10 C 1.805081 2.931650 3.152516 3.878636 3.090881 11 H 2.410256 3.877164 4.101849 4.729011 4.123775 12 H 2.404771 3.051001 2.886583 4.080531 3.253789 13 H 2.384645 3.189271 3.570841 4.149552 2.965601 14 C 1.811880 2.938128 3.110036 3.143577 3.885111 15 H 2.364062 3.046319 2.820062 3.357112 4.043681 16 H 2.358763 3.063562 3.348207 2.872084 4.065790 17 C 2.817822 4.334278 4.547556 4.590338 5.164744 18 H 3.088041 4.682433 5.115397 4.814892 5.425861 19 H 2.944462 4.585746 4.740763 5.066624 5.283993 20 C 4.172542 5.448939 5.466651 5.590543 6.391549 21 H 4.419193 5.511170 5.311952 5.744631 6.475813 22 H 4.976971 6.400912 6.463000 6.579445 7.289687 23 H 4.540105 5.615111 5.669960 5.544308 6.617946 24 N 3.760415 4.416551 3.838265 5.140091 5.107434 25 O 4.754832 6.064907 5.821467 6.774737 6.678760 26 O 3.935723 3.530353 2.555622 4.013047 4.290574 27 S 4.839826 5.778903 5.302090 6.567645 6.358873 28 S 4.417946 4.425956 3.536041 5.113465 5.062636 29 O 6.195458 6.962107 6.341924 7.727019 7.551678 30 O 5.851872 5.823103 4.875377 6.455761 6.444051 31 F 4.949773 5.810954 5.397128 6.768896 6.118230 32 F 4.558423 4.382575 3.529045 5.280424 4.670569 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.091367 1.781458 0.000000 9 H 1.091631 1.782134 1.779064 0.000000 10 C 2.925083 3.873231 3.082025 3.152282 0.000000 11 H 3.215820 4.176284 2.992565 3.596281 1.090121 12 H 3.864593 4.719712 4.118207 4.084746 1.087554 13 H 3.008926 4.040911 3.210640 2.847408 1.092061 14 C 2.951321 3.091014 3.211367 3.891345 3.004080 15 H 3.864175 4.060809 4.189637 4.692107 3.203941 16 H 3.098070 2.844233 3.506664 4.055326 3.902847 17 C 3.451897 3.671331 3.199186 4.475710 3.477188 18 H 3.099996 3.187440 2.648062 4.157166 3.904070 19 H 3.673294 4.172485 3.271521 4.568735 2.983438 20 C 4.903403 4.954854 4.666139 5.952908 4.806419 21 H 5.483298 5.622968 5.352452 6.476088 4.858759 22 H 5.511417 5.604630 5.075576 6.554471 5.413046 23 H 5.141136 4.957149 5.018717 6.219021 5.498159 24 N 5.417048 5.976104 5.538297 6.038779 3.296117 25 O 5.890560 6.545696 5.537067 6.596700 3.973380 26 O 5.705868 6.002421 6.252775 6.205047 4.188026 27 S 6.286940 6.962646 6.160494 6.892759 3.949841 28 S 6.210310 6.692752 6.564404 6.706675 4.105994 29 O 7.705584 8.345425 7.600950 8.309699 5.325982 30 O 7.636614 8.098666 7.946664 8.150936 5.465212 31 F 6.303907 7.161772 6.182765 6.672420 3.545591 32 F 6.283472 6.938877 6.681468 6.525928 3.786571 11 12 13 14 15 11 H 0.000000 12 H 1.781652 0.000000 13 H 1.778527 1.778059 0.000000 14 C 3.150972 3.303250 3.917834 0.000000 15 H 3.443896 3.130299 4.201277 1.090514 0.000000 16 H 4.140898 4.239832 4.696359 1.094885 1.762503 17 C 3.108462 3.915946 4.412674 1.533192 2.175290 18 H 3.490065 4.567066 4.667471 2.162162 3.069232 19 H 2.351061 3.401540 3.927776 2.166482 2.582919 20 C 4.408215 5.028402 5.815009 2.522379 2.701891 21 H 4.528175 4.840051 5.931468 2.776036 2.507072 22 H 4.822299 5.696118 6.384165 3.477821 3.725411 23 H 5.235073 5.743723 6.473019 2.787518 3.016930 24 N 3.318231 2.624587 4.296076 3.221089 2.424582 25 O 3.271531 3.783009 4.899747 4.109321 3.841003 26 O 4.767185 3.453113 4.991382 3.566163 2.571548 27 S 3.581818 3.374283 4.862455 4.344416 3.760681 28 S 4.470928 3.197318 4.949849 4.065535 3.076235 29 O 5.007847 4.629284 6.196464 5.585290 4.861334 30 O 5.726287 4.518120 6.291106 5.340071 4.302290 31 F 3.234313 2.891280 4.169692 5.051971 4.608164 32 F 4.320782 2.709023 4.333025 4.842066 4.057789 16 17 18 19 20 16 H 0.000000 17 C 2.183452 0.000000 18 H 2.468229 1.094205 0.000000 19 H 3.076954 1.091696 1.759545 0.000000 20 C 2.863973 1.527311 2.162043 2.144263 0.000000 21 H 3.253728 2.170678 3.073364 2.496544 1.093474 22 H 3.849544 2.170963 2.501550 2.478234 1.093315 23 H 2.695059 2.180108 2.528097 3.066711 1.094586 24 N 4.151447 3.526147 4.572888 3.129875 3.810599 25 O 5.118756 3.400537 4.232130 2.534878 3.525101 26 O 4.009832 4.665489 5.611315 4.758719 4.952112 27 S 5.355550 4.126553 5.100829 3.402015 4.272936 28 S 4.783575 4.789877 5.823521 4.581664 5.014318 29 O 6.523172 5.378534 6.384091 4.733151 5.229181 30 O 6.010022 5.910278 6.986544 5.676160 5.850821 31 F 6.124538 4.971392 5.806365 4.086740 5.513167 32 F 5.635527 5.627583 6.555954 5.234883 6.190804 21 22 23 24 25 21 H 0.000000 22 H 1.767070 0.000000 23 H 1.769656 1.769571 0.000000 24 N 3.105066 4.473271 4.567184 0.000000 25 O 3.087637 3.556254 4.591497 2.459572 0.000000 26 O 4.306734 5.917073 5.244711 2.454181 4.879790 27 S 3.573876 4.577126 5.226123 1.595369 1.445563 28 S 4.224233 5.808345 5.557839 1.592956 3.977887 29 O 4.357442 5.452520 6.115031 2.591064 2.510076 30 O 4.898822 6.543823 6.377299 2.592648 4.561656 31 F 4.991237 5.814236 6.491440 2.521398 2.442096 32 F 5.541892 6.941806 6.821562 2.527713 4.586741 26 27 28 29 30 26 O 0.000000 27 S 3.978532 0.000000 28 S 1.447823 2.814592 0.000000 29 O 4.565273 1.448576 3.226087 0.000000 30 O 2.510705 3.247480 1.447941 2.977816 0.000000 31 F 4.571200 1.650108 3.383880 2.437437 3.929492 32 F 2.442406 3.363697 1.652805 3.841580 2.439343 31 32 31 F 0.000000 32 F 3.075959 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628522 -0.452048 -0.369154 2 6 0 -2.734870 -2.198486 0.061870 3 1 0 -1.752042 -2.544875 0.387976 4 1 0 -3.454271 -2.334219 0.871605 5 1 0 -3.055394 -2.770851 -0.810752 6 6 0 -4.262069 0.143531 -0.850664 7 1 0 -4.931881 0.115292 0.010648 8 1 0 -4.186918 1.168498 -1.217920 9 1 0 -4.661718 -0.492590 -1.642679 10 6 0 -1.520396 -0.270212 -1.782416 11 1 0 -1.315531 0.784243 -1.968207 12 1 0 -0.588761 -0.798973 -1.594690 13 1 0 -2.009890 -0.700415 -2.658725 14 6 0 -2.053503 0.472349 1.079209 15 1 0 -1.111112 0.015004 1.382450 16 1 0 -2.785002 0.274459 1.869476 17 6 0 -1.880276 1.977750 0.845889 18 1 0 -2.859276 2.440237 0.687935 19 1 0 -1.291124 2.152453 -0.056430 20 6 0 -1.174923 2.637623 2.028988 21 1 0 -0.182947 2.203075 2.180110 22 1 0 -1.047677 3.709646 1.856036 23 1 0 -1.743709 2.510439 2.955501 24 7 0 1.038792 0.087256 0.263839 25 8 0 1.176321 2.391303 -0.585837 26 8 0 0.500383 -1.987514 1.459017 27 16 0 1.932275 1.161759 -0.505794 28 16 0 1.561070 -1.351015 0.706683 29 8 0 3.341878 1.191021 -0.173325 30 8 0 2.932360 -1.438268 1.163284 31 9 0 1.911303 0.580155 -2.049865 32 9 0 1.576333 -2.175827 -0.725524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015568 0.2832424 0.2394294 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0821461664 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0109802101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0346261660 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000025 0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 891. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2048 1087. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-12 for 2303 2301. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405955 A.U. after 8 cycles NFock= 8 Conv=0.33D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000021731 0.000006303 0.000019361 2 6 0.000012408 0.000017019 -0.000000876 3 1 -0.000016240 -0.000006153 -0.000002180 4 1 -0.000009168 0.000003938 -0.000001430 5 1 -0.000005869 0.000002412 0.000001616 6 6 -0.000011548 0.000007187 -0.000000797 7 1 0.000000080 0.000012654 0.000002839 8 1 0.000003556 0.000007582 0.000001864 9 1 -0.000004589 0.000012128 0.000002817 10 6 -0.000012971 -0.000004880 -0.000021910 11 1 0.000005861 -0.000004404 0.000000343 12 1 -0.000006382 0.000004564 0.000018867 13 1 -0.000007006 -0.000001459 0.000003308 14 6 -0.000023410 -0.000019195 0.000009959 15 1 0.000018082 0.000010730 -0.000016426 16 1 0.000004851 0.000003024 0.000001402 17 6 0.000007020 0.000021359 -0.000004298 18 1 0.000007770 0.000006286 0.000002648 19 1 0.000012056 -0.000007335 0.000001416 20 6 0.000009925 0.000001426 -0.000002146 21 1 0.000005119 -0.000000096 -0.000002351 22 1 0.000011279 0.000000810 -0.000000553 23 1 0.000006715 0.000003201 -0.000002929 24 7 -0.000008442 -0.000013290 0.000013384 25 8 -0.000004980 0.000007819 -0.000006244 26 8 -0.000004723 0.000006572 0.000005962 27 16 0.000036695 -0.000020821 -0.000010461 28 16 -0.000020024 -0.000032389 -0.000028094 29 8 -0.000012983 -0.000007645 -0.000008166 30 8 -0.000008159 -0.000006324 0.000000115 31 9 -0.000005236 -0.000004522 0.000007995 32 9 -0.000001417 -0.000006503 0.000014961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036695 RMS 0.000011216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017472 RMS 0.000004485 Search for a local minimum. Step number 46 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -1.72D-07 DEPred=-3.43D-08 R= 5.00D+00 Trust test= 5.00D+00 RLast= 1.72D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00046 0.00078 0.00156 0.00183 Eigenvalues --- 0.00245 0.00332 0.00420 0.00546 0.00893 Eigenvalues --- 0.01134 0.01275 0.01982 0.02429 0.02646 Eigenvalues --- 0.03479 0.03781 0.03986 0.04076 0.04450 Eigenvalues --- 0.04529 0.04830 0.05187 0.05392 0.05494 Eigenvalues --- 0.05514 0.05635 0.06114 0.06124 0.06192 Eigenvalues --- 0.06463 0.06628 0.06816 0.07404 0.08295 Eigenvalues --- 0.08475 0.08938 0.09640 0.10734 0.10868 Eigenvalues --- 0.11179 0.11384 0.12232 0.12622 0.13088 Eigenvalues --- 0.13798 0.14463 0.14905 0.15782 0.15915 Eigenvalues --- 0.16034 0.16057 0.16119 0.16415 0.16507 Eigenvalues --- 0.17024 0.18807 0.18999 0.21449 0.23484 Eigenvalues --- 0.24831 0.25135 0.25691 0.25868 0.29451 Eigenvalues --- 0.29684 0.30337 0.32727 0.33764 0.34091 Eigenvalues --- 0.34278 0.34378 0.34539 0.34633 0.34650 Eigenvalues --- 0.34676 0.34700 0.34708 0.34721 0.34780 Eigenvalues --- 0.35162 0.36059 0.37160 0.40885 0.44600 Eigenvalues --- 0.48714 0.81327 0.90300 0.99003 1.01447 Eigenvalue 1 is 7.64D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48907 -0.45509 -0.45341 -0.45289 0.14299 D39 D38 D37 D40 R20 1 -0.09389 -0.09327 -0.09325 0.08530 0.08476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-7.95689739D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.96535 -1.19560 -0.28270 0.52126 -0.00830 Iteration 1 RMS(Cart)= 0.00041359 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40525 0.00000 0.00002 -0.00001 0.00002 3.40527 R2 3.40939 0.00001 0.00005 0.00000 0.00004 3.40944 R3 3.41111 0.00000 -0.00004 0.00001 -0.00003 3.41108 R4 3.42396 -0.00001 -0.00002 -0.00001 -0.00004 3.42392 R5 2.06342 -0.00001 -0.00001 0.00000 -0.00001 2.06341 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06301 0.00000 -0.00001 0.00001 0.00000 2.06301 R8 4.82942 0.00000 0.00019 -0.00025 -0.00006 4.82937 R9 2.06258 0.00000 0.00000 0.00000 0.00000 2.06258 R10 2.06238 0.00000 -0.00001 0.00000 0.00000 2.06238 R11 2.06288 0.00000 0.00000 0.00000 -0.00001 2.06288 R12 2.06003 0.00000 -0.00001 0.00000 -0.00001 2.06002 R13 2.05518 0.00000 -0.00001 0.00001 0.00000 2.05517 R14 2.06370 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11931 0.00000 0.00024 0.00021 0.00046 5.11977 R16 2.06077 0.00000 -0.00001 0.00000 -0.00002 2.06076 R17 2.06903 0.00000 -0.00002 0.00000 -0.00002 2.06902 R18 2.89731 0.00001 0.00003 0.00002 0.00005 2.89736 R19 4.58180 -0.00001 -0.00085 -0.00037 -0.00122 4.58058 R20 4.85952 0.00000 -0.00153 -0.00013 -0.00167 4.85786 R21 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 -0.00002 0.00001 -0.00001 2.06300 R23 2.88620 0.00000 0.00002 -0.00001 0.00002 2.88621 R24 4.79022 -0.00001 -0.00016 0.00035 0.00019 4.79042 R25 2.06637 0.00000 0.00000 0.00000 -0.00001 2.06636 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 -0.00001 0.00000 0.00000 2.06847 R28 3.01481 0.00002 0.00005 0.00000 0.00005 3.01487 R29 3.01025 0.00000 -0.00001 0.00001 0.00000 3.01025 R30 2.73172 0.00001 0.00004 -0.00001 0.00003 2.73175 R31 2.73599 -0.00001 -0.00001 0.00000 -0.00001 2.73598 R32 2.73741 -0.00002 -0.00001 -0.00001 -0.00002 2.73739 R33 3.11825 -0.00001 -0.00009 0.00001 -0.00008 3.11817 R34 2.73621 0.00000 -0.00001 0.00000 -0.00001 2.73620 R35 3.12335 -0.00002 -0.00002 -0.00001 -0.00004 3.12331 A1 1.90746 0.00000 0.00000 0.00001 0.00001 1.90747 A2 1.89772 -0.00001 -0.00006 -0.00005 -0.00011 1.89761 A3 1.89862 0.00000 0.00007 0.00004 0.00011 1.89873 A4 1.88980 0.00000 0.00001 0.00000 0.00002 1.88982 A5 1.90950 -0.00001 0.00001 -0.00003 -0.00002 1.90949 A6 1.96020 0.00001 -0.00004 0.00003 -0.00001 1.96019 A7 1.90262 0.00001 -0.00001 0.00006 0.00005 1.90267 A8 1.91434 0.00000 0.00000 0.00001 0.00001 1.91435 A9 1.91162 0.00000 -0.00002 -0.00003 -0.00005 1.91157 A10 1.90943 0.00000 -0.00002 0.00001 -0.00001 1.90942 A11 1.91418 0.00000 0.00002 -0.00002 0.00000 1.91418 A12 1.91159 0.00000 0.00002 -0.00003 0.00000 1.91159 A13 2.58543 -0.00001 -0.00034 -0.00013 -0.00047 2.58496 A14 1.91398 0.00000 -0.00003 0.00001 -0.00002 1.91396 A15 1.91505 0.00000 0.00001 -0.00003 -0.00003 1.91502 A16 1.91001 0.00001 0.00000 0.00002 0.00002 1.91004 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91006 0.00000 0.00001 0.00001 0.00002 1.91008 A19 1.90533 0.00000 0.00002 -0.00001 0.00001 1.90534 A20 1.92436 0.00001 -0.00001 0.00003 0.00003 1.92439 A21 1.91958 -0.00001 -0.00001 -0.00005 -0.00007 1.91952 A22 1.88958 0.00000 0.00006 -0.00002 0.00004 1.88961 A23 1.91635 0.00000 -0.00001 -0.00001 -0.00002 1.91633 A24 1.90554 0.00000 -0.00009 0.00005 -0.00004 1.90550 A25 1.90811 0.00001 0.00007 -0.00001 0.00006 1.90817 A26 2.98094 0.00001 -0.00041 -0.00009 -0.00050 2.98043 A27 1.85727 0.00000 -0.00008 0.00000 -0.00008 1.85719 A28 1.84702 0.00000 0.00011 -0.00001 0.00010 1.84712 A29 1.99890 0.00000 -0.00001 0.00000 -0.00001 1.99889 A30 1.87638 0.00000 0.00006 0.00001 0.00007 1.87645 A31 1.93527 0.00000 -0.00013 -0.00001 -0.00014 1.93513 A32 1.94206 0.00000 0.00007 0.00001 0.00007 1.94213 A33 2.24654 0.00000 0.00019 0.00018 0.00037 2.24692 A34 2.63915 0.00000 0.00025 -0.00009 0.00017 2.63932 A35 1.02544 0.00000 0.00028 0.00005 0.00034 1.02577 A36 1.91334 0.00000 0.00005 -0.00001 0.00004 1.91338 A37 1.92184 0.00000 -0.00004 0.00000 -0.00004 1.92181 A38 1.93747 0.00000 0.00000 -0.00001 -0.00001 1.93746 A39 1.87119 0.00000 0.00005 -0.00002 0.00004 1.87122 A40 1.92028 0.00000 0.00001 -0.00001 0.00000 1.92028 A41 1.89851 0.00000 -0.00007 0.00005 -0.00003 1.89849 A42 2.36458 0.00000 0.00034 -0.00009 0.00025 2.36482 A43 1.93298 0.00000 -0.00001 0.00000 -0.00001 1.93297 A44 1.93355 0.00000 -0.00003 0.00002 -0.00001 1.93354 A45 1.94497 0.00000 0.00002 -0.00002 0.00000 1.94497 A46 1.88172 0.00000 -0.00001 0.00001 -0.00001 1.88172 A47 1.88414 0.00000 0.00003 0.00000 0.00003 1.88417 A48 1.88421 0.00000 0.00001 0.00000 0.00000 1.88421 A49 2.40274 0.00000 0.00032 -0.00003 0.00029 2.40303 A50 1.70677 0.00000 -0.00025 0.00002 -0.00023 1.70654 A51 2.16350 0.00001 0.00001 0.00001 0.00002 2.16352 A52 2.00130 0.00000 -0.00014 -0.00001 -0.00016 2.00114 A53 1.16477 0.00000 0.00020 0.00013 0.00033 1.16510 A54 2.12210 -0.00001 -0.00051 -0.00013 -0.00064 2.12146 A55 1.67225 0.00000 0.00001 -0.00006 -0.00005 1.67220 A56 1.88252 0.00000 -0.00003 0.00000 -0.00003 1.88250 A57 2.03517 0.00001 -0.00004 0.00004 0.00000 2.03517 A58 1.77921 0.00000 0.00002 -0.00001 0.00001 1.77922 A59 2.09949 -0.00001 0.00001 -0.00001 0.00000 2.09949 A60 1.81454 0.00000 0.00003 -0.00003 0.00000 1.81454 A61 1.80725 0.00000 0.00003 -0.00001 0.00002 1.80727 A62 1.87674 0.00000 -0.00002 -0.00001 -0.00003 1.87671 A63 2.04046 -0.00001 -0.00006 0.00000 -0.00005 2.04040 A64 1.78514 0.00001 0.00009 0.00001 0.00010 1.78524 A65 2.09841 0.00000 0.00001 -0.00001 0.00000 2.09841 A66 1.81074 0.00000 0.00000 0.00002 0.00002 1.81076 A67 1.80744 0.00000 0.00001 -0.00001 0.00000 1.80744 A68 1.58780 -0.00001 -0.00004 0.00002 -0.00002 1.58778 D1 -3.10522 0.00000 0.00000 -0.00006 -0.00006 -3.10529 D2 -1.01494 0.00000 -0.00003 -0.00001 -0.00004 -1.01497 D3 1.08353 0.00000 -0.00001 -0.00005 -0.00007 1.08346 D4 1.11839 0.00000 0.00001 -0.00004 -0.00003 1.11837 D5 -3.07450 0.00001 -0.00001 0.00001 0.00000 -3.07450 D6 -0.97604 0.00000 0.00001 -0.00004 -0.00003 -0.97607 D7 -1.02135 0.00000 0.00006 -0.00007 -0.00001 -1.02136 D8 1.06894 0.00000 0.00003 -0.00002 0.00001 1.06895 D9 -3.11578 0.00000 0.00005 -0.00007 -0.00002 -3.11580 D10 1.15230 0.00001 0.00010 0.00009 0.00019 1.15249 D11 -3.03329 0.00000 0.00008 0.00008 0.00016 -3.03313 D12 -0.94307 0.00000 0.00011 0.00006 0.00017 -0.94290 D13 -3.06636 0.00000 0.00003 0.00004 0.00008 -3.06628 D14 -0.96877 0.00000 0.00002 0.00003 0.00005 -0.96872 D15 1.12145 -0.00001 0.00004 0.00001 0.00006 1.12151 D16 -0.92484 0.00000 0.00000 0.00006 0.00006 -0.92477 D17 1.17275 0.00000 -0.00001 0.00004 0.00003 1.17279 D18 -3.02021 0.00000 0.00001 0.00003 0.00004 -3.02017 D19 -2.98902 0.00000 -0.00026 -0.00008 -0.00034 -2.98936 D20 -0.87325 0.00000 -0.00029 -0.00010 -0.00039 -0.87364 D21 1.21062 0.00000 -0.00018 -0.00015 -0.00033 1.21029 D22 1.22345 0.00000 -0.00023 -0.00007 -0.00030 1.22315 D23 -2.94396 0.00000 -0.00027 -0.00009 -0.00035 -2.94431 D24 -0.86009 0.00000 -0.00015 -0.00014 -0.00029 -0.86038 D25 -0.88692 0.00000 -0.00024 -0.00004 -0.00028 -0.88721 D26 1.22885 0.00000 -0.00027 -0.00007 -0.00034 1.22851 D27 -2.97047 0.00000 -0.00016 -0.00012 -0.00027 -2.97074 D28 0.97057 0.00000 0.00004 0.00003 0.00007 0.97064 D29 -1.02212 0.00000 -0.00004 0.00002 -0.00002 -1.02215 D30 3.11525 0.00000 -0.00019 0.00001 -0.00018 3.11507 D31 3.05317 0.00000 0.00009 0.00004 0.00014 3.05331 D32 1.06048 0.00000 0.00001 0.00003 0.00004 1.06052 D33 -1.08534 0.00000 -0.00014 0.00003 -0.00011 -1.08545 D34 -1.13101 0.00000 0.00010 0.00004 0.00014 -1.13087 D35 -3.12370 0.00000 0.00001 0.00003 0.00005 -3.12366 D36 1.01367 0.00000 -0.00014 0.00003 -0.00011 1.01356 D37 0.49251 0.00000 0.00079 0.00045 0.00123 0.49374 D38 -1.60082 0.00000 0.00080 0.00040 0.00119 -1.59963 D39 2.58536 0.00000 0.00077 0.00043 0.00120 2.58656 D40 0.04370 0.00000 -0.00104 -0.00052 -0.00156 0.04214 D41 -1.39175 -0.00001 -0.00146 -0.00060 -0.00205 -1.39380 D42 -0.12703 0.00000 0.00327 0.00102 0.00429 -0.12274 D43 1.99354 0.00000 0.00325 0.00102 0.00427 1.99781 D44 -2.19955 0.00000 0.00317 0.00108 0.00425 -2.19530 D45 -0.74336 0.00000 -0.00362 -0.00099 -0.00461 -0.74797 D46 1.23174 0.00000 0.00010 -0.00008 0.00003 1.23177 D47 -0.41752 0.00000 -0.00114 -0.00046 -0.00160 -0.41912 D48 -3.07887 0.00000 0.00022 -0.00008 0.00014 -3.07873 D49 1.55506 0.00000 -0.00103 -0.00046 -0.00149 1.55357 D50 -0.95240 0.00000 0.00025 -0.00007 0.00019 -0.95221 D51 -2.60165 0.00000 -0.00099 -0.00045 -0.00144 -2.60310 D52 1.18412 0.00000 0.00016 -0.00013 0.00003 1.18415 D53 -0.87047 0.00000 0.00009 -0.00011 -0.00002 -0.87049 D54 -2.97394 0.00000 0.00021 -0.00016 0.00005 -2.97389 D55 -2.99710 0.00000 -0.00005 -0.00014 -0.00019 -2.99728 D56 1.23150 0.00000 -0.00012 -0.00011 -0.00024 1.23126 D57 -0.87197 0.00000 0.00000 -0.00017 -0.00017 -0.87214 D58 -0.90953 0.00000 -0.00002 -0.00013 -0.00015 -0.90967 D59 -2.96412 0.00000 -0.00009 -0.00010 -0.00020 -2.96431 D60 1.21560 0.00000 0.00003 -0.00016 -0.00013 1.21547 D61 0.72006 0.00000 -0.00085 0.00002 -0.00083 0.71923 D62 -2.58050 0.00000 -0.00032 0.00009 -0.00023 -2.58072 D63 -3.01778 0.00000 -0.00036 -0.00004 -0.00040 -3.01818 D64 -0.03516 0.00000 0.00018 0.00003 0.00021 -0.03495 D65 -0.09134 0.00001 0.00133 0.00056 0.00189 -0.08945 D66 2.03727 0.00000 0.00074 0.00042 0.00116 2.03843 D67 -2.09009 0.00001 0.00040 0.00010 0.00050 -2.08958 D68 0.03852 0.00000 -0.00019 -0.00003 -0.00022 0.03830 D69 -1.55422 0.00000 -0.00002 0.00020 0.00018 -1.55404 D70 2.64847 0.00000 -0.00009 0.00022 0.00013 2.64861 D71 0.57254 0.00000 -0.00009 0.00022 0.00013 0.57267 D72 1.04815 0.00000 0.00000 0.00000 0.00000 1.04815 D73 3.13534 0.00000 -0.00004 0.00002 -0.00002 3.13532 D74 -1.04961 0.00000 -0.00004 0.00001 -0.00003 -1.04964 D75 -3.11397 0.00000 0.00007 -0.00003 0.00004 -3.11393 D76 -1.02678 0.00000 0.00003 -0.00001 0.00002 -1.02676 D77 1.07145 0.00000 0.00003 -0.00002 0.00001 1.07147 D78 -1.06908 0.00000 0.00010 -0.00003 0.00007 -1.06901 D79 1.01811 0.00000 0.00006 -0.00001 0.00005 1.01816 D80 3.11634 0.00000 0.00006 -0.00002 0.00004 3.11639 D81 1.25610 0.00000 -0.00054 0.00008 -0.00045 1.25565 D82 -0.06722 0.00000 0.00041 0.00023 0.00065 -0.06658 D83 2.35789 0.00000 0.00035 0.00027 0.00062 2.35851 D84 -1.97147 0.00000 0.00038 0.00027 0.00065 -1.97082 D85 -3.01858 0.00000 -0.00022 0.00015 -0.00007 -3.01865 D86 -0.59347 0.00000 -0.00028 0.00018 -0.00010 -0.59357 D87 1.36035 0.00000 -0.00025 0.00018 -0.00007 1.36029 D88 0.05600 0.00000 -0.00029 -0.00005 -0.00034 0.05567 D89 -2.36651 0.00000 -0.00022 -0.00003 -0.00025 -2.36676 D90 1.95657 0.00000 -0.00026 -0.00003 -0.00029 1.95628 D91 3.06871 0.00000 0.00018 0.00001 0.00019 3.06890 D92 0.64620 0.00000 0.00025 0.00003 0.00028 0.64647 D93 -1.31391 0.00000 0.00021 0.00003 0.00024 -1.31367 D94 -0.25330 0.00000 0.00023 -0.00024 -0.00001 -0.25331 D95 -2.64708 0.00000 0.00032 -0.00030 0.00002 -2.64706 D96 1.62654 0.00000 0.00025 -0.00026 -0.00001 1.62653 D97 1.10293 0.00001 0.00058 0.00018 0.00077 1.10369 D98 -2.78617 0.00000 0.00048 0.00017 0.00065 -2.78553 D99 -0.77983 0.00000 0.00050 0.00017 0.00066 -0.77917 D100 -0.05258 0.00000 0.00026 0.00005 0.00031 -0.05227 D101 2.34150 -0.00001 0.00016 0.00003 0.00019 2.34169 D102 -1.93534 -0.00001 0.00017 0.00003 0.00021 -1.93513 D103 -0.58643 0.00000 0.00038 0.00005 0.00043 -0.58600 D104 1.36402 0.00000 0.00039 0.00005 0.00044 1.36446 D105 -2.71461 0.00000 0.00041 0.00005 0.00045 -2.71415 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001694 0.000006 NO RMS Displacement 0.000414 0.000004 NO Predicted change in Energy=-1.863457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160705 -0.597332 -0.028777 2 6 0 0.105053 -2.343468 0.412899 3 1 0 1.084312 -2.646720 0.788875 4 1 0 -0.646411 -2.502797 1.188494 5 1 0 -0.149436 -2.934891 -0.468724 6 6 0 -1.470665 -0.073108 -0.593529 7 1 0 -2.179486 -0.122425 0.234991 8 1 0 -1.419704 0.951305 -0.966432 9 1 0 -1.805436 -0.731041 -1.397708 10 6 0 1.327365 -0.380557 -1.388987 11 1 0 1.497584 0.680018 -1.574893 12 1 0 2.269730 -0.868818 -1.151676 13 1 0 0.898818 -0.837310 -2.283593 14 6 0 0.627030 0.360729 1.436657 15 1 0 1.571627 -0.055107 1.788825 16 1 0 -0.132969 0.138817 2.192906 17 6 0 0.749930 1.870208 1.197654 18 1 0 -0.238291 2.290916 0.988602 19 1 0 1.374383 2.062159 0.323008 20 6 0 1.369968 2.567347 2.406891 21 1 0 2.370349 2.175059 2.609443 22 1 0 1.461715 3.642362 2.230085 23 1 0 0.762782 2.423868 3.306254 24 7 0 3.767879 0.097006 0.774524 25 8 0 3.852786 2.397936 -0.090385 26 8 0 3.256800 -1.988560 1.962827 27 16 0 4.653173 1.201005 0.037818 28 16 0 4.325948 -1.315189 1.255948 29 8 0 6.042790 1.290539 0.436933 30 8 0 5.675983 -1.342623 1.778608 31 9 0 4.730065 0.606808 -1.499626 32 9 0 4.443771 -2.149992 -0.165643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801989 0.000000 3 H 2.391986 1.091910 0.000000 4 H 2.400829 1.091618 1.782081 0.000000 5 H 2.398734 1.091699 1.785142 1.783272 0.000000 6 C 1.804196 2.941142 3.881034 3.123841 3.154524 7 H 2.402417 3.191207 4.163080 2.987584 3.539249 8 H 2.403157 3.883679 4.721968 4.143972 4.118715 9 H 2.399492 3.086776 4.098977 3.342289 2.909004 10 C 1.805064 2.931528 3.152404 3.878543 3.090703 11 H 2.410258 3.877103 4.101875 4.728988 4.123573 12 H 2.404702 3.050953 2.886501 4.080461 3.253836 13 H 2.384658 3.188988 3.570495 4.149333 2.965204 14 C 1.811861 2.938235 3.110222 3.143727 3.885163 15 H 2.363977 3.046409 2.820254 3.357272 4.043729 16 H 2.358821 3.063791 3.348477 2.872384 4.065984 17 C 2.817814 4.334372 4.547698 4.590537 5.164752 18 H 3.088080 4.682610 5.115607 4.815206 5.425934 19 H 2.944429 4.585721 4.740751 5.066705 5.283880 20 C 4.172528 5.449047 5.466816 5.590763 6.391586 21 H 4.419149 5.511212 5.312053 5.744760 6.475802 22 H 4.976956 6.401005 6.463132 6.579672 7.289694 23 H 4.540108 5.615301 5.670225 5.544616 6.618074 24 N 3.760200 4.416218 3.837938 5.139679 5.107194 25 O 4.754670 6.064628 5.821177 6.774621 6.678321 26 O 3.935455 3.530120 2.555591 4.012367 4.290738 27 S 4.839496 5.778354 5.301495 6.567176 6.358245 28 S 4.417588 4.425386 3.535440 5.112662 5.062311 29 O 6.195148 6.961559 6.341323 7.726555 7.551036 30 O 5.851529 5.822553 4.874801 6.454991 6.443705 31 F 4.948980 5.809701 5.395757 6.767727 6.116856 32 F 4.557865 4.381394 3.527578 5.279025 4.669633 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.091364 1.781455 0.000000 9 H 1.091628 1.782143 1.779066 0.000000 10 C 2.925107 3.873233 3.082011 3.152357 0.000000 11 H 3.215708 4.176175 2.992389 3.596168 1.090117 12 H 3.864614 4.719690 4.118141 4.084911 1.087552 13 H 3.009115 4.041074 3.210856 2.847644 1.092060 14 C 2.951304 3.090950 3.211345 3.891334 3.004037 15 H 3.864127 4.060761 4.189554 4.692061 3.203758 16 H 3.098155 2.844277 3.506742 4.055405 3.902855 17 C 3.451935 3.671346 3.199213 4.475746 3.477081 18 H 3.100080 3.187535 2.648104 4.157240 3.903970 19 H 3.673379 4.172546 3.271632 4.568817 2.983287 20 C 4.903440 4.954860 4.666173 5.952943 4.806313 21 H 5.483308 5.622939 5.352471 6.476098 4.858644 22 H 5.511476 5.604673 5.075636 6.554526 5.412911 23 H 5.141156 4.957136 5.018718 6.219040 5.498076 24 N 5.416904 5.975817 5.538210 6.038717 3.296203 25 O 5.890530 6.545715 5.537088 6.596595 3.972926 26 O 5.705510 6.001757 6.252444 6.204900 4.188443 27 S 6.286760 6.962440 6.160414 6.892545 3.949444 28 S 6.209996 6.692213 6.564182 6.706489 4.106181 29 O 7.705413 8.345242 7.600876 8.309473 5.325578 30 O 7.636314 8.098150 7.946453 8.150746 5.465319 31 F 6.303360 7.161185 6.182445 6.671807 3.544785 32 F 6.283079 6.938232 6.681290 6.525641 3.786747 11 12 13 14 15 11 H 0.000000 12 H 1.781633 0.000000 13 H 1.778499 1.778097 0.000000 14 C 3.151070 3.302986 3.917835 0.000000 15 H 3.443906 3.129859 4.201083 1.090507 0.000000 16 H 4.141004 4.239637 4.696430 1.094877 1.762536 17 C 3.108466 3.915535 4.412698 1.533217 2.175203 18 H 3.489952 4.566715 4.667556 2.162212 3.069200 19 H 2.351069 3.401025 3.927780 2.166475 2.582700 20 C 4.408276 5.027942 5.815007 2.522394 2.701840 21 H 4.528303 4.839558 5.931405 2.776036 2.506992 22 H 4.822305 5.695607 6.384168 3.477836 3.725328 23 H 5.235126 5.743328 6.473035 2.787537 3.016976 24 N 3.318720 2.624407 4.296107 3.220699 2.423936 25 O 3.271389 3.782075 4.899276 4.109449 3.840903 26 O 4.767768 3.453731 4.991747 3.565348 2.570666 27 S 3.581900 3.373405 4.861981 4.344265 3.760288 28 S 4.471482 3.197488 4.949943 4.064892 3.075394 29 O 5.007901 4.628442 6.195922 5.585199 4.861036 30 O 5.726785 4.518143 6.291115 5.339500 4.301574 31 F 3.234186 2.889946 4.168757 5.051456 4.607360 32 F 4.321453 2.709265 4.333074 4.841342 4.056809 16 17 18 19 20 16 H 0.000000 17 C 2.183518 0.000000 18 H 2.468395 1.094202 0.000000 19 H 3.076991 1.091693 1.759564 0.000000 20 C 2.863977 1.527319 2.162049 2.144248 0.000000 21 H 3.253672 2.170677 3.073362 2.496493 1.093471 22 H 3.849575 2.170963 2.501541 2.478227 1.093314 23 H 2.695064 2.180114 2.528109 3.066699 1.094585 24 N 4.150924 3.525806 4.572579 3.129619 3.810142 25 O 5.118913 3.400773 4.232325 2.534979 3.525545 26 O 4.008641 4.664760 5.610588 4.758238 4.951123 27 S 5.355352 4.126544 5.100816 3.401967 4.273035 28 S 4.782673 4.789370 5.823037 4.581331 5.013639 29 O 6.523028 5.378576 6.384127 4.733117 5.229363 30 O 6.009179 5.909805 6.986084 5.675833 5.850160 31 F 6.123961 4.971215 5.806209 4.086642 5.513151 32 F 5.634531 5.627171 6.555582 5.234705 6.190273 21 22 23 24 25 21 H 0.000000 22 H 1.767061 0.000000 23 H 1.769668 1.769570 0.000000 24 N 3.104564 4.472874 4.566679 0.000000 25 O 3.088100 3.556739 4.591944 2.459585 0.000000 26 O 4.305767 5.916168 5.243515 2.454150 4.879778 27 S 3.573978 4.577298 5.226204 1.595398 1.445580 28 S 4.223523 5.807761 5.557019 1.592955 3.977914 29 O 4.357637 5.452771 6.115221 2.591082 2.510082 30 O 4.898121 6.543238 6.376497 2.592600 4.561685 31 F 4.991204 5.814416 6.491342 2.521400 2.442073 32 F 5.541321 6.941436 6.820847 2.527794 4.586783 26 27 28 29 30 26 O 0.000000 27 S 3.978548 0.000000 28 S 1.447820 2.814632 0.000000 29 O 4.565368 1.448566 3.226167 0.000000 30 O 2.510701 3.247543 1.447937 2.977949 0.000000 31 F 4.571108 1.650066 3.383869 2.437415 3.929613 32 F 2.442406 3.363692 1.652785 3.841512 2.439325 31 32 31 F 0.000000 32 F 3.075942 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628300 -0.451886 -0.369277 2 6 0 -2.734336 -2.198551 0.060938 3 1 0 -1.751434 -2.545007 0.386729 4 1 0 -3.453605 -2.334782 0.870705 5 1 0 -3.054928 -2.770499 -0.811932 6 6 0 -4.262000 0.143694 -0.850352 7 1 0 -4.931653 0.115129 0.011073 8 1 0 -4.186980 1.168785 -1.217280 9 1 0 -4.661727 -0.492201 -1.642506 10 6 0 -1.520374 -0.269418 -1.782592 11 1 0 -1.315871 0.785130 -1.968234 12 1 0 -0.588546 -0.797867 -1.594957 13 1 0 -2.009769 -0.699614 -2.658959 14 6 0 -2.053212 0.472067 1.079317 15 1 0 -1.110669 0.014766 1.382127 16 1 0 -2.784497 0.273843 1.869686 17 6 0 -1.880051 1.977569 0.846433 18 1 0 -2.859059 2.440111 0.688714 19 1 0 -1.290954 2.152523 -0.055869 20 6 0 -1.174570 2.637084 2.029666 21 1 0 -0.182571 2.202505 2.180526 22 1 0 -1.047352 3.709159 1.857021 23 1 0 -1.743256 2.509616 2.956198 24 7 0 1.038745 0.087408 0.264000 25 8 0 1.176438 2.391330 -0.586025 26 8 0 0.500101 -1.987179 1.459325 27 16 0 1.932234 1.161666 -0.506029 28 16 0 1.560826 -1.350937 0.706835 29 8 0 3.341913 1.190750 -0.173909 30 8 0 2.932131 -1.438317 1.163353 31 9 0 1.910761 0.579888 -2.049981 32 9 0 1.575884 -2.175905 -0.725262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015578 0.2832657 0.2394688 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1279512344 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0567809406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0804271451 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000016 0.000018 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1793 611. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 5.46D-13 for 2303 2301. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405958 A.U. after 8 cycles NFock= 8 Conv=0.26D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002419 0.000003755 0.000010578 2 6 0.000006646 0.000018509 0.000002961 3 1 -0.000011984 -0.000006340 0.000000043 4 1 -0.000010175 0.000003769 -0.000000931 5 1 -0.000006965 0.000002109 0.000000970 6 6 -0.000004068 0.000003122 0.000005207 7 1 -0.000000374 0.000011783 0.000001882 8 1 0.000003219 0.000008799 0.000000381 9 1 -0.000004528 0.000011091 0.000001971 10 6 -0.000008347 0.000005328 -0.000021163 11 1 0.000006675 -0.000000587 0.000001654 12 1 -0.000006312 -0.000000813 0.000013017 13 1 -0.000005264 -0.000005624 0.000005589 14 6 -0.000006172 -0.000005675 0.000002191 15 1 0.000010659 0.000007158 -0.000004321 16 1 0.000001418 0.000004176 0.000001129 17 6 0.000004654 0.000012371 0.000003487 18 1 0.000006776 0.000005552 0.000000190 19 1 0.000010094 -0.000005766 -0.000002082 20 6 0.000007749 0.000000866 -0.000005823 21 1 0.000006676 -0.000001338 -0.000000671 22 1 0.000010774 0.000001474 -0.000000915 23 1 0.000007302 0.000003096 -0.000001802 24 7 -0.000000319 -0.000009168 -0.000009503 25 8 0.000003863 -0.000007048 -0.000002169 26 8 -0.000008935 -0.000000729 0.000005446 27 16 0.000007268 -0.000007263 0.000008573 28 16 -0.000011598 -0.000016745 -0.000014044 29 8 -0.000004790 -0.000011302 -0.000005077 30 8 -0.000001127 -0.000009658 -0.000000118 31 9 -0.000001686 -0.000010574 -0.000005530 32 9 -0.000003547 -0.000004330 0.000008881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021163 RMS 0.000007137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011965 RMS 0.000002502 Search for a local minimum. Step number 47 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -3.18D-08 DEPred=-1.86D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.06D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00047 0.00078 0.00139 0.00179 Eigenvalues --- 0.00244 0.00327 0.00408 0.00536 0.00900 Eigenvalues --- 0.01047 0.01252 0.01959 0.02413 0.02578 Eigenvalues --- 0.03284 0.03639 0.03944 0.04061 0.04470 Eigenvalues --- 0.04539 0.04845 0.05194 0.05412 0.05494 Eigenvalues --- 0.05526 0.05627 0.06096 0.06135 0.06225 Eigenvalues --- 0.06460 0.06754 0.06872 0.07398 0.08268 Eigenvalues --- 0.08390 0.08889 0.09612 0.10733 0.10885 Eigenvalues --- 0.10969 0.11388 0.12169 0.12768 0.13120 Eigenvalues --- 0.13682 0.14181 0.14802 0.15590 0.15818 Eigenvalues --- 0.16004 0.16053 0.16071 0.16174 0.16454 Eigenvalues --- 0.16677 0.18468 0.18985 0.21320 0.23467 Eigenvalues --- 0.24719 0.25035 0.25211 0.25890 0.29350 Eigenvalues --- 0.29591 0.29843 0.32598 0.33685 0.34080 Eigenvalues --- 0.34269 0.34372 0.34540 0.34626 0.34649 Eigenvalues --- 0.34677 0.34698 0.34704 0.34722 0.34792 Eigenvalues --- 0.35032 0.35493 0.37367 0.41282 0.44263 Eigenvalues --- 0.48388 0.81156 0.91076 0.98525 1.01104 Eigenvalue 1 is 7.91D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48868 -0.45351 -0.45238 -0.45206 0.14713 D39 D37 D38 R20 D40 1 -0.09440 -0.09410 -0.09320 0.09227 0.08802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.45791134D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46752 -0.22718 -0.64792 0.32249 0.08509 Iteration 1 RMS(Cart)= 0.00031068 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40527 0.00000 0.00000 0.00000 0.00000 3.40527 R2 3.40944 0.00000 0.00003 -0.00001 0.00002 3.40946 R3 3.41108 0.00000 -0.00002 0.00002 0.00000 3.41108 R4 3.42392 -0.00001 -0.00003 -0.00001 -0.00003 3.42389 R5 2.06341 0.00000 -0.00001 0.00000 -0.00001 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06301 0.00000 0.00000 0.00001 0.00001 2.06302 R8 4.82937 0.00000 -0.00024 0.00056 0.00031 4.82968 R9 2.06258 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00001 0.00000 2.06238 R11 2.06288 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 -0.00001 0.00000 0.00000 2.06002 R13 2.05517 0.00000 0.00000 0.00000 0.00000 2.05517 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11977 0.00000 0.00002 0.00020 0.00022 5.11999 R16 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06075 R17 2.06902 0.00000 -0.00001 0.00000 -0.00001 2.06901 R18 2.89736 0.00000 0.00004 -0.00001 0.00003 2.89739 R19 4.58058 0.00000 -0.00065 -0.00002 -0.00067 4.57991 R20 4.85786 0.00000 -0.00077 -0.00051 -0.00128 4.85657 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 -0.00001 0.00000 -0.00001 2.06299 R23 2.88621 0.00000 0.00000 -0.00001 -0.00001 2.88621 R24 4.79042 -0.00001 -0.00033 -0.00019 -0.00052 4.78989 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01487 0.00000 0.00003 -0.00002 0.00001 3.01488 R29 3.01025 0.00000 -0.00001 -0.00001 -0.00001 3.01024 R30 2.73175 0.00000 0.00002 -0.00001 0.00002 2.73176 R31 2.73598 0.00000 -0.00001 0.00000 0.00000 2.73598 R32 2.73739 -0.00001 -0.00001 0.00000 -0.00001 2.73738 R33 3.11817 0.00000 -0.00006 0.00002 -0.00003 3.11814 R34 2.73620 0.00000 0.00000 0.00001 0.00000 2.73621 R35 3.12331 -0.00001 -0.00005 -0.00001 -0.00005 3.12326 A1 1.90747 0.00000 0.00002 -0.00001 0.00002 1.90749 A2 1.89761 0.00000 -0.00010 -0.00001 -0.00011 1.89750 A3 1.89873 0.00000 0.00007 0.00002 0.00009 1.89882 A4 1.88982 0.00000 0.00001 0.00001 0.00001 1.88984 A5 1.90949 0.00000 -0.00002 -0.00002 -0.00004 1.90945 A6 1.96019 0.00000 0.00002 0.00001 0.00003 1.96022 A7 1.90267 0.00001 0.00002 0.00006 0.00008 1.90276 A8 1.91435 0.00000 0.00002 0.00000 0.00003 1.91438 A9 1.91157 0.00000 -0.00003 -0.00002 -0.00005 1.91152 A10 1.90942 0.00000 0.00000 0.00001 0.00000 1.90943 A11 1.91418 0.00000 -0.00001 -0.00002 -0.00003 1.91415 A12 1.91159 0.00000 0.00000 -0.00003 -0.00003 1.91156 A13 2.58496 -0.00001 -0.00008 -0.00026 -0.00034 2.58461 A14 1.91396 0.00000 -0.00001 0.00001 0.00000 1.91397 A15 1.91502 0.00000 -0.00003 -0.00002 -0.00004 1.91497 A16 1.91004 0.00000 0.00002 0.00002 0.00003 1.91007 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91008 0.00000 0.00002 0.00001 0.00002 1.91010 A19 1.90534 0.00000 0.00001 -0.00002 -0.00001 1.90533 A20 1.92439 0.00001 0.00004 0.00003 0.00007 1.92446 A21 1.91952 -0.00001 -0.00008 -0.00004 -0.00012 1.91940 A22 1.88961 0.00000 0.00000 -0.00002 -0.00002 1.88960 A23 1.91633 0.00000 0.00000 -0.00001 -0.00002 1.91631 A24 1.90550 0.00000 -0.00001 0.00006 0.00005 1.90554 A25 1.90817 0.00000 0.00004 -0.00001 0.00003 1.90820 A26 2.98043 0.00001 -0.00015 -0.00009 -0.00024 2.98019 A27 1.85719 0.00000 -0.00003 0.00001 -0.00002 1.85717 A28 1.84712 0.00000 0.00006 -0.00001 0.00005 1.84718 A29 1.99889 0.00000 -0.00002 -0.00001 -0.00003 1.99886 A30 1.87645 0.00000 0.00004 0.00000 0.00004 1.87649 A31 1.93513 0.00000 -0.00010 0.00001 -0.00009 1.93504 A32 1.94213 0.00000 0.00006 0.00000 0.00006 1.94218 A33 2.24692 0.00000 0.00017 -0.00012 0.00005 2.24697 A34 2.63932 0.00000 0.00003 0.00016 0.00019 2.63951 A35 1.02577 0.00000 0.00016 0.00007 0.00023 1.02600 A36 1.91338 0.00000 0.00003 0.00000 0.00003 1.91341 A37 1.92181 0.00000 -0.00005 -0.00002 -0.00007 1.92174 A38 1.93746 0.00000 -0.00001 0.00001 0.00000 1.93746 A39 1.87122 0.00000 0.00004 -0.00001 0.00003 1.87125 A40 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A41 1.89849 0.00000 -0.00002 0.00001 0.00000 1.89849 A42 2.36482 0.00000 0.00017 0.00020 0.00037 2.36519 A43 1.93297 0.00000 0.00000 0.00001 0.00001 1.93298 A44 1.93354 0.00000 0.00000 0.00001 0.00000 1.93354 A45 1.94497 0.00000 0.00000 0.00000 -0.00001 1.94496 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88171 A47 1.88417 0.00000 0.00001 -0.00001 0.00001 1.88417 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40303 0.00000 0.00010 0.00008 0.00018 2.40321 A50 1.70654 0.00000 -0.00009 -0.00013 -0.00022 1.70633 A51 2.16352 0.00000 0.00003 0.00001 0.00004 2.16355 A52 2.00114 0.00000 -0.00006 0.00001 -0.00005 2.00109 A53 1.16510 0.00000 0.00014 0.00004 0.00018 1.16528 A54 2.12146 0.00000 -0.00022 -0.00023 -0.00044 2.12101 A55 1.67220 0.00000 -0.00004 0.00005 0.00002 1.67222 A56 1.88250 0.00000 -0.00002 0.00001 -0.00001 1.88249 A57 2.03517 0.00000 0.00000 -0.00002 -0.00002 2.03515 A58 1.77922 0.00000 0.00001 0.00000 0.00002 1.77924 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81454 0.00000 0.00000 0.00000 0.00001 1.81454 A61 1.80727 0.00000 0.00002 0.00000 0.00002 1.80729 A62 1.87671 0.00000 -0.00003 0.00001 -0.00002 1.87669 A63 2.04040 0.00000 -0.00004 0.00002 -0.00002 2.04038 A64 1.78524 0.00000 0.00006 -0.00003 0.00003 1.78527 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81076 0.00000 0.00002 0.00000 0.00002 1.81078 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58778 0.00000 0.00000 -0.00005 -0.00005 1.58773 D1 -3.10529 0.00000 0.00020 -0.00002 0.00018 -3.10511 D2 -1.01497 0.00000 0.00022 0.00003 0.00025 -1.01472 D3 1.08346 0.00000 0.00022 -0.00002 0.00020 1.08366 D4 1.11837 0.00000 0.00024 -0.00002 0.00021 1.11858 D5 -3.07450 0.00000 0.00026 0.00003 0.00029 -3.07422 D6 -0.97607 0.00000 0.00026 -0.00002 0.00023 -0.97584 D7 -1.02136 0.00000 0.00023 -0.00004 0.00019 -1.02117 D8 1.06895 0.00000 0.00025 0.00001 0.00026 1.06922 D9 -3.11580 0.00000 0.00025 -0.00003 0.00021 -3.11559 D10 1.15249 0.00000 0.00015 -0.00004 0.00010 1.15260 D11 -3.03313 0.00000 0.00012 -0.00005 0.00007 -3.03306 D12 -0.94290 0.00000 0.00012 -0.00007 0.00005 -0.94285 D13 -3.06628 0.00000 0.00004 -0.00006 -0.00001 -3.06630 D14 -0.96872 0.00000 0.00001 -0.00006 -0.00004 -0.96877 D15 1.12151 0.00000 0.00002 -0.00008 -0.00007 1.12144 D16 -0.92477 0.00000 0.00006 -0.00005 0.00001 -0.92476 D17 1.17279 0.00000 0.00003 -0.00005 -0.00002 1.17277 D18 -3.02017 0.00000 0.00004 -0.00008 -0.00004 -3.02021 D19 -2.98936 0.00000 -0.00009 -0.00009 -0.00018 -2.98954 D20 -0.87364 0.00000 -0.00012 -0.00012 -0.00023 -0.87387 D21 1.21029 0.00000 -0.00011 -0.00016 -0.00027 1.21002 D22 1.22315 0.00000 -0.00006 -0.00008 -0.00014 1.22301 D23 -2.94431 0.00000 -0.00009 -0.00011 -0.00019 -2.94451 D24 -0.86038 0.00000 -0.00008 -0.00016 -0.00024 -0.86062 D25 -0.88721 0.00000 -0.00005 -0.00007 -0.00013 -0.88733 D26 1.22851 0.00000 -0.00008 -0.00010 -0.00018 1.22834 D27 -2.97074 0.00000 -0.00007 -0.00015 -0.00022 -2.97096 D28 0.97064 0.00000 0.00004 -0.00003 0.00001 0.97065 D29 -1.02215 0.00000 -0.00002 -0.00003 -0.00005 -1.02220 D30 3.11507 0.00000 -0.00013 -0.00002 -0.00014 3.11492 D31 3.05331 0.00000 0.00010 -0.00004 0.00006 3.05337 D32 1.06052 0.00000 0.00003 -0.00004 0.00000 1.06052 D33 -1.08545 0.00000 -0.00007 -0.00003 -0.00009 -1.08554 D34 -1.13087 0.00000 0.00011 -0.00003 0.00007 -1.13080 D35 -3.12366 0.00000 0.00004 -0.00003 0.00001 -3.12365 D36 1.01356 0.00000 -0.00006 -0.00002 -0.00008 1.01348 D37 0.49374 0.00000 0.00000 0.00024 0.00023 0.49397 D38 -1.59963 0.00000 -0.00004 0.00019 0.00015 -1.59948 D39 2.58656 0.00000 -0.00003 0.00023 0.00020 2.58676 D40 0.04214 0.00000 -0.00024 -0.00026 -0.00050 0.04164 D41 -1.39380 0.00000 -0.00040 -0.00047 -0.00087 -1.39467 D42 -0.12274 0.00000 0.00103 0.00094 0.00198 -0.12076 D43 1.99781 0.00000 0.00104 0.00094 0.00198 1.99979 D44 -2.19530 0.00000 0.00105 0.00100 0.00205 -2.19326 D45 -0.74797 0.00000 -0.00116 -0.00112 -0.00228 -0.75025 D46 1.23177 0.00000 -0.00002 -0.00003 -0.00005 1.23171 D47 -0.41912 0.00000 -0.00074 -0.00011 -0.00085 -0.41997 D48 -3.07873 0.00000 0.00005 -0.00003 0.00002 -3.07871 D49 1.55357 0.00000 -0.00066 -0.00012 -0.00078 1.55279 D50 -0.95221 0.00000 0.00009 -0.00003 0.00006 -0.95215 D51 -2.60310 0.00000 -0.00063 -0.00011 -0.00074 -2.60384 D52 1.18415 0.00000 0.00002 0.00002 0.00004 1.18420 D53 -0.87049 0.00000 -0.00002 0.00005 0.00003 -0.87045 D54 -2.97389 0.00000 0.00004 0.00004 0.00008 -2.97381 D55 -2.99728 0.00000 -0.00011 0.00003 -0.00008 -2.99736 D56 1.23126 0.00000 -0.00015 0.00006 -0.00009 1.23117 D57 -0.87214 0.00000 -0.00009 0.00005 -0.00004 -0.87219 D58 -0.90967 0.00000 -0.00008 0.00004 -0.00005 -0.90972 D59 -2.96431 0.00000 -0.00012 0.00006 -0.00006 -2.96437 D60 1.21547 0.00000 -0.00007 0.00005 -0.00001 1.21545 D61 0.71923 0.00000 -0.00036 0.00007 -0.00029 0.71894 D62 -2.58072 0.00000 -0.00005 -0.00023 -0.00028 -2.58101 D63 -3.01818 0.00000 -0.00022 0.00030 0.00008 -3.01810 D64 -0.03495 0.00000 0.00009 0.00000 0.00009 -0.03486 D65 -0.08945 0.00000 0.00078 0.00018 0.00096 -0.08849 D66 2.03843 0.00000 0.00054 -0.00010 0.00044 2.03887 D67 -2.08958 0.00001 0.00015 0.00028 0.00043 -2.08916 D68 0.03830 0.00000 -0.00010 0.00000 -0.00010 0.03820 D69 -1.55404 0.00000 -0.00002 0.00002 -0.00001 -1.55404 D70 2.64861 0.00000 -0.00006 0.00004 -0.00002 2.64858 D71 0.57267 0.00000 -0.00007 0.00003 -0.00005 0.57262 D72 1.04815 0.00000 -0.00001 -0.00003 -0.00005 1.04811 D73 3.13532 0.00000 -0.00002 -0.00002 -0.00004 3.13528 D74 -1.04964 0.00000 -0.00002 -0.00003 -0.00005 -1.04969 D75 -3.11393 0.00000 0.00002 -0.00002 0.00000 -3.11393 D76 -1.02676 0.00000 0.00002 -0.00001 0.00000 -1.02676 D77 1.07147 0.00000 0.00001 -0.00001 0.00000 1.07146 D78 -1.06901 0.00000 0.00006 -0.00002 0.00004 -1.06897 D79 1.01816 0.00000 0.00005 -0.00001 0.00004 1.01820 D80 3.11639 0.00000 0.00005 -0.00002 0.00003 3.11642 D81 1.25565 0.00000 -0.00010 -0.00045 -0.00055 1.25510 D82 -0.06658 0.00000 0.00027 -0.00041 -0.00014 -0.06671 D83 2.35851 0.00000 0.00024 -0.00041 -0.00017 2.35833 D84 -1.97082 0.00000 0.00027 -0.00042 -0.00015 -1.97097 D85 -3.01865 0.00000 -0.00009 -0.00004 -0.00013 -3.01879 D86 -0.59357 0.00000 -0.00012 -0.00005 -0.00017 -0.59374 D87 1.36029 0.00000 -0.00009 -0.00005 -0.00014 1.36014 D88 0.05567 0.00000 -0.00015 0.00000 -0.00015 0.05552 D89 -2.36676 0.00000 -0.00008 -0.00003 -0.00011 -2.36687 D90 1.95628 0.00000 -0.00011 -0.00002 -0.00012 1.95616 D91 3.06890 0.00000 0.00011 -0.00024 -0.00012 3.06878 D92 0.64647 0.00000 0.00018 -0.00026 -0.00008 0.64639 D93 -1.31367 0.00000 0.00015 -0.00025 -0.00009 -1.31376 D94 -0.25331 0.00000 0.00000 0.00048 0.00048 -0.25283 D95 -2.64706 0.00000 0.00004 0.00049 0.00053 -2.64654 D96 1.62653 0.00000 0.00001 0.00049 0.00050 1.62702 D97 1.10369 0.00000 0.00031 0.00011 0.00043 1.10412 D98 -2.78553 0.00000 0.00023 0.00015 0.00038 -2.78515 D99 -0.77917 0.00000 0.00024 0.00015 0.00039 -0.77878 D100 -0.05227 0.00000 0.00014 0.00000 0.00013 -0.05214 D101 2.34169 0.00000 0.00005 0.00003 0.00008 2.34177 D102 -1.93513 0.00000 0.00007 0.00003 0.00010 -1.93504 D103 -0.58600 0.00000 0.00014 0.00019 0.00034 -0.58566 D104 1.36446 0.00000 0.00014 0.00019 0.00033 1.36479 D105 -2.71415 0.00000 0.00016 0.00019 0.00035 -2.71381 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001575 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-1.431597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160781 -0.597295 -0.028791 2 6 0 0.105276 -2.343517 0.412567 3 1 0 1.084485 -2.646805 0.788634 4 1 0 -0.646321 -2.503113 1.187979 5 1 0 -0.149007 -2.934771 -0.469234 6 6 0 -1.470647 -0.073061 -0.593399 7 1 0 -2.179418 -0.122474 0.235155 8 1 0 -1.419695 0.951402 -0.966171 9 1 0 -1.805456 -0.730875 -1.397656 10 6 0 1.327366 -0.380391 -1.389044 11 1 0 1.497495 0.680182 -1.575032 12 1 0 2.269771 -0.868522 -1.151623 13 1 0 0.898876 -0.837298 -2.283596 14 6 0 0.627097 0.360655 1.436697 15 1 0 1.571753 -0.055136 1.788742 16 1 0 -0.132837 0.138675 2.192986 17 6 0 0.750024 1.870154 1.197743 18 1 0 -0.238178 2.290922 0.988732 19 1 0 1.374474 2.062051 0.323087 20 6 0 1.370156 2.567225 2.406968 21 1 0 2.370520 2.174873 2.609475 22 1 0 1.461963 3.642239 2.230185 23 1 0 0.762988 2.423764 3.306345 24 7 0 3.767621 0.097115 0.774478 25 8 0 3.852451 2.397756 -0.091218 26 8 0 3.256484 -1.988003 1.963491 27 16 0 4.652921 1.200923 0.037481 28 16 0 4.325637 -1.314952 1.256315 29 8 0 6.042466 1.290702 0.436763 30 8 0 5.675698 -1.342263 1.778920 31 9 0 4.730046 0.606216 -1.499735 32 9 0 4.443356 -2.150237 -0.164969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801991 0.000000 3 H 2.392050 1.091906 0.000000 4 H 2.400851 1.091618 1.782081 0.000000 5 H 2.398698 1.091703 1.785121 1.783256 0.000000 6 C 1.804206 2.941169 3.881091 3.123776 3.154605 7 H 2.402427 3.191291 4.163130 2.987592 3.539456 8 H 2.403133 3.883677 4.722007 4.143929 4.118729 9 H 2.399526 3.086814 4.099074 3.342144 2.909114 10 C 1.805064 2.931412 3.152445 3.878458 3.090402 11 H 2.410313 3.877059 4.101992 4.729011 4.123305 12 H 2.404610 3.050794 2.886484 4.080345 3.253540 13 H 2.384644 3.188698 3.570345 4.149024 2.964685 14 C 1.811843 2.938314 3.110307 3.143982 3.885195 15 H 2.363939 3.046490 2.820354 3.357583 4.043732 16 H 2.358847 3.063963 3.348579 2.872760 4.066171 17 C 2.817782 4.334423 4.547763 4.590788 5.164723 18 H 3.088093 4.682729 5.115723 4.815501 5.426000 19 H 2.944315 4.585620 4.740692 5.066792 5.283654 20 C 4.172493 5.449123 5.466875 5.591104 6.391584 21 H 4.419085 5.511224 5.312055 5.745044 6.475718 22 H 4.976917 6.401064 6.463176 6.580001 7.289661 23 H 4.540109 5.615471 5.670354 5.545066 6.618205 24 N 3.759885 4.415930 3.837775 5.139558 5.106773 25 O 4.754224 6.064222 5.820942 6.774497 6.677604 26 O 3.935306 3.530137 2.555757 4.012312 4.290908 27 S 4.839143 5.777960 5.301225 6.567001 6.357613 28 S 4.417301 4.425077 3.535198 5.112412 5.061993 29 O 6.194795 6.961204 6.341085 7.726399 7.550483 30 O 5.851248 5.822287 4.874601 6.454820 6.443405 31 F 4.948767 5.809159 5.395266 6.767352 6.116018 32 F 4.557480 4.380622 3.526749 5.278238 4.668819 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781452 0.000000 9 H 1.091625 1.782154 1.779058 0.000000 10 C 2.925129 3.873252 3.082019 3.152379 0.000000 11 H 3.215719 4.176209 2.992369 3.596114 1.090115 12 H 3.864595 4.719643 4.118091 4.084967 1.087551 13 H 3.009229 4.041160 3.211048 2.847741 1.092058 14 C 2.951259 3.090897 3.211248 3.891312 3.004055 15 H 3.864080 4.060721 4.189442 4.692047 3.203724 16 H 3.098146 2.844256 3.506680 4.055426 3.902892 17 C 3.451906 3.671345 3.199111 4.475704 3.477031 18 H 3.100086 3.187596 2.648007 4.157219 3.903929 19 H 3.673332 4.172533 3.271561 4.568737 2.983142 20 C 4.903414 4.954869 4.666071 5.952910 4.806244 21 H 5.483263 5.622911 5.352369 6.476052 4.858570 22 H 5.511469 5.604718 5.075554 6.554494 5.412808 23 H 5.141135 4.957145 5.018600 6.219026 5.498045 24 N 5.416594 5.975480 5.537862 6.038454 3.296010 25 O 5.890033 6.545344 5.536516 6.595986 3.972217 26 O 5.705301 6.001365 6.252173 6.204911 4.188724 27 S 6.286424 6.962134 6.160052 6.892177 3.949031 28 S 6.209721 6.691824 6.563889 6.706341 4.106210 29 O 7.705060 8.344884 7.600473 8.309137 5.325250 30 O 7.636034 8.097774 7.946133 8.150589 5.465271 31 F 6.303289 7.161112 6.182488 6.671658 3.544556 32 F 6.282805 6.937800 6.681127 6.525470 3.786833 11 12 13 14 15 11 H 0.000000 12 H 1.781620 0.000000 13 H 1.778526 1.778115 0.000000 14 C 3.151223 3.302825 3.917849 0.000000 15 H 3.444007 3.129628 4.201009 1.090501 0.000000 16 H 4.141156 4.239503 4.696461 1.094874 1.762556 17 C 3.108541 3.915290 4.412729 1.533231 2.175145 18 H 3.489975 4.566510 4.667631 2.162245 3.069178 19 H 2.351075 3.400674 3.927750 2.166437 2.582546 20 C 4.408340 5.027647 5.815004 2.522402 2.701781 21 H 4.528396 4.839242 5.931362 2.776025 2.506904 22 H 4.822315 5.695274 6.384164 3.477847 3.725253 23 H 5.235210 5.743085 6.473055 2.787556 3.016980 24 N 3.318679 2.624095 4.295887 3.220385 2.423582 25 O 3.270715 3.781257 4.898541 4.109406 3.840900 26 O 4.768060 3.454095 4.992012 3.564742 2.569987 27 S 3.581631 3.372829 4.861543 4.344090 3.760079 28 S 4.471630 3.197506 4.949931 4.064406 3.074816 29 O 5.007675 4.628007 6.195584 5.584898 4.860700 30 O 5.726837 4.518058 6.291030 5.339047 4.301065 31 F 3.234273 2.889462 4.168457 5.051448 4.607199 32 F 4.321764 2.709382 4.333097 4.840842 4.056173 16 17 18 19 20 16 H 0.000000 17 C 2.183569 0.000000 18 H 2.468500 1.094201 0.000000 19 H 3.076993 1.091690 1.759577 0.000000 20 C 2.864024 1.527316 2.162053 2.144243 0.000000 21 H 3.253669 2.170679 3.073366 2.496478 1.093471 22 H 3.849641 2.170963 2.501548 2.478240 1.093314 23 H 2.695126 2.180104 2.528104 3.066689 1.094584 24 N 4.150599 3.525437 4.572211 3.129198 3.809765 25 O 5.118941 3.400711 4.232133 2.534702 3.525825 26 O 4.007858 4.664127 5.609993 4.757712 4.950254 27 S 5.355190 4.126340 5.100571 3.401665 4.272914 28 S 4.782089 4.788876 5.822571 4.580876 5.013000 29 O 6.522719 5.378178 6.383698 4.732658 5.228930 30 O 6.008636 5.909285 6.985582 5.675327 5.849465 31 F 6.123922 4.971368 5.806372 4.086808 5.513324 32 F 5.633881 5.626831 6.555279 5.234463 6.189820 21 22 23 24 25 21 H 0.000000 22 H 1.767060 0.000000 23 H 1.769671 1.769567 0.000000 24 N 3.104220 4.472477 4.566341 0.000000 25 O 3.088614 3.556977 4.592265 2.459588 0.000000 26 O 4.304854 5.915324 5.242564 2.454125 4.879742 27 S 3.573945 4.577138 5.226126 1.595404 1.445588 28 S 4.222843 5.807133 5.556356 1.592948 3.977933 29 O 4.357250 5.452257 6.114837 2.591066 2.510079 30 O 4.897374 6.542512 6.375791 2.592580 4.561731 31 F 4.991358 5.814646 6.491490 2.521407 2.442070 32 F 5.540827 6.941056 6.820310 2.527800 4.586812 26 27 28 29 30 26 O 0.000000 27 S 3.978542 0.000000 28 S 1.447820 2.814658 0.000000 29 O 4.565359 1.448558 3.226237 0.000000 30 O 2.510705 3.247534 1.447939 2.977988 0.000000 31 F 4.571137 1.650048 3.383822 2.437415 3.929429 32 F 2.442402 3.363804 1.652758 3.841783 2.439302 31 32 31 F 0.000000 32 F 3.076008 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628129 -0.451731 -0.369354 2 6 0 -2.734080 -2.198558 0.060232 3 1 0 -1.751229 -2.545134 0.386036 4 1 0 -3.453489 -2.335169 0.869811 5 1 0 -3.054502 -2.770181 -0.812918 6 6 0 -4.261871 0.143992 -0.850145 7 1 0 -4.931461 0.115197 0.011319 8 1 0 -4.186829 1.169194 -1.216763 9 1 0 -4.661670 -0.491631 -1.642477 10 6 0 -1.520296 -0.268916 -1.782697 11 1 0 -1.315860 0.785661 -1.968235 12 1 0 -0.588431 -0.797298 -1.595064 13 1 0 -2.009670 -0.699101 -2.659079 14 6 0 -2.052996 0.471839 1.079444 15 1 0 -1.110406 0.014502 1.382031 16 1 0 -2.784208 0.273427 1.869830 17 6 0 -1.879765 1.977394 0.846869 18 1 0 -2.858740 2.440052 0.689291 19 1 0 -1.290687 2.152436 -0.055425 20 6 0 -1.174152 2.636610 2.030186 21 1 0 -0.182184 2.201914 2.180906 22 1 0 -1.046845 3.708708 1.857748 23 1 0 -1.742803 2.509014 2.956721 24 7 0 1.038613 0.087430 0.263931 25 8 0 1.176230 2.391217 -0.586478 26 8 0 0.499926 -1.986909 1.459618 27 16 0 1.932102 1.161608 -0.506220 28 16 0 1.560632 -1.350882 0.706919 29 8 0 3.341735 1.190839 -0.173952 30 8 0 2.931971 -1.438260 1.163340 31 9 0 1.910803 0.579580 -2.050062 32 9 0 1.575529 -2.176081 -0.725014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015607 0.2832875 0.2395023 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1700145608 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0988398529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1224857464 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000007 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2436. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 2422 1035. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2436. Iteration 1 A^-1*A deviation from orthogonality is 7.60D-13 for 2340 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405961 A.U. after 7 cycles NFock= 7 Conv=0.79D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006964 0.000002299 0.000002323 2 6 -0.000002065 0.000011878 0.000003149 3 1 -0.000008166 -0.000002029 0.000001802 4 1 -0.000008972 0.000005219 0.000000852 5 1 -0.000008179 0.000003103 0.000001315 6 6 0.000000706 0.000003775 0.000006302 7 1 -0.000000795 0.000010836 0.000001804 8 1 0.000001960 0.000008233 -0.000000047 9 1 -0.000003833 0.000008891 0.000002148 10 6 -0.000004242 0.000006384 -0.000010928 11 1 0.000002182 -0.000001038 0.000000895 12 1 -0.000005113 -0.000002576 0.000005439 13 1 -0.000003829 -0.000003948 0.000003776 14 6 0.000002876 0.000002602 0.000000847 15 1 0.000005189 0.000004321 0.000001842 16 1 -0.000000035 0.000005240 0.000000772 17 6 0.000004194 0.000004019 0.000002771 18 1 0.000006262 0.000005156 -0.000000864 19 1 0.000008637 -0.000000712 -0.000003052 20 6 0.000006056 0.000001249 -0.000004209 21 1 0.000007335 -0.000001773 -0.000000980 22 1 0.000010714 0.000001388 -0.000001562 23 1 0.000007883 0.000003512 -0.000000495 24 7 0.000000780 -0.000006205 -0.000019094 25 8 0.000010104 -0.000014316 -0.000000249 26 8 -0.000009581 -0.000006195 0.000003307 27 16 -0.000006451 -0.000000949 0.000017874 28 16 -0.000003233 -0.000005617 -0.000000523 29 8 0.000003801 -0.000011082 -0.000005704 30 8 -0.000001282 -0.000012264 -0.000000610 31 9 -0.000000553 -0.000012464 -0.000010606 32 9 -0.000005385 -0.000006936 0.000001704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019094 RMS 0.000006151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009843 RMS 0.000001589 Search for a local minimum. Step number 48 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -3.64D-08 DEPred=-1.43D-08 R= 2.54D+00 Trust test= 2.54D+00 RLast= 5.30D-03 DXMaxT set to 2.76D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00044 0.00075 0.00159 0.00180 Eigenvalues --- 0.00243 0.00322 0.00402 0.00526 0.00892 Eigenvalues --- 0.00989 0.01220 0.01727 0.02239 0.02634 Eigenvalues --- 0.03231 0.03685 0.03931 0.04057 0.04488 Eigenvalues --- 0.04537 0.04870 0.05196 0.05419 0.05494 Eigenvalues --- 0.05527 0.05619 0.06059 0.06133 0.06212 Eigenvalues --- 0.06456 0.06594 0.06764 0.07394 0.08263 Eigenvalues --- 0.08425 0.08936 0.09657 0.10728 0.10796 Eigenvalues --- 0.10945 0.11391 0.12020 0.12508 0.13177 Eigenvalues --- 0.13615 0.14161 0.14711 0.15504 0.15808 Eigenvalues --- 0.15970 0.16048 0.16061 0.16181 0.16469 Eigenvalues --- 0.16635 0.18279 0.19003 0.21161 0.23499 Eigenvalues --- 0.24580 0.24916 0.25195 0.25922 0.29368 Eigenvalues --- 0.29540 0.29848 0.32549 0.33709 0.34084 Eigenvalues --- 0.34267 0.34372 0.34539 0.34622 0.34649 Eigenvalues --- 0.34677 0.34689 0.34704 0.34720 0.34772 Eigenvalues --- 0.35000 0.35565 0.37192 0.41329 0.44367 Eigenvalues --- 0.48927 0.81190 0.92094 0.98632 1.00834 Eigenvalue 1 is 8.62D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48494 -0.45638 -0.45479 -0.45444 0.15747 D39 D37 D38 D40 R20 1 -0.10883 -0.10874 -0.10820 0.10320 0.07972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.29621491D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90397 0.48131 -0.54694 0.00255 0.15911 Iteration 1 RMS(Cart)= 0.00012990 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40527 0.00000 0.00000 -0.00001 -0.00001 3.40526 R2 3.40946 0.00000 0.00001 -0.00001 0.00000 3.40946 R3 3.41108 0.00000 0.00000 0.00001 0.00001 3.41108 R4 3.42389 0.00000 -0.00001 0.00001 -0.00001 3.42388 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06302 0.00000 0.00000 0.00000 0.00001 2.06302 R8 4.82968 0.00000 -0.00031 -0.00015 -0.00046 4.82922 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 -0.00001 2.06001 R13 2.05517 0.00000 0.00000 0.00000 0.00001 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11999 0.00000 -0.00010 0.00021 0.00010 5.12009 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00002 -0.00001 0.00001 2.89740 R19 4.57991 0.00000 -0.00019 -0.00030 -0.00049 4.57941 R20 4.85657 0.00000 0.00000 0.00001 0.00002 4.85659 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06299 0.00000 0.00000 0.00001 0.00001 2.06300 R23 2.88621 0.00000 0.00000 -0.00001 -0.00001 2.88620 R24 4.78989 0.00000 -0.00021 0.00018 -0.00002 4.78987 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01488 -0.00001 0.00001 -0.00002 -0.00001 3.01486 R29 3.01024 0.00000 0.00000 0.00000 0.00000 3.01024 R30 2.73176 -0.00001 0.00001 -0.00001 0.00000 2.73176 R31 2.73598 0.00000 0.00000 0.00001 0.00001 2.73599 R32 2.73738 0.00000 -0.00001 0.00000 0.00000 2.73737 R33 3.11814 0.00001 -0.00002 0.00003 0.00001 3.11815 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12326 0.00000 -0.00002 -0.00001 -0.00003 3.12323 A1 1.90749 0.00000 0.00002 -0.00002 0.00000 1.90749 A2 1.89750 0.00000 -0.00006 -0.00001 -0.00007 1.89743 A3 1.89882 0.00000 0.00003 0.00002 0.00005 1.89887 A4 1.88984 0.00000 0.00000 0.00002 0.00002 1.88986 A5 1.90945 0.00000 -0.00002 0.00001 -0.00002 1.90943 A6 1.96022 0.00000 0.00003 -0.00002 0.00001 1.96023 A7 1.90276 0.00000 0.00001 0.00003 0.00004 1.90280 A8 1.91438 0.00000 0.00002 0.00000 0.00002 1.91440 A9 1.91152 0.00000 -0.00001 -0.00002 -0.00003 1.91149 A10 1.90943 0.00000 0.00000 0.00001 0.00001 1.90944 A11 1.91415 0.00000 -0.00001 -0.00001 -0.00002 1.91412 A12 1.91156 0.00000 -0.00001 -0.00002 -0.00002 1.91154 A13 2.58461 0.00000 0.00011 -0.00010 0.00001 2.58462 A14 1.91397 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 -0.00002 0.00001 -0.00002 1.91496 A16 1.91007 0.00000 0.00001 0.00000 0.00002 1.91009 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 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0.00014 0.00015 0.71910 D62 -2.58101 0.00000 0.00009 0.00005 0.00014 -2.58086 D63 -3.01810 0.00000 -0.00008 0.00005 -0.00002 -3.01812 D64 -0.03486 0.00000 0.00001 -0.00004 -0.00003 -0.03489 D65 -0.08849 0.00000 0.00009 0.00039 0.00047 -0.08802 D66 2.03887 0.00000 0.00015 0.00041 0.00055 2.03942 D67 -2.08916 0.00000 -0.00007 0.00002 -0.00005 -2.08920 D68 0.03820 0.00000 -0.00001 0.00004 0.00004 0.03824 D69 -1.55404 0.00000 0.00000 0.00006 0.00005 -1.55399 D70 2.64858 0.00000 -0.00001 0.00006 0.00005 2.64864 D71 0.57262 0.00000 -0.00002 0.00006 0.00004 0.57266 D72 1.04811 0.00000 0.00000 -0.00004 -0.00004 1.04806 D73 3.13528 0.00000 0.00000 -0.00003 -0.00003 3.13525 D74 -1.04969 0.00000 0.00000 -0.00003 -0.00003 -1.04972 D75 -3.11393 0.00000 0.00000 -0.00003 -0.00003 -3.11396 D76 -1.02676 0.00000 0.00001 -0.00002 -0.00002 -1.02678 D77 1.07146 0.00000 0.00000 -0.00002 -0.00002 1.07144 D78 -1.06897 0.00000 0.00002 -0.00003 -0.00001 -1.06898 D79 1.01820 0.00000 0.00003 -0.00003 0.00000 1.01820 D80 3.11642 0.00000 0.00002 -0.00003 0.00000 3.11642 D81 1.25510 0.00000 0.00013 0.00018 0.00031 1.25541 D82 -0.06671 0.00000 0.00010 0.00004 0.00014 -0.06658 D83 2.35833 0.00000 0.00010 0.00005 0.00015 2.35848 D84 -1.97097 0.00000 0.00011 0.00004 0.00015 -1.97082 D85 -3.01879 0.00000 0.00000 0.00015 0.00015 -3.01864 D86 -0.59374 0.00000 0.00000 0.00016 0.00016 -0.59358 D87 1.36014 0.00000 0.00001 0.00015 0.00017 1.36031 D88 0.05552 0.00000 -0.00001 0.00006 0.00005 0.05557 D89 -2.36687 0.00000 0.00002 0.00006 0.00008 -2.36679 D90 1.95616 0.00000 0.00001 0.00007 0.00008 1.95624 D91 3.06878 0.00000 0.00005 -0.00002 0.00003 3.06881 D92 0.64639 0.00000 0.00008 -0.00002 0.00006 0.64645 D93 -1.31376 0.00000 0.00007 -0.00002 0.00005 -1.31371 D94 -0.25283 0.00000 -0.00011 -0.00018 -0.00028 -0.25311 D95 -2.64654 0.00000 -0.00011 -0.00019 -0.00030 -2.64684 D96 1.62702 0.00000 -0.00011 -0.00019 -0.00030 1.62672 D97 1.10412 0.00000 0.00001 0.00001 0.00002 1.10414 D98 -2.78515 0.00000 -0.00003 0.00001 -0.00001 -2.78516 D99 -0.77878 0.00000 -0.00002 0.00002 0.00001 -0.77877 D100 -0.05214 0.00000 0.00001 -0.00005 -0.00004 -0.05218 D101 2.34177 0.00000 -0.00002 -0.00005 -0.00007 2.34170 D102 -1.93504 0.00000 -0.00002 -0.00004 -0.00005 -1.93509 D103 -0.58566 0.00000 -0.00004 -0.00003 -0.00008 -0.58574 D104 1.36479 0.00000 -0.00004 -0.00004 -0.00009 1.36470 D105 -2.71381 0.00000 -0.00004 -0.00004 -0.00008 -2.71389 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-5.279325D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160823 -0.597273 -0.028776 2 6 0 0.105393 -2.343514 0.412500 3 1 0 1.084592 -2.646814 0.788577 4 1 0 -0.646242 -2.503209 1.187854 5 1 0 -0.148828 -2.934719 -0.469355 6 6 0 -1.470651 -0.073061 -0.593276 7 1 0 -2.179332 -0.122351 0.235363 8 1 0 -1.419695 0.951361 -0.966164 9 1 0 -1.805575 -0.730948 -1.397424 10 6 0 1.327340 -0.380393 -1.389095 11 1 0 1.497524 0.680162 -1.575125 12 1 0 2.269717 -0.868573 -1.151646 13 1 0 0.898807 -0.837359 -2.283594 14 6 0 0.627195 0.360691 1.436682 15 1 0 1.571934 -0.055003 1.788616 16 1 0 -0.132648 0.138652 2.193043 17 6 0 0.750006 1.870200 1.197688 18 1 0 -0.238222 2.290896 0.988658 19 1 0 1.374454 2.062093 0.323024 20 6 0 1.370078 2.567345 2.406893 21 1 0 2.370455 2.175046 2.609442 22 1 0 1.461835 3.642358 2.230081 23 1 0 0.762893 2.423880 3.306259 24 7 0 3.767613 0.097028 0.774532 25 8 0 3.852496 2.397776 -0.090828 26 8 0 3.256368 -1.988138 1.963388 27 16 0 4.652910 1.200881 0.037614 28 16 0 4.325582 -1.315080 1.256306 29 8 0 6.042505 1.290520 0.436744 30 8 0 5.675607 -1.342439 1.779005 31 9 0 4.729821 0.606392 -1.499703 32 9 0 4.443391 -2.150265 -0.165010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392077 1.091905 0.000000 4 H 2.400862 1.091619 1.782087 0.000000 5 H 2.398676 1.091705 1.785108 1.783245 0.000000 6 C 1.804208 2.941166 3.881107 3.123731 3.154625 7 H 2.402425 3.191381 4.163192 2.987657 3.539631 8 H 2.403123 3.883659 4.722016 4.143921 4.118681 9 H 2.399539 3.086745 4.099050 3.341949 2.909077 10 C 1.805067 2.931339 3.152436 3.878408 3.090239 11 H 2.410353 3.877021 4.101996 4.729020 4.123174 12 H 2.404552 3.050623 2.886369 4.080210 3.253281 13 H 2.384631 3.188563 3.570277 4.148878 2.964443 14 C 1.811840 2.938358 3.110360 3.144119 3.885217 15 H 2.363938 3.046591 2.820472 3.357817 4.043787 16 H 2.358854 3.064008 3.348585 2.872911 4.066231 17 C 2.817760 4.334447 4.547827 4.590895 5.164705 18 H 3.088030 4.682711 5.115745 4.815558 5.425941 19 H 2.944297 4.585617 4.740734 5.066865 5.283595 20 C 4.172480 5.449180 5.466983 5.591254 6.391602 21 H 4.419097 5.511301 5.312187 5.745210 6.475761 22 H 4.976901 6.401109 6.463276 6.580139 7.289659 23 H 4.540079 5.615531 5.670463 5.545224 6.618238 24 N 3.759826 4.415786 3.837638 5.139474 5.106590 25 O 4.754221 6.064152 5.820870 6.774461 6.677528 26 O 3.935177 3.529899 2.555512 4.012121 4.290642 27 S 4.839071 5.777818 5.301093 6.566913 6.357428 28 S 4.417228 4.424893 3.535011 5.112277 5.061767 29 O 6.194727 6.961040 6.340921 7.726311 7.550249 30 O 5.851169 5.822093 4.874398 6.454659 6.443176 31 F 4.948553 5.808941 5.395115 6.767174 6.115742 32 F 4.557492 4.380536 3.526673 5.278180 4.668670 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781452 0.000000 9 H 1.091625 1.782155 1.779059 0.000000 10 C 2.925156 3.873267 3.081987 3.152478 0.000000 11 H 3.215810 4.176261 2.992415 3.596286 1.090112 12 H 3.864578 4.719605 4.118048 4.085015 1.087555 13 H 3.009262 4.041203 3.211012 2.847860 1.092057 14 C 2.951241 3.090808 3.211280 3.891298 3.004068 15 H 3.864072 4.060681 4.189442 4.692048 3.203678 16 H 3.098169 2.844214 3.506790 4.055409 3.902908 17 C 3.451830 3.671151 3.199082 4.475665 3.477057 18 H 3.099949 3.187337 2.647935 4.157105 3.903906 19 H 3.673296 4.172394 3.271544 4.568764 2.983170 20 C 4.903315 4.954626 4.666021 5.952843 4.806299 21 H 5.483200 5.622708 5.352346 6.476033 4.858668 22 H 5.511366 5.604466 5.075497 6.554432 5.412860 23 H 5.140992 4.956852 5.018526 6.218891 5.498081 24 N 5.416571 5.975365 5.537877 6.038490 3.296080 25 O 5.890109 6.545257 5.536635 6.596202 3.972421 26 O 5.705151 6.001172 6.252079 6.204744 4.188691 27 S 6.286410 6.962010 6.160062 6.892266 3.949093 28 S 6.209661 6.691699 6.563866 6.706309 4.106245 29 O 7.705050 8.344780 7.600501 8.309204 5.325262 30 O 7.635970 8.097624 7.946118 8.150565 5.465328 31 F 6.303104 7.160860 6.182250 6.671607 3.544412 32 F 6.282840 6.937809 6.681146 6.525556 3.786899 11 12 13 14 15 11 H 0.000000 12 H 1.781627 0.000000 13 H 1.778556 1.778109 0.000000 14 C 3.151271 3.302788 3.917850 0.000000 15 H 3.443944 3.129527 4.200961 1.090500 0.000000 16 H 4.141230 4.239435 4.696465 1.094873 1.762573 17 C 3.108611 3.915325 4.412748 1.533238 2.175124 18 H 3.490023 4.566498 4.667596 2.162259 3.069175 19 H 2.351138 3.400728 3.927788 2.166424 2.582450 20 C 4.408420 5.027731 5.815048 2.522401 2.701799 21 H 4.528497 4.839375 5.931453 2.776005 2.506892 22 H 4.822393 5.695371 6.384210 3.477851 3.725251 23 H 5.235279 5.743142 6.473068 2.787559 3.017060 24 N 3.318771 2.624165 4.295959 3.220277 2.423322 25 O 3.270968 3.781476 4.898837 4.109205 3.840494 26 O 4.768063 3.454033 4.991917 3.564683 2.569995 27 S 3.581695 3.372920 4.861658 4.343925 3.759743 28 S 4.471679 3.197528 4.949939 4.064334 3.074691 29 O 5.007695 4.628023 6.195622 5.584804 4.860452 30 O 5.726909 4.518114 6.291076 5.338942 4.300897 31 F 3.234019 2.889426 4.168401 5.051165 4.606814 32 F 4.321791 2.709437 4.333151 4.840833 4.056112 16 17 18 19 20 16 H 0.000000 17 C 2.183590 0.000000 18 H 2.468570 1.094200 0.000000 19 H 3.077003 1.091693 1.759586 0.000000 20 C 2.863994 1.527311 2.162046 2.144250 0.000000 21 H 3.253584 2.170676 3.073363 2.496494 1.093470 22 H 3.849637 2.170963 2.501555 2.478254 1.093314 23 H 2.695090 2.180092 2.528080 3.066690 1.094584 24 N 4.150415 3.525500 4.572267 3.129305 3.809888 25 O 5.118699 3.400596 4.232102 2.534689 3.525587 26 O 4.007668 4.664216 5.610025 4.757810 4.950475 27 S 5.354976 4.126308 5.100568 3.401679 4.272902 28 S 4.781907 4.788965 5.822629 4.580990 5.013190 29 O 6.522568 5.378253 6.383799 4.732754 5.229086 30 O 6.008401 5.909359 6.985639 5.675441 5.849635 31 F 6.123623 4.971122 5.806113 4.086550 5.513139 32 F 5.633799 5.626915 6.555331 5.234549 6.189974 21 22 23 24 25 21 H 0.000000 22 H 1.767062 0.000000 23 H 1.769669 1.769567 0.000000 24 N 3.104369 4.472651 4.566424 0.000000 25 O 3.088286 3.556805 4.592007 2.459572 0.000000 26 O 4.305151 5.915569 5.242769 2.454112 4.879693 27 S 3.573919 4.577192 5.226088 1.595396 1.445585 28 S 4.223089 5.807364 5.556517 1.592949 3.977924 29 O 4.357402 5.452498 6.114975 2.591072 2.510077 30 O 4.897587 6.542748 6.375925 2.592580 4.561712 31 F 4.991229 5.814475 6.491306 2.521397 2.442066 32 F 5.541025 6.941226 6.820453 2.527793 4.586865 26 27 28 29 30 26 O 0.000000 27 S 3.978539 0.000000 28 S 1.447823 2.814679 0.000000 29 O 4.565391 1.448556 3.226245 0.000000 30 O 2.510706 3.247588 1.447940 2.978045 0.000000 31 F 4.571176 1.650053 3.383941 2.437416 3.929680 32 F 2.442414 3.363797 1.652741 3.841649 2.439289 31 32 31 F 0.000000 32 F 3.076134 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628060 -0.451795 -0.369312 2 6 0 -2.733871 -2.198629 0.060254 3 1 0 -1.751013 -2.545171 0.386069 4 1 0 -3.453309 -2.335334 0.869793 5 1 0 -3.054224 -2.770250 -0.812926 6 6 0 -4.261872 0.143831 -0.849993 7 1 0 -4.931349 0.115162 0.011563 8 1 0 -4.186875 1.168982 -1.216767 9 1 0 -4.661771 -0.491906 -1.642182 10 6 0 -1.520326 -0.269013 -1.782742 11 1 0 -1.315879 0.785544 -1.968367 12 1 0 -0.588468 -0.797403 -1.595073 13 1 0 -2.009739 -0.699306 -2.659046 14 6 0 -2.052884 0.471863 1.079409 15 1 0 -1.110192 0.014665 1.381886 16 1 0 -2.783985 0.273391 1.869881 17 6 0 -1.879827 1.977430 0.846741 18 1 0 -2.858851 2.439976 0.689142 19 1 0 -1.290772 2.152455 -0.055575 20 6 0 -1.174278 2.636792 2.030008 21 1 0 -0.182275 2.202190 2.180771 22 1 0 -1.047064 3.708890 1.857501 23 1 0 -1.742930 2.509207 2.956545 24 7 0 1.038620 0.087414 0.263939 25 8 0 1.176215 2.391276 -0.586223 26 8 0 0.499906 -1.986941 1.459560 27 16 0 1.932061 1.161639 -0.506185 28 16 0 1.560645 -1.350901 0.706913 29 8 0 3.341734 1.190793 -0.174092 30 8 0 2.931961 -1.438260 1.163412 31 9 0 1.910553 0.579780 -2.050094 32 9 0 1.575644 -2.176055 -0.725025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015536 0.2832975 0.2395032 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1755107589 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.1043353623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1279809384 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000003 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 274. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2437 744. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-12 for 2430 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405959 A.U. after 7 cycles NFock= 7 Conv=0.31D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000007379 0.000002723 -0.000000907 2 6 -0.000007233 0.000006002 0.000003178 3 1 -0.000007322 0.000000513 0.000002794 4 1 -0.000007933 0.000006138 0.000001907 5 1 -0.000008580 0.000003953 0.000001829 6 6 0.000001453 0.000006334 0.000005014 7 1 -0.000001104 0.000010196 0.000001853 8 1 0.000001257 0.000007813 0.000000458 9 1 -0.000003534 0.000008049 0.000002151 10 6 -0.000002182 0.000001680 -0.000003034 11 1 0.000000858 -0.000000363 0.000000172 12 1 -0.000003592 -0.000000126 0.000001735 13 1 -0.000003434 -0.000001307 0.000001688 14 6 0.000005881 0.000005632 -0.000001120 15 1 0.000002599 0.000002361 0.000004109 16 1 -0.000000057 0.000005912 0.000001084 17 6 0.000003522 -0.000000207 0.000000253 18 1 0.000006009 0.000005122 -0.000000940 19 1 0.000006627 0.000000691 -0.000001264 20 6 0.000006409 0.000001480 -0.000001855 21 1 0.000007098 -0.000001549 -0.000000957 22 1 0.000010705 0.000001279 -0.000001790 23 1 0.000008117 0.000003766 -0.000000220 24 7 0.000001797 -0.000008787 -0.000017347 25 8 0.000010326 -0.000010523 -0.000002851 26 8 -0.000007107 -0.000007172 0.000000247 27 16 -0.000008932 -0.000002116 0.000013667 28 16 -0.000002867 0.000000197 0.000006143 29 8 0.000006404 -0.000012865 -0.000003197 30 8 -0.000001642 -0.000011800 -0.000001279 31 9 0.000000436 -0.000012833 -0.000009029 32 9 -0.000006598 -0.000010191 -0.000002496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017347 RMS 0.000005711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007726 RMS 0.000001162 Search for a local minimum. Step number 49 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 2.93D-08 DEPred=-5.28D-09 R=-5.55D+00 Trust test=-5.55D+00 RLast= 1.85D-03 DXMaxT set to 1.38D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00051 0.00091 0.00129 0.00182 Eigenvalues --- 0.00244 0.00332 0.00408 0.00555 0.00703 Eigenvalues --- 0.00969 0.01164 0.01579 0.02215 0.02632 Eigenvalues --- 0.03361 0.03697 0.03960 0.04057 0.04485 Eigenvalues --- 0.04532 0.04852 0.05193 0.05422 0.05495 Eigenvalues --- 0.05524 0.05627 0.05998 0.06117 0.06175 Eigenvalues --- 0.06383 0.06460 0.06768 0.07392 0.08301 Eigenvalues --- 0.08444 0.08935 0.09656 0.10743 0.10824 Eigenvalues --- 0.10957 0.11387 0.11905 0.12492 0.13192 Eigenvalues --- 0.13658 0.14282 0.14673 0.15582 0.15798 Eigenvalues --- 0.15969 0.16047 0.16061 0.16198 0.16453 Eigenvalues --- 0.16612 0.18235 0.19029 0.21027 0.23534 Eigenvalues --- 0.24716 0.24882 0.25219 0.25812 0.29482 Eigenvalues --- 0.29589 0.29792 0.32593 0.33745 0.34088 Eigenvalues --- 0.34271 0.34374 0.34537 0.34623 0.34650 Eigenvalues --- 0.34675 0.34682 0.34704 0.34718 0.34760 Eigenvalues --- 0.35024 0.35600 0.36977 0.40823 0.44577 Eigenvalues --- 0.48917 0.81213 0.91006 0.98789 1.00857 Eigenvalue 1 is 8.22D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48832 -0.45467 -0.45388 -0.45343 0.15254 D37 D39 D38 D40 R20 1 -0.09806 -0.09786 -0.09655 0.09394 0.09127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.33381024D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17245 0.13129 -0.51366 0.16683 0.04310 Iteration 1 RMS(Cart)= 0.00005633 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 -0.00001 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 -0.00001 -0.00001 3.40945 R3 3.41108 0.00000 0.00001 0.00000 0.00001 3.41109 R4 3.42388 0.00000 0.00000 0.00000 0.00000 3.42388 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06302 0.00000 0.00000 0.00000 0.00001 2.06303 R8 4.82922 0.00000 -0.00001 0.00009 0.00009 4.82930 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12009 0.00000 -0.00005 0.00009 0.00005 5.12014 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89740 0.00000 0.00000 0.00000 -0.00001 2.89739 R19 4.57941 0.00000 0.00001 -0.00002 -0.00001 4.57940 R20 4.85659 0.00000 0.00005 -0.00012 -0.00007 4.85652 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88620 0.00000 -0.00001 0.00000 -0.00001 2.88619 R24 4.78987 0.00000 -0.00024 0.00007 -0.00017 4.78970 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01486 -0.00001 -0.00001 0.00000 -0.00002 3.01485 R29 3.01024 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73176 -0.00001 0.00000 0.00000 -0.00001 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73737 0.00000 0.00000 0.00000 0.00000 2.73737 R33 3.11815 0.00001 0.00001 0.00001 0.00002 3.11817 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 -0.00001 0.00001 0.00000 3.12322 A1 1.90749 0.00000 0.00000 -0.00001 -0.00001 1.90748 A2 1.89743 0.00000 -0.00002 0.00001 -0.00002 1.89742 A3 1.89887 0.00000 0.00001 0.00001 0.00002 1.89889 A4 1.88986 0.00000 0.00000 0.00001 0.00001 1.88987 A5 1.90943 0.00000 -0.00001 0.00000 -0.00002 1.90942 A6 1.96023 0.00000 0.00002 -0.00001 0.00001 1.96024 A7 1.90280 0.00000 0.00002 0.00001 0.00003 1.90283 A8 1.91440 0.00000 0.00001 0.00000 0.00001 1.91441 A9 1.91149 0.00000 -0.00001 -0.00001 -0.00001 1.91148 A10 1.90944 0.00000 0.00001 0.00000 0.00001 1.90945 A11 1.91412 0.00000 -0.00002 0.00000 -0.00002 1.91410 A12 1.91154 0.00000 -0.00001 0.00000 -0.00002 1.91152 A13 2.58462 0.00000 0.00004 -0.00005 -0.00001 2.58461 A14 1.91396 0.00000 0.00001 0.00000 0.00001 1.91397 A15 1.91496 0.00000 -0.00001 0.00000 -0.00001 1.91495 A16 1.91009 0.00000 0.00001 0.00000 0.00001 1.91009 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90932 A18 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A19 1.90533 0.00000 -0.00001 -0.00001 -0.00001 1.90532 A20 1.92451 0.00000 0.00003 0.00000 0.00003 1.92454 A21 1.91932 0.00000 -0.00004 -0.00001 -0.00005 1.91927 A22 1.88958 0.00000 -0.00002 0.00001 -0.00001 1.88957 A23 1.91632 0.00000 0.00000 0.00000 0.00000 1.91632 A24 1.90560 0.00000 0.00004 0.00000 0.00004 1.90564 A25 1.90819 0.00000 -0.00001 0.00000 -0.00001 1.90818 A26 2.98025 0.00000 0.00007 -0.00005 0.00002 2.98028 A27 1.85717 0.00000 0.00002 0.00001 0.00002 1.85720 A28 1.84719 0.00000 -0.00001 -0.00001 -0.00001 1.84718 A29 1.99883 0.00000 -0.00001 0.00000 -0.00001 1.99882 A30 1.87652 0.00000 0.00000 0.00000 0.00000 1.87652 A31 1.93500 0.00000 0.00000 0.00001 0.00000 1.93501 A32 1.94221 0.00000 0.00000 -0.00001 0.00000 1.94221 A33 2.24719 0.00000 -0.00004 -0.00002 -0.00005 2.24714 A34 2.63933 0.00000 -0.00003 0.00002 0.00000 2.63933 A35 1.02604 0.00000 -0.00001 0.00002 0.00001 1.02606 A36 1.91342 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 -0.00002 0.00001 -0.00001 1.92170 A38 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A39 1.87126 0.00000 0.00000 0.00000 0.00000 1.87126 A40 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A41 1.89850 0.00000 0.00001 0.00000 0.00001 1.89851 A42 2.36501 0.00000 0.00002 0.00006 0.00008 2.36509 A43 1.93298 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00001 0.00000 0.00001 1.93355 A45 1.94495 0.00000 -0.00001 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88417 0.00000 -0.00001 0.00000 -0.00001 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40309 0.00000 -0.00005 0.00002 -0.00003 2.40307 A50 1.70641 0.00000 0.00001 -0.00003 -0.00002 1.70638 A51 2.16359 0.00000 0.00001 0.00000 0.00001 2.16360 A52 2.00112 0.00000 0.00003 -0.00003 0.00000 2.00111 A53 1.16539 0.00000 -0.00001 0.00002 0.00001 1.16540 A54 2.12106 0.00000 0.00005 -0.00008 -0.00003 2.12103 A55 1.67211 0.00000 0.00000 0.00000 0.00000 1.67211 A56 1.88248 0.00000 0.00000 0.00001 0.00001 1.88249 A57 2.03517 0.00000 0.00000 0.00001 0.00001 2.03518 A58 1.77923 0.00000 0.00000 -0.00001 -0.00001 1.77922 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09948 A60 1.81453 0.00000 0.00000 -0.00001 -0.00001 1.81453 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80728 A62 1.87667 0.00000 0.00000 0.00001 0.00001 1.87668 A63 2.04038 0.00000 0.00001 0.00001 0.00001 2.04040 A64 1.78528 0.00000 -0.00001 -0.00001 -0.00002 1.78525 A65 2.09841 0.00000 0.00000 0.00000 -0.00001 2.09841 A66 1.81081 0.00000 0.00001 0.00000 0.00000 1.81081 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58772 0.00000 -0.00001 -0.00002 -0.00003 1.58770 D1 -3.10504 0.00000 0.00011 0.00001 0.00012 -3.10492 D2 -1.01460 0.00000 0.00014 0.00002 0.00016 -1.01445 D3 1.08375 0.00000 0.00012 0.00001 0.00013 1.08388 D4 1.11867 0.00000 0.00012 0.00001 0.00012 1.11879 D5 -3.07408 0.00000 0.00014 0.00001 0.00016 -3.07392 D6 -0.97573 0.00000 0.00013 0.00001 0.00013 -0.97560 D7 -1.02109 0.00000 0.00010 0.00001 0.00011 -1.02098 D8 1.06935 0.00000 0.00013 0.00002 0.00014 1.06949 D9 -3.11549 0.00000 0.00011 0.00001 0.00012 -3.11537 D10 1.15279 0.00000 0.00002 -0.00002 0.00000 1.15279 D11 -3.03288 0.00000 0.00002 -0.00001 0.00000 -3.03288 D12 -0.94267 0.00000 0.00001 -0.00002 -0.00001 -0.94268 D13 -3.06618 0.00000 0.00000 -0.00001 -0.00002 -3.06619 D14 -0.96866 0.00000 -0.00001 -0.00001 -0.00001 -0.96868 D15 1.12155 0.00000 -0.00002 -0.00001 -0.00003 1.12152 D16 -0.92462 0.00000 0.00001 -0.00002 -0.00001 -0.92463 D17 1.17289 0.00000 0.00001 -0.00001 0.00000 1.17289 D18 -3.02008 0.00000 0.00000 -0.00002 -0.00002 -3.02010 D19 -2.98953 0.00000 0.00004 -0.00004 0.00000 -2.98952 D20 -0.87387 0.00000 0.00004 -0.00005 -0.00001 -0.87387 D21 1.20995 0.00000 -0.00001 -0.00005 -0.00005 1.20990 D22 1.22305 0.00000 0.00005 -0.00003 0.00002 1.22307 D23 -2.94447 0.00000 0.00005 -0.00004 0.00000 -2.94447 D24 -0.86066 0.00000 0.00000 -0.00004 -0.00004 -0.86070 D25 -0.88730 0.00000 0.00005 -0.00003 0.00002 -0.88727 D26 1.22837 0.00000 0.00005 -0.00004 0.00001 1.22838 D27 -2.97100 0.00000 0.00000 -0.00004 -0.00004 -2.97104 D28 0.97073 0.00000 0.00000 -0.00001 -0.00001 0.97072 D29 -1.02216 0.00000 0.00000 -0.00001 -0.00001 -1.02217 D30 3.11495 0.00000 0.00001 0.00000 0.00001 3.11495 D31 3.05347 0.00000 0.00001 -0.00002 -0.00002 3.05346 D32 1.06058 0.00000 0.00000 -0.00002 -0.00002 1.06056 D33 -1.08550 0.00000 0.00001 -0.00001 0.00000 -1.08550 D34 -1.13067 0.00000 0.00001 -0.00002 -0.00001 -1.13068 D35 -3.12356 0.00000 0.00001 -0.00002 -0.00001 -3.12357 D36 1.01354 0.00000 0.00002 -0.00001 0.00001 1.01355 D37 0.49394 0.00000 -0.00031 0.00008 -0.00023 0.49371 D38 -1.59956 0.00000 -0.00034 0.00007 -0.00027 -1.59983 D39 2.58672 0.00000 -0.00032 0.00008 -0.00024 2.58647 D40 0.04154 0.00000 0.00028 -0.00010 0.00019 0.04173 D41 -1.39468 0.00000 0.00032 -0.00015 0.00017 -1.39452 D42 -0.12110 0.00000 -0.00067 0.00064 -0.00003 -0.12113 D43 1.99946 0.00000 -0.00066 0.00063 -0.00003 1.99943 D44 -2.19352 0.00000 -0.00062 0.00064 0.00002 -2.19350 D45 -0.74979 0.00000 0.00069 -0.00070 -0.00002 -0.74981 D46 1.23161 0.00000 -0.00005 -0.00003 -0.00008 1.23153 D47 -0.42044 0.00000 0.00006 -0.00007 0.00000 -0.42045 D48 -3.07879 0.00000 -0.00005 -0.00003 -0.00008 -3.07888 D49 1.55234 0.00000 0.00006 -0.00007 -0.00001 1.55234 D50 -0.95221 0.00000 -0.00005 -0.00004 -0.00008 -0.95229 D51 -2.60426 0.00000 0.00007 -0.00008 -0.00001 -2.60426 D52 1.18411 0.00000 -0.00002 -0.00005 -0.00007 1.18404 D53 -0.87054 0.00000 -0.00001 -0.00005 -0.00007 -0.87061 D54 -2.97390 0.00000 -0.00001 -0.00006 -0.00007 -2.97397 D55 -2.99749 0.00000 -0.00001 -0.00004 -0.00005 -2.99754 D56 1.23104 0.00000 0.00000 -0.00004 -0.00004 1.23100 D57 -0.87231 0.00000 0.00000 -0.00004 -0.00005 -0.87236 D58 -0.90983 0.00000 0.00000 -0.00004 -0.00005 -0.90987 D59 -2.96448 0.00000 0.00000 -0.00004 -0.00004 -2.96452 D60 1.21535 0.00000 0.00000 -0.00005 -0.00005 1.21531 D61 0.71910 0.00000 0.00016 0.00006 0.00022 0.71931 D62 -2.58086 0.00000 0.00001 -0.00004 -0.00003 -2.58089 D63 -3.01812 0.00000 0.00012 0.00009 0.00021 -3.01791 D64 -0.03489 0.00000 -0.00003 0.00000 -0.00003 -0.03492 D65 -0.08802 0.00000 -0.00011 0.00009 -0.00002 -0.08804 D66 2.03942 0.00000 -0.00006 0.00000 -0.00006 2.03936 D67 -2.08920 0.00000 -0.00002 0.00009 0.00007 -2.08913 D68 0.03824 0.00000 0.00004 0.00000 0.00003 0.03827 D69 -1.55399 0.00000 -0.00004 0.00006 0.00002 -1.55397 D70 2.64864 0.00000 -0.00003 0.00006 0.00003 2.64866 D71 0.57266 0.00000 -0.00004 0.00006 0.00002 0.57268 D72 1.04806 0.00000 -0.00002 0.00000 -0.00002 1.04804 D73 3.13525 0.00000 -0.00001 0.00000 -0.00001 3.13524 D74 -1.04972 0.00000 -0.00001 0.00000 -0.00001 -1.04973 D75 -3.11396 0.00000 -0.00002 0.00000 -0.00002 -3.11398 D76 -1.02678 0.00000 -0.00001 0.00000 -0.00001 -1.02679 D77 1.07144 0.00000 -0.00001 0.00000 -0.00001 1.07143 D78 -1.06898 0.00000 -0.00001 -0.00001 -0.00001 -1.06900 D79 1.01820 0.00000 0.00000 -0.00001 -0.00001 1.01820 D80 3.11642 0.00000 0.00000 -0.00001 -0.00001 3.11641 D81 1.25541 0.00000 0.00002 -0.00002 -0.00001 1.25540 D82 -0.06658 0.00000 -0.00018 -0.00001 -0.00019 -0.06677 D83 2.35848 0.00000 -0.00018 0.00001 -0.00017 2.35831 D84 -1.97082 0.00000 -0.00018 0.00000 -0.00018 -1.97100 D85 -3.01864 0.00000 0.00001 0.00010 0.00011 -3.01853 D86 -0.59358 0.00000 0.00001 0.00012 0.00013 -0.59345 D87 1.36031 0.00000 0.00001 0.00011 0.00012 1.36043 D88 0.05557 0.00000 0.00005 -0.00001 0.00005 0.05562 D89 -2.36679 0.00000 0.00005 -0.00001 0.00004 -2.36676 D90 1.95624 0.00000 0.00006 -0.00001 0.00004 1.95628 D91 3.06881 0.00000 -0.00008 -0.00008 -0.00016 3.06865 D92 0.64645 0.00000 -0.00008 -0.00008 -0.00017 0.64628 D93 -1.31371 0.00000 -0.00008 -0.00008 -0.00016 -1.31387 D94 -0.25311 0.00000 0.00009 0.00001 0.00010 -0.25302 D95 -2.64684 0.00000 0.00009 -0.00002 0.00007 -2.64677 D96 1.62672 0.00000 0.00009 -0.00001 0.00009 1.62681 D97 1.10414 0.00000 -0.00007 0.00004 -0.00003 1.10411 D98 -2.78516 0.00000 -0.00006 0.00005 -0.00001 -2.78517 D99 -0.77877 0.00000 -0.00006 0.00005 -0.00001 -0.77878 D100 -0.05218 0.00000 -0.00005 0.00000 -0.00005 -0.05223 D101 2.34170 0.00000 -0.00004 0.00002 -0.00002 2.34168 D102 -1.93509 0.00000 -0.00004 0.00001 -0.00002 -1.93511 D103 -0.58574 0.00000 -0.00003 0.00008 0.00005 -0.58570 D104 1.36470 0.00000 -0.00003 0.00008 0.00005 1.36475 D105 -2.71389 0.00000 -0.00003 0.00007 0.00004 -2.71385 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.394484D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160847 -0.597264 -0.028765 2 6 0 0.105407 -2.343512 0.412475 3 1 0 1.084562 -2.646835 0.788646 4 1 0 -0.646324 -2.503249 1.187727 5 1 0 -0.148707 -2.934695 -0.469429 6 6 0 -1.470633 -0.073037 -0.593218 7 1 0 -2.179304 -0.122333 0.235427 8 1 0 -1.419670 0.951393 -0.966089 9 1 0 -1.805578 -0.730896 -1.397381 10 6 0 1.327346 -0.380396 -1.389110 11 1 0 1.497570 0.680150 -1.575150 12 1 0 2.269700 -0.868607 -1.151632 13 1 0 0.898800 -0.837396 -2.283584 14 6 0 0.627236 0.360693 1.436691 15 1 0 1.571973 -0.054994 1.788641 16 1 0 -0.132615 0.138656 2.193047 17 6 0 0.750036 1.870198 1.197686 18 1 0 -0.238187 2.290876 0.988594 19 1 0 1.374526 2.062080 0.323049 20 6 0 1.370025 2.567365 2.406917 21 1 0 2.370389 2.175073 2.609543 22 1 0 1.461789 3.642377 2.230100 23 1 0 0.762781 2.423909 3.306245 24 7 0 3.767583 0.096976 0.774410 25 8 0 3.852468 2.397755 -0.090872 26 8 0 3.256378 -1.988102 1.963448 27 16 0 4.652885 1.200868 0.037575 28 16 0 4.325574 -1.315084 1.256297 29 8 0 6.042466 1.290516 0.436751 30 8 0 5.675610 -1.342405 1.778973 31 9 0 4.729858 0.606421 -1.499770 32 9 0 4.443358 -2.150357 -0.164967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801984 0.000000 3 H 2.392102 1.091904 0.000000 4 H 2.400866 1.091620 1.782092 0.000000 5 H 2.398664 1.091708 1.785097 1.783238 0.000000 6 C 1.804203 2.941152 3.881109 3.123649 3.154663 7 H 2.402429 3.191376 4.163170 2.987584 3.539707 8 H 2.403113 3.883644 4.722025 4.143855 4.118701 9 H 2.399540 3.086741 4.099079 3.341839 2.909132 10 C 1.805073 2.931325 3.152509 3.878398 3.090144 11 H 2.410378 3.877022 4.102065 4.729038 4.123099 12 H 2.404520 3.050563 2.886404 4.080178 3.253123 13 H 2.384627 3.188509 3.570319 4.148792 2.964303 14 C 1.811840 2.938375 3.110359 3.144217 3.885224 15 H 2.363958 3.046631 2.820496 3.357959 4.043797 16 H 2.358845 3.064025 3.348556 2.873017 4.066267 17 C 2.817747 4.334450 4.547836 4.590965 5.164689 18 H 3.087977 4.682683 5.115724 4.815585 5.425903 19 H 2.944300 4.585618 4.740753 5.066925 5.283561 20 C 4.172474 5.449199 5.467008 5.591352 6.391603 21 H 4.419118 5.511339 5.312232 5.745330 6.475774 22 H 4.976895 6.401125 6.463303 6.580228 7.289653 23 H 4.540056 5.615545 5.670475 5.545321 6.618245 24 N 3.759735 4.415712 3.837617 5.139512 5.106417 25 O 4.754163 6.064111 5.820889 6.774496 6.677405 26 O 3.935182 3.529937 2.555557 4.012257 4.290633 27 S 4.839017 5.777779 5.301118 6.566959 6.357296 28 S 4.417193 4.424873 3.535026 5.112358 5.061666 29 O 6.194664 6.960992 6.340928 7.726353 7.550112 30 O 5.851133 5.822086 4.874423 6.454764 6.443087 31 F 4.948593 5.808987 5.395248 6.767276 6.115677 32 F 4.557472 4.380476 3.526667 5.278180 4.668506 6 7 8 9 10 6 C 0.000000 7 H 1.091466 0.000000 8 H 1.091369 1.781453 0.000000 9 H 1.091624 1.782157 1.779053 0.000000 10 C 2.925166 3.873282 3.081997 3.152480 0.000000 11 H 3.215852 4.176311 2.992460 3.596308 1.090112 12 H 3.864563 4.719586 4.118043 4.085003 1.087556 13 H 3.009284 4.041220 3.211053 2.847869 1.092055 14 C 2.951221 3.090795 3.211247 3.891287 3.004084 15 H 3.864068 4.060675 4.189425 4.692060 3.203721 16 H 3.098125 2.844174 3.506736 4.055379 3.902916 17 C 3.451792 3.671124 3.199024 4.475625 3.477064 18 H 3.099860 3.187283 2.647811 4.157005 3.903852 19 H 3.673309 4.172415 3.271550 4.568769 2.983186 20 C 4.903251 4.954552 4.665934 5.952786 4.806344 21 H 5.483168 5.622651 5.352298 6.476017 4.858764 22 H 5.511309 5.604402 5.075415 6.554374 5.412898 23 H 5.140884 4.956727 5.018390 6.218791 5.498111 24 N 5.416476 5.975288 5.537776 6.038391 3.295976 25 O 5.890040 6.545196 5.536553 6.596128 3.972378 26 O 5.705142 6.001149 6.252060 6.204767 4.188739 27 S 6.286350 6.961954 6.159992 6.892209 3.949055 28 S 6.209621 6.691656 6.563821 6.706288 4.106238 29 O 7.704983 8.344709 7.600424 8.309147 5.325229 30 O 7.635926 8.097578 7.946060 8.150542 5.465309 31 F 6.303141 7.160902 6.182275 6.671643 3.544452 32 F 6.282830 6.937784 6.681149 6.525559 3.786928 11 12 13 14 15 11 H 0.000000 12 H 1.781629 0.000000 13 H 1.778581 1.778105 0.000000 14 C 3.151305 3.302769 3.917858 0.000000 15 H 3.443989 3.129536 4.200992 1.090501 0.000000 16 H 4.141260 4.239408 4.696459 1.094874 1.762574 17 C 3.108640 3.915320 4.412759 1.533235 2.175126 18 H 3.489996 4.566443 4.667544 2.162257 3.069179 19 H 2.351176 3.400727 3.927825 2.166416 2.582430 20 C 4.408482 5.027782 5.815089 2.522395 2.701817 21 H 4.528606 4.839480 5.931546 2.775993 2.506900 22 H 4.822448 5.695421 6.384252 3.477848 3.725263 23 H 5.235326 5.743182 6.473083 2.787555 3.017097 24 N 3.318658 2.624051 4.295847 3.220239 2.423316 25 O 3.270902 3.781467 4.898811 4.109160 3.840470 26 O 4.768087 3.454060 4.991952 3.564646 2.569959 27 S 3.581626 3.372908 4.861631 4.343877 3.759713 28 S 4.471651 3.197512 4.949922 4.064292 3.074660 29 O 5.007632 4.628016 6.195606 5.584726 4.860382 30 O 5.726857 4.518091 6.291050 5.338892 4.300855 31 F 3.234008 2.889513 4.168451 5.051207 4.606881 32 F 4.321812 2.709462 4.333163 4.840813 4.056105 16 17 18 19 20 16 H 0.000000 17 C 2.183588 0.000000 18 H 2.468583 1.094200 0.000000 19 H 3.077000 1.091695 1.759586 0.000000 20 C 2.863965 1.527307 2.162044 2.144258 0.000000 21 H 3.253536 2.170676 3.073363 2.496511 1.093471 22 H 3.849618 2.170965 2.501562 2.478266 1.093314 23 H 2.695056 2.180087 2.528072 3.066694 1.094585 24 N 4.150399 3.525489 4.572228 3.129230 3.810011 25 O 5.118663 3.400557 4.232037 2.534602 3.525655 26 O 4.007630 4.664186 5.609990 4.757757 4.950483 27 S 5.354939 4.126269 5.100504 3.401590 4.272969 28 S 4.781873 4.788938 5.822588 4.580924 5.013243 29 O 6.522498 5.378185 6.383718 4.732642 5.229111 30 O 6.008367 5.909314 6.985587 5.675345 5.849673 31 F 6.123671 4.971156 5.806102 4.086546 5.513255 32 F 5.633769 5.626929 6.555313 5.234550 6.190063 21 22 23 24 25 21 H 0.000000 22 H 1.767064 0.000000 23 H 1.769666 1.769566 0.000000 24 N 3.104569 4.472761 4.566578 0.000000 25 O 3.088428 3.556873 4.592086 2.459574 0.000000 26 O 4.305165 5.915569 5.242802 2.454117 4.879683 27 S 3.574057 4.577252 5.226178 1.595388 1.445581 28 S 4.223176 5.807407 5.556604 1.592947 3.977923 29 O 4.357478 5.452519 6.115034 2.591070 2.510071 30 O 4.897650 6.542771 6.376014 2.592591 4.561684 31 F 4.991414 5.814571 6.491436 2.521389 2.442065 32 F 5.541160 6.941317 6.820548 2.527768 4.586935 26 27 28 29 30 26 O 0.000000 27 S 3.978536 0.000000 28 S 1.447824 2.814681 0.000000 29 O 4.565350 1.448556 3.226225 0.000000 30 O 2.510704 3.247563 1.447941 2.977988 0.000000 31 F 4.571277 1.650067 3.384011 2.437424 3.929697 32 F 2.442417 3.363872 1.652739 3.841721 2.439290 31 32 31 F 0.000000 32 F 3.076298 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628024 -0.451808 -0.369324 2 6 0 -2.733835 -2.198650 0.060198 3 1 0 -1.751018 -2.545206 0.386119 4 1 0 -3.453384 -2.335401 0.869632 5 1 0 -3.054069 -2.770254 -0.813041 6 6 0 -4.261839 0.143820 -0.849973 7 1 0 -4.931315 0.115135 0.011582 8 1 0 -4.186840 1.168981 -1.216725 9 1 0 -4.661744 -0.491887 -1.642182 10 6 0 -1.520296 -0.269021 -1.782766 11 1 0 -1.315818 0.785528 -1.968398 12 1 0 -0.588457 -0.797434 -1.595060 13 1 0 -2.009709 -0.699349 -2.659052 14 6 0 -2.052855 0.471842 1.079405 15 1 0 -1.110163 0.014659 1.381905 16 1 0 -2.783972 0.273363 1.869863 17 6 0 -1.879822 1.977410 0.846733 18 1 0 -2.858847 2.439929 0.689062 19 1 0 -1.290715 2.152430 -0.055552 20 6 0 -1.174372 2.636799 2.030040 21 1 0 -0.182375 2.202210 2.180890 22 1 0 -1.047159 3.708897 1.857533 23 1 0 -1.743093 2.509216 2.956536 24 7 0 1.038581 0.087375 0.263839 25 8 0 1.176172 2.391273 -0.586237 26 8 0 0.499927 -1.986904 1.459626 27 16 0 1.932032 1.161650 -0.506189 28 16 0 1.560644 -1.350890 0.706924 29 8 0 3.341690 1.190824 -0.174035 30 8 0 2.931967 -1.438200 1.163415 31 9 0 1.910608 0.579837 -2.050131 32 9 0 1.575640 -2.176128 -0.724964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015482 0.2832996 0.2395049 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1762968540 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.1051212157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1287666422 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 6.34D-15 for 2422 1035. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405957 A.U. after 6 cycles NFock= 6 Conv=0.77D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000004258 0.000003507 -0.000001440 2 6 -0.000009575 0.000001734 0.000001528 3 1 -0.000006703 0.000002850 0.000003145 4 1 -0.000006784 0.000006905 0.000002819 5 1 -0.000008822 0.000004590 0.000002449 6 6 0.000000078 0.000008844 0.000002122 7 1 -0.000000915 0.000010031 0.000002194 8 1 0.000000851 0.000007127 0.000000999 9 1 -0.000003378 0.000007285 0.000002536 10 6 -0.000001905 -0.000002388 0.000002978 11 1 -0.000000910 -0.000000994 -0.000000616 12 1 -0.000002660 0.000001095 -0.000000510 13 1 -0.000003546 0.000001013 0.000000067 14 6 0.000004244 0.000004058 0.000000561 15 1 0.000001398 0.000002224 0.000002667 16 1 0.000000619 0.000006180 0.000001017 17 6 0.000003522 -0.000000161 -0.000002036 18 1 0.000006050 0.000005416 -0.000000311 19 1 0.000006301 0.000001219 0.000000104 20 6 0.000007400 0.000001705 -0.000000615 21 1 0.000007135 -0.000001200 -0.000001588 22 1 0.000010735 0.000001119 -0.000002121 23 1 0.000008254 0.000003873 -0.000000473 24 7 0.000001150 -0.000008226 -0.000010539 25 8 0.000006519 -0.000007052 -0.000002152 26 8 -0.000005951 -0.000005727 -0.000001929 27 16 -0.000002845 -0.000005995 0.000005033 28 16 -0.000002220 -0.000002228 0.000005880 29 8 0.000006473 -0.000012828 -0.000002434 30 8 -0.000003818 -0.000010914 -0.000001750 31 9 0.000000308 -0.000011780 -0.000005119 32 9 -0.000006744 -0.000011282 -0.000002466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012828 RMS 0.000005041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003666 RMS 0.000000738 Search for a local minimum. Step number 50 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 1.30D-08 DEPred=-2.39D-09 R=-5.44D+00 Trust test=-5.44D+00 RLast= 9.48D-04 DXMaxT set to 6.90D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00053 0.00080 0.00147 0.00182 Eigenvalues --- 0.00241 0.00335 0.00414 0.00465 0.00551 Eigenvalues --- 0.00983 0.01080 0.01491 0.02284 0.02581 Eigenvalues --- 0.03316 0.03649 0.03943 0.04052 0.04485 Eigenvalues --- 0.04532 0.04852 0.05197 0.05418 0.05494 Eigenvalues --- 0.05532 0.05628 0.06091 0.06148 0.06258 Eigenvalues --- 0.06452 0.06576 0.06772 0.07400 0.08293 Eigenvalues --- 0.08430 0.08766 0.09513 0.10745 0.10891 Eigenvalues --- 0.11002 0.11378 0.12042 0.12700 0.13168 Eigenvalues --- 0.13746 0.14213 0.14828 0.15680 0.15809 Eigenvalues --- 0.16006 0.16060 0.16080 0.16181 0.16449 Eigenvalues --- 0.16644 0.18460 0.19014 0.20869 0.23465 Eigenvalues --- 0.24771 0.25007 0.25223 0.25847 0.29399 Eigenvalues --- 0.29639 0.29728 0.32594 0.33712 0.34085 Eigenvalues --- 0.34273 0.34373 0.34538 0.34631 0.34650 Eigenvalues --- 0.34676 0.34692 0.34701 0.34721 0.34785 Eigenvalues --- 0.35045 0.35524 0.37139 0.40055 0.44330 Eigenvalues --- 0.48057 0.81141 0.90434 0.98579 1.01152 Eigenvalue 1 is 8.15D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48649 -0.45552 -0.45455 -0.45418 0.15498 D39 D37 D38 D40 R20 1 -0.10361 -0.10359 -0.10242 0.09827 0.08526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.90156561D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.58534 -0.52041 -0.19465 0.16680 -0.03708 Iteration 1 RMS(Cart)= 0.00003733 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40945 0.00000 -0.00001 0.00000 -0.00001 3.40944 R3 3.41109 0.00000 0.00001 0.00000 0.00000 3.41110 R4 3.42388 0.00000 0.00000 0.00001 0.00001 3.42389 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82930 0.00000 -0.00002 0.00005 0.00003 4.82933 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12014 0.00000 0.00002 0.00008 0.00010 5.12024 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 -0.00001 2.89739 R19 4.57940 0.00000 0.00000 -0.00003 -0.00002 4.57938 R20 4.85652 0.00000 0.00007 -0.00012 -0.00006 4.85646 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78970 0.00000 -0.00002 0.00000 -0.00002 4.78968 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01485 0.00000 -0.00001 -0.00001 -0.00002 3.01483 R29 3.01023 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73175 0.00000 -0.00001 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73737 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11817 0.00000 0.00002 0.00001 0.00002 3.11820 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12322 0.00000 0.00000 0.00000 0.00000 3.12323 A1 1.90748 0.00000 -0.00001 -0.00001 -0.00002 1.90746 A2 1.89742 0.00000 0.00000 0.00001 0.00000 1.89742 A3 1.89889 0.00000 0.00001 0.00001 0.00001 1.89890 A4 1.88987 0.00000 0.00001 0.00001 0.00001 1.88988 A5 1.90942 0.00000 -0.00001 0.00001 0.00000 1.90942 A6 1.96024 0.00000 0.00000 -0.00002 -0.00001 1.96023 A7 1.90283 0.00000 0.00001 0.00001 0.00002 1.90285 A8 1.91441 0.00000 0.00000 0.00000 0.00000 1.91441 A9 1.91148 0.00000 -0.00001 0.00000 -0.00001 1.91147 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91410 0.00000 -0.00001 0.00000 -0.00001 1.91410 A12 1.91152 0.00000 -0.00001 0.00000 0.00000 1.91151 A13 2.58461 0.00000 0.00002 -0.00006 -0.00004 2.58457 A14 1.91397 0.00000 0.00000 -0.00001 0.00000 1.91397 A15 1.91495 0.00000 0.00000 0.00001 0.00001 1.91496 A16 1.91009 0.00000 0.00000 -0.00001 -0.00001 1.91009 A17 1.90932 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A19 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A20 1.92454 0.00000 0.00001 -0.00001 0.00000 1.92454 A21 1.91927 0.00000 -0.00002 0.00000 -0.00002 1.91925 A22 1.88957 0.00000 0.00000 0.00001 0.00000 1.88957 A23 1.91632 0.00000 0.00000 0.00000 0.00000 1.91633 A24 1.90564 0.00000 0.00002 -0.00001 0.00001 1.90565 A25 1.90818 0.00000 -0.00001 0.00000 -0.00001 1.90818 A26 2.98028 0.00000 0.00003 -0.00003 0.00000 2.98028 A27 1.85720 0.00000 0.00001 0.00000 0.00001 1.85721 A28 1.84718 0.00000 -0.00001 0.00001 0.00000 1.84718 A29 1.99882 0.00000 -0.00001 -0.00001 -0.00001 1.99881 A30 1.87652 0.00000 0.00000 0.00001 0.00000 1.87652 A31 1.93501 0.00000 0.00001 0.00000 0.00000 1.93501 A32 1.94221 0.00000 0.00000 0.00000 0.00000 1.94220 A33 2.24714 0.00000 -0.00001 0.00000 -0.00001 2.24713 A34 2.63933 0.00000 -0.00003 0.00002 -0.00002 2.63931 A35 1.02606 0.00000 -0.00001 0.00002 0.00001 1.02607 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A38 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A39 1.87126 0.00000 0.00000 0.00000 0.00000 1.87126 A40 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A41 1.89851 0.00000 0.00001 -0.00001 0.00000 1.89851 A42 2.36509 0.00000 0.00000 -0.00002 -0.00003 2.36506 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00001 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40307 0.00000 -0.00004 0.00000 -0.00003 2.40304 A50 1.70638 0.00000 0.00001 -0.00003 -0.00001 1.70637 A51 2.16360 0.00000 0.00001 0.00001 0.00002 2.16362 A52 2.00111 0.00000 0.00000 -0.00001 -0.00001 2.00111 A53 1.16540 0.00000 0.00000 0.00003 0.00003 1.16543 A54 2.12103 0.00000 0.00002 -0.00004 -0.00002 2.12101 A55 1.67211 0.00000 -0.00001 0.00001 0.00000 1.67211 A56 1.88249 0.00000 0.00001 0.00000 0.00001 1.88250 A57 2.03518 0.00000 0.00001 0.00000 0.00000 2.03518 A58 1.77922 0.00000 -0.00001 0.00000 -0.00001 1.77921 A59 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81453 0.00000 -0.00001 0.00000 0.00000 1.81452 A61 1.80728 0.00000 0.00000 0.00000 0.00000 1.80728 A62 1.87668 0.00000 0.00000 0.00000 0.00000 1.87668 A63 2.04040 0.00000 0.00001 0.00000 0.00001 2.04041 A64 1.78525 0.00000 -0.00001 0.00000 -0.00002 1.78524 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09840 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81081 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58770 0.00000 -0.00001 -0.00003 -0.00004 1.58766 D1 -3.10492 0.00000 0.00005 -0.00004 0.00001 -3.10491 D2 -1.01445 0.00000 0.00007 -0.00004 0.00002 -1.01442 D3 1.08388 0.00000 0.00006 -0.00005 0.00001 1.08389 D4 1.11879 0.00000 0.00005 -0.00005 0.00000 1.11879 D5 -3.07392 0.00000 0.00006 -0.00005 0.00001 -3.07391 D6 -0.97560 0.00000 0.00005 -0.00005 0.00000 -0.97560 D7 -1.02098 0.00000 0.00004 -0.00004 0.00001 -1.02097 D8 1.06949 0.00000 0.00006 -0.00004 0.00002 1.06952 D9 -3.11537 0.00000 0.00005 -0.00004 0.00001 -3.11536 D10 1.15279 0.00000 0.00001 0.00003 0.00004 1.15283 D11 -3.03288 0.00000 0.00001 0.00003 0.00004 -3.03283 D12 -0.94268 0.00000 0.00000 0.00004 0.00005 -0.94263 D13 -3.06619 0.00000 0.00000 0.00003 0.00004 -3.06616 D14 -0.96868 0.00000 0.00001 0.00004 0.00004 -0.96863 D15 1.12152 0.00000 0.00000 0.00005 0.00005 1.12157 D16 -0.92463 0.00000 0.00001 0.00002 0.00003 -0.92460 D17 1.17289 0.00000 0.00001 0.00003 0.00004 1.17293 D18 -3.02010 0.00000 0.00000 0.00004 0.00004 -3.02006 D19 -2.98952 0.00000 0.00001 -0.00005 -0.00003 -2.98956 D20 -0.87387 0.00000 0.00001 -0.00005 -0.00004 -0.87391 D21 1.20990 0.00000 -0.00001 -0.00004 -0.00006 1.20984 D22 1.22307 0.00000 0.00002 -0.00004 -0.00002 1.22305 D23 -2.94447 0.00000 0.00002 -0.00004 -0.00003 -2.94450 D24 -0.86070 0.00000 -0.00001 -0.00003 -0.00004 -0.86074 D25 -0.88727 0.00000 0.00002 -0.00005 -0.00002 -0.88730 D26 1.22838 0.00000 0.00002 -0.00005 -0.00003 1.22835 D27 -2.97104 0.00000 -0.00001 -0.00004 -0.00005 -2.97108 D28 0.97072 0.00000 0.00000 0.00000 0.00000 0.97072 D29 -1.02217 0.00000 0.00000 -0.00001 -0.00001 -1.02218 D30 3.11495 0.00000 0.00002 -0.00001 0.00000 3.11496 D31 3.05346 0.00000 -0.00001 -0.00001 -0.00002 3.05344 D32 1.06056 0.00000 -0.00001 -0.00002 -0.00002 1.06054 D33 -1.08550 0.00000 0.00001 -0.00002 -0.00001 -1.08551 D34 -1.13068 0.00000 0.00000 0.00000 -0.00001 -1.13068 D35 -3.12357 0.00000 0.00000 -0.00001 -0.00001 -3.12358 D36 1.01355 0.00000 0.00002 -0.00001 0.00000 1.01355 D37 0.49371 0.00000 -0.00012 0.00015 0.00003 0.49374 D38 -1.59983 0.00000 -0.00014 0.00015 0.00002 -1.59981 D39 2.58647 0.00000 -0.00013 0.00015 0.00002 2.58650 D40 0.04173 0.00000 0.00011 -0.00015 -0.00004 0.04169 D41 -1.39452 0.00000 0.00013 -0.00020 -0.00007 -1.39458 D42 -0.12113 0.00000 -0.00014 0.00053 0.00039 -0.12074 D43 1.99943 0.00000 -0.00014 0.00053 0.00039 1.99982 D44 -2.19350 0.00000 -0.00011 0.00052 0.00040 -2.19310 D45 -0.74981 0.00000 0.00014 -0.00056 -0.00041 -0.75023 D46 1.23153 0.00000 -0.00005 0.00000 -0.00004 1.23148 D47 -0.42045 0.00000 0.00002 -0.00006 -0.00004 -0.42049 D48 -3.07888 0.00000 -0.00005 0.00001 -0.00004 -3.07892 D49 1.55234 0.00000 0.00001 -0.00005 -0.00004 1.55230 D50 -0.95229 0.00000 -0.00005 0.00001 -0.00004 -0.95233 D51 -2.60426 0.00000 0.00001 -0.00005 -0.00004 -2.60430 D52 1.18404 0.00000 -0.00005 0.00002 -0.00004 1.18400 D53 -0.87061 0.00000 -0.00005 0.00001 -0.00004 -0.87065 D54 -2.97397 0.00000 -0.00006 0.00002 -0.00003 -2.97400 D55 -2.99754 0.00000 -0.00003 0.00001 -0.00002 -2.99756 D56 1.23100 0.00000 -0.00003 0.00000 -0.00003 1.23098 D57 -0.87236 0.00000 -0.00004 0.00002 -0.00002 -0.87238 D58 -0.90987 0.00000 -0.00003 0.00001 -0.00002 -0.90989 D59 -2.96452 0.00000 -0.00003 0.00001 -0.00002 -2.96454 D60 1.21531 0.00000 -0.00004 0.00002 -0.00002 1.21529 D61 0.71931 0.00000 0.00014 0.00004 0.00018 0.71950 D62 -2.58089 0.00000 0.00002 -0.00003 -0.00001 -2.58090 D63 -3.01791 0.00000 0.00010 0.00007 0.00017 -3.01774 D64 -0.03492 0.00000 -0.00002 0.00000 -0.00003 -0.03495 D65 -0.08804 0.00000 -0.00004 0.00009 0.00006 -0.08798 D66 2.03936 0.00000 -0.00001 0.00004 0.00003 2.03940 D67 -2.08913 0.00000 0.00000 0.00005 0.00005 -2.08908 D68 0.03827 0.00000 0.00003 0.00000 0.00003 0.03830 D69 -1.55397 0.00000 0.00002 -0.00003 0.00000 -1.55397 D70 2.64866 0.00000 0.00003 -0.00003 -0.00001 2.64866 D71 0.57268 0.00000 0.00003 -0.00003 -0.00001 0.57268 D72 1.04804 0.00000 -0.00001 -0.00001 -0.00001 1.04803 D73 3.13524 0.00000 0.00000 -0.00001 -0.00002 3.13522 D74 -1.04973 0.00000 0.00000 -0.00001 -0.00001 -1.04975 D75 -3.11398 0.00000 -0.00001 0.00000 -0.00001 -3.11399 D76 -1.02679 0.00000 -0.00001 0.00000 -0.00001 -1.02680 D77 1.07143 0.00000 -0.00001 0.00000 -0.00001 1.07142 D78 -1.06900 0.00000 -0.00001 0.00000 -0.00001 -1.06901 D79 1.01820 0.00000 -0.00001 0.00000 -0.00001 1.01819 D80 3.11641 0.00000 -0.00001 0.00000 -0.00001 3.11640 D81 1.25540 0.00000 0.00007 0.00002 0.00009 1.25548 D82 -0.06677 0.00000 -0.00006 -0.00005 -0.00011 -0.06687 D83 2.35831 0.00000 -0.00004 -0.00005 -0.00009 2.35822 D84 -1.97100 0.00000 -0.00005 -0.00005 -0.00010 -1.97110 D85 -3.01853 0.00000 0.00009 0.00004 0.00013 -3.01840 D86 -0.59345 0.00000 0.00010 0.00004 0.00014 -0.59331 D87 1.36043 0.00000 0.00010 0.00004 0.00013 1.36056 D88 0.05562 0.00000 0.00004 0.00001 0.00004 0.05566 D89 -2.36676 0.00000 0.00003 0.00000 0.00003 -2.36672 D90 1.95628 0.00000 0.00004 0.00000 0.00004 1.95632 D91 3.06865 0.00000 -0.00007 -0.00005 -0.00012 3.06853 D92 0.64628 0.00000 -0.00007 -0.00006 -0.00013 0.64615 D93 -1.31387 0.00000 -0.00007 -0.00006 -0.00013 -1.31400 D94 -0.25302 0.00000 -0.00002 0.00002 -0.00001 -0.25302 D95 -2.64677 0.00000 -0.00004 0.00002 -0.00002 -2.64679 D96 1.62681 0.00000 -0.00003 0.00002 -0.00002 1.62679 D97 1.10411 0.00000 -0.00004 0.00004 -0.00001 1.10410 D98 -2.78517 0.00000 -0.00003 0.00004 0.00001 -2.78516 D99 -0.77878 0.00000 -0.00003 0.00004 0.00001 -0.77876 D100 -0.05223 0.00000 -0.00003 -0.00001 -0.00004 -0.05227 D101 2.34168 0.00000 -0.00002 0.00000 -0.00002 2.34165 D102 -1.93511 0.00000 -0.00002 0.00000 -0.00002 -1.93514 D103 -0.58570 0.00000 -0.00001 0.00004 0.00003 -0.58566 D104 1.36475 0.00000 -0.00001 0.00003 0.00003 1.36478 D105 -2.71385 0.00000 -0.00001 0.00004 0.00003 -2.71382 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.122157D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160849 -0.597263 -0.028765 2 6 0 0.105411 -2.343516 0.412451 3 1 0 1.084564 -2.646865 0.788611 4 1 0 -0.646323 -2.503263 1.187700 5 1 0 -0.148712 -2.934678 -0.469465 6 6 0 -1.470648 -0.073055 -0.593177 7 1 0 -2.179292 -0.122335 0.235493 8 1 0 -1.419710 0.951363 -0.966082 9 1 0 -1.805616 -0.730943 -1.397307 10 6 0 1.327336 -0.380372 -1.389119 11 1 0 1.497533 0.680175 -1.575171 12 1 0 2.269698 -0.868559 -1.151622 13 1 0 0.898810 -0.837407 -2.283585 14 6 0 0.627265 0.360696 1.436687 15 1 0 1.572007 -0.054982 1.788633 16 1 0 -0.132582 0.138665 2.193052 17 6 0 0.750048 1.870196 1.197666 18 1 0 -0.238177 2.290861 0.988553 19 1 0 1.374551 2.062074 0.323036 20 6 0 1.370016 2.567386 2.406894 21 1 0 2.370379 2.175098 2.609543 22 1 0 1.461782 3.642395 2.230058 23 1 0 0.762762 2.423945 3.306218 24 7 0 3.767576 0.096933 0.774336 25 8 0 3.852495 2.397770 -0.090780 26 8 0 3.256360 -1.988096 1.963459 27 16 0 4.652896 1.200868 0.037607 28 16 0 4.325563 -1.315102 1.256294 29 8 0 6.042474 1.290474 0.436808 30 8 0 5.675595 -1.342413 1.778981 31 9 0 4.729889 0.606514 -1.499785 32 9 0 4.443351 -2.150420 -0.164946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801984 0.000000 3 H 2.392116 1.091905 0.000000 4 H 2.400865 1.091620 1.782095 0.000000 5 H 2.398657 1.091709 1.785094 1.783236 0.000000 6 C 1.804200 2.941129 3.881100 3.123610 3.154632 7 H 2.402425 3.191368 4.163165 2.987559 3.539702 8 H 2.403117 3.883630 4.722031 4.143832 4.118663 9 H 2.399534 3.086688 4.099041 3.341757 2.909067 10 C 1.805075 2.931329 3.152529 3.878401 3.090140 11 H 2.410383 3.877029 4.102098 4.729044 4.123091 12 H 2.404507 3.050567 2.886419 4.080179 3.253136 13 H 2.384632 3.188488 3.570298 4.148774 2.964267 14 C 1.811844 2.938393 3.110394 3.144246 3.885235 15 H 2.363973 3.046664 2.820550 3.358004 4.043826 16 H 2.358847 3.064049 3.348593 2.873055 4.066287 17 C 2.817737 4.334454 4.547864 4.590980 5.164680 18 H 3.087947 4.682670 5.115737 4.815587 5.425872 19 H 2.944301 4.585622 4.740776 5.066940 5.283552 20 C 4.172472 5.449218 5.467059 5.591381 6.391611 21 H 4.419126 5.511366 5.312291 5.745362 6.475795 22 H 4.976887 6.401138 6.463347 6.580253 7.289651 23 H 4.540056 5.615575 5.670539 5.545361 6.618263 24 N 3.759702 4.415677 3.837602 5.139494 5.106371 25 O 4.754189 6.064129 5.820920 6.774511 6.677429 26 O 3.935170 3.529933 2.555571 4.012248 4.290647 27 S 4.839025 5.777783 5.301137 6.566964 6.357303 28 S 4.417184 4.424860 3.535024 5.112346 5.061661 29 O 6.194661 6.960976 6.340921 7.726337 7.550102 30 O 5.851121 5.822075 4.874423 6.454753 6.443087 31 F 4.948647 5.809054 5.395334 6.767344 6.115746 32 F 4.557485 4.380456 3.526639 5.278156 4.668494 6 7 8 9 10 6 C 0.000000 7 H 1.091466 0.000000 8 H 1.091369 1.781453 0.000000 9 H 1.091625 1.782154 1.779053 0.000000 10 C 2.925181 3.873292 3.082003 3.152516 0.000000 11 H 3.215862 4.176311 2.992464 3.596343 1.090111 12 H 3.864566 4.719581 4.118043 4.085032 1.087556 13 H 3.009326 4.041262 3.211082 2.847937 1.092055 14 C 2.951224 3.090784 3.211276 3.891286 3.004075 15 H 3.864077 4.060668 4.189458 4.692065 3.203725 16 H 3.098115 2.844148 3.506751 4.055359 3.902910 17 C 3.451787 3.671102 3.199049 4.475626 3.477036 18 H 3.099832 3.187247 2.647806 4.156982 3.903799 19 H 3.673333 4.172422 3.271605 4.568805 2.983161 20 C 4.903236 4.954510 4.665948 5.952777 4.806331 21 H 5.483164 5.622616 5.352326 6.476021 4.858771 22 H 5.511295 5.604364 5.075427 6.554369 5.412871 23 H 5.140857 4.956670 5.018389 6.218764 5.498102 24 N 5.416454 5.975255 5.537783 6.038367 3.295926 25 O 5.890096 6.545214 5.536641 6.596216 3.972428 26 O 5.705118 6.001103 6.252061 6.204739 4.188758 27 S 6.286378 6.961955 6.160048 6.892260 3.949078 28 S 6.209612 6.691627 6.563839 6.706281 4.106251 29 O 7.705004 8.344698 7.600479 8.309189 5.325247 30 O 7.635914 8.097542 7.946077 8.150535 5.465321 31 F 6.303206 7.160949 6.182340 6.671740 3.544511 32 F 6.282850 6.937786 6.681195 6.525582 3.786980 11 12 13 14 15 11 H 0.000000 12 H 1.781632 0.000000 13 H 1.778588 1.778101 0.000000 14 C 3.151306 3.302726 3.917858 0.000000 15 H 3.444007 3.129501 4.200993 1.090501 0.000000 16 H 4.141257 4.239374 4.696463 1.094875 1.762577 17 C 3.108619 3.915261 4.412749 1.533231 2.175126 18 H 3.489940 4.566369 4.667514 2.162256 3.069181 19 H 2.351161 3.400664 3.927823 2.166413 2.582420 20 C 4.408477 5.027741 5.815088 2.522392 2.701826 21 H 4.528629 4.839457 5.931559 2.775985 2.506900 22 H 4.822426 5.695366 6.384241 3.477845 3.725265 23 H 5.235320 5.743150 6.473084 2.787562 3.017121 24 N 3.318652 2.623953 4.295776 3.220223 2.423304 25 O 3.270993 3.781473 4.898879 4.109128 3.840418 26 O 4.768128 3.454069 4.991944 3.564611 2.569929 27 S 3.581688 3.372896 4.861652 4.343849 3.759671 28 S 4.471698 3.197506 4.949906 4.064266 3.074632 29 O 5.007695 4.627999 6.195619 5.584688 4.860325 30 O 5.726901 4.518086 6.291037 5.338856 4.300815 31 F 3.234074 2.889567 4.168503 5.051220 4.606896 32 F 4.321903 2.709514 4.333175 4.840811 4.056100 16 17 18 19 20 16 H 0.000000 17 C 2.183582 0.000000 18 H 2.468586 1.094201 0.000000 19 H 3.076997 1.091695 1.759587 0.000000 20 C 2.863951 1.527307 2.162045 2.144254 0.000000 21 H 3.253511 2.170675 3.073364 2.496510 1.093472 22 H 3.849609 2.170964 2.501567 2.478257 1.093314 23 H 2.695049 2.180089 2.528074 3.066693 1.094585 24 N 4.150389 3.525500 4.572228 3.129221 3.810076 25 O 5.118620 3.400530 4.232018 2.534589 3.525598 26 O 4.007586 4.664167 5.609964 4.757738 4.950489 27 S 5.354906 4.126252 5.100487 3.401572 4.272960 28 S 4.781842 4.788933 5.822575 4.580913 5.013268 29 O 6.522451 5.378174 6.383711 4.732633 5.229111 30 O 6.008325 5.909298 6.985567 5.675323 5.849685 31 F 6.123688 4.971144 5.806077 4.086518 5.513248 32 F 5.633758 5.626949 6.555322 5.234575 6.190108 21 22 23 24 25 21 H 0.000000 22 H 1.767064 0.000000 23 H 1.769664 1.769567 0.000000 24 N 3.104660 4.472819 4.566653 0.000000 25 O 3.088364 3.556808 4.592028 2.459570 0.000000 26 O 4.305179 5.915573 5.242817 2.454119 4.879661 27 S 3.574054 4.577237 5.226172 1.595379 1.445579 28 S 4.223213 5.807429 5.556637 1.592946 3.977917 29 O 4.357478 5.452523 6.115033 2.591067 2.510072 30 O 4.897670 6.542782 6.376036 2.592598 4.561652 31 F 4.991425 5.814536 6.491442 2.521378 2.442072 32 F 5.541219 6.941362 6.820596 2.527749 4.587008 26 27 28 29 30 26 O 0.000000 27 S 3.978531 0.000000 28 S 1.447825 2.814685 0.000000 29 O 4.565317 1.448557 3.226201 0.000000 30 O 2.510705 3.247549 1.447941 2.977940 0.000000 31 F 4.571362 1.650079 3.384089 2.437432 3.929756 32 F 2.442418 3.363937 1.652741 3.841752 2.439293 31 32 31 F 0.000000 32 F 3.076456 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628026 -0.451798 -0.369321 2 6 0 -2.733840 -2.198645 0.060182 3 1 0 -1.751027 -2.545228 0.386088 4 1 0 -3.453389 -2.335402 0.869614 5 1 0 -3.054086 -2.770228 -0.813066 6 6 0 -4.261857 0.143813 -0.849925 7 1 0 -4.931301 0.115147 0.011656 8 1 0 -4.186883 1.168963 -1.216713 9 1 0 -4.661789 -0.491924 -1.642098 10 6 0 -1.520313 -0.268995 -1.782776 11 1 0 -1.315859 0.785556 -1.968421 12 1 0 -0.588466 -0.797386 -1.595052 13 1 0 -2.009711 -0.699360 -2.659052 14 6 0 -2.052824 0.471854 1.079398 15 1 0 -1.110127 0.014678 1.381893 16 1 0 -2.783933 0.273385 1.869867 17 6 0 -1.879805 1.977417 0.846707 18 1 0 -2.858832 2.439926 0.689017 19 1 0 -1.290688 2.152429 -0.055574 20 6 0 -1.174370 2.636830 2.030008 21 1 0 -0.182375 2.202244 2.180879 22 1 0 -1.047154 3.708925 1.857479 23 1 0 -1.743098 2.509268 2.956502 24 7 0 1.038568 0.087334 0.263754 25 8 0 1.176206 2.391284 -0.586161 26 8 0 0.499907 -1.986892 1.459635 27 16 0 1.932044 1.161645 -0.506173 28 16 0 1.560629 -1.350908 0.706914 29 8 0 3.341700 1.190775 -0.173999 30 8 0 2.931951 -1.438210 1.163411 31 9 0 1.910635 0.579920 -2.050161 32 9 0 1.575622 -2.176194 -0.724949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015459 0.2832999 0.2395036 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1745196399 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.1033439695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1269891690 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 2114 891. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405958 A.U. after 6 cycles NFock= 6 Conv=0.58D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001246 0.000004077 -0.000000147 2 6 -0.000009254 0.000000419 0.000000982 3 1 -0.000006897 0.000003905 0.000003355 4 1 -0.000006397 0.000007013 0.000003011 5 1 -0.000008902 0.000004716 0.000002756 6 6 -0.000001101 0.000009672 0.000000641 7 1 -0.000000837 0.000010085 0.000002350 8 1 0.000001070 0.000007005 0.000001335 9 1 -0.000003344 0.000007566 0.000002620 10 6 -0.000002785 -0.000004954 0.000004113 11 1 -0.000000784 -0.000001054 -0.000000833 12 1 -0.000002177 0.000001859 -0.000001085 13 1 -0.000003994 0.000001846 -0.000000270 14 6 0.000001665 0.000002356 0.000000469 15 1 0.000000637 0.000001919 0.000001889 16 1 0.000001130 0.000005967 0.000001045 17 6 0.000004401 0.000001390 -0.000002647 18 1 0.000006215 0.000005395 -0.000000024 19 1 0.000005734 0.000001158 0.000000339 20 6 0.000007972 0.000001772 0.000000080 21 1 0.000006726 -0.000000956 -0.000001756 22 1 0.000010708 0.000001100 -0.000001965 23 1 0.000008024 0.000003852 -0.000000714 24 7 -0.000000099 -0.000008796 -0.000004027 25 8 0.000005333 -0.000005071 -0.000003223 26 8 -0.000004852 -0.000004767 -0.000003082 27 16 0.000002857 -0.000008866 -0.000001274 28 16 -0.000003349 -0.000004474 0.000003472 29 8 0.000004472 -0.000012279 -0.000002670 30 8 -0.000004650 -0.000010277 -0.000001683 31 9 0.000000112 -0.000009994 -0.000001452 32 9 -0.000006386 -0.000011586 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012279 RMS 0.000004821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002060 RMS 0.000000520 Search for a local minimum. Step number 51 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -6.35D-09 DEPred=-1.12D-09 R= 5.66D+00 Trust test= 5.66D+00 RLast= 9.72D-04 DXMaxT set to 6.90D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00049 0.00086 0.00134 0.00180 Eigenvalues --- 0.00243 0.00329 0.00371 0.00415 0.00550 Eigenvalues --- 0.00977 0.01052 0.01503 0.02316 0.02469 Eigenvalues --- 0.03152 0.03662 0.03944 0.04045 0.04483 Eigenvalues --- 0.04556 0.04967 0.05207 0.05421 0.05490 Eigenvalues --- 0.05535 0.05627 0.06023 0.06150 0.06238 Eigenvalues --- 0.06461 0.06717 0.06814 0.07415 0.08226 Eigenvalues --- 0.08431 0.08825 0.09397 0.10713 0.10802 Eigenvalues --- 0.10942 0.11369 0.12043 0.12484 0.13141 Eigenvalues --- 0.13603 0.14151 0.14825 0.15429 0.15809 Eigenvalues --- 0.15976 0.16044 0.16067 0.16190 0.16457 Eigenvalues --- 0.16782 0.18468 0.19032 0.20812 0.23509 Eigenvalues --- 0.24614 0.24938 0.25261 0.25971 0.29358 Eigenvalues --- 0.29566 0.29933 0.32544 0.33737 0.34082 Eigenvalues --- 0.34267 0.34371 0.34543 0.34621 0.34651 Eigenvalues --- 0.34677 0.34694 0.34702 0.34724 0.34799 Eigenvalues --- 0.35006 0.35526 0.37337 0.40830 0.44194 Eigenvalues --- 0.48618 0.81246 0.91781 0.98650 1.00905 Eigenvalue 1 is 8.00D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48861 -0.45579 -0.45423 -0.45412 0.15153 D39 D37 D38 D40 R20 1 -0.10042 -0.10024 -0.09935 0.09472 0.08736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.51212052D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.70391 -0.76161 -0.08671 0.13969 0.00472 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40944 0.00000 0.00000 0.00000 0.00000 3.40944 R3 3.41110 0.00000 0.00000 0.00000 0.00000 3.41110 R4 3.42389 0.00000 0.00001 0.00000 0.00001 3.42389 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82933 0.00000 0.00008 -0.00005 0.00003 4.82936 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12024 0.00000 0.00005 0.00006 0.00011 5.12035 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 -0.00001 0.00000 0.00000 2.89738 R19 4.57938 0.00000 0.00006 -0.00005 0.00001 4.57939 R20 4.85646 0.00000 -0.00003 -0.00002 -0.00005 4.85641 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78968 0.00000 0.00000 0.00003 0.00003 4.78970 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01483 0.00000 -0.00001 0.00000 -0.00001 3.01482 R29 3.01023 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11820 0.00000 0.00001 0.00000 0.00001 3.11821 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00001 0.00000 0.00001 3.12324 A1 1.90746 0.00000 -0.00001 0.00000 -0.00001 1.90745 A2 1.89742 0.00000 0.00001 0.00000 0.00002 1.89744 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88988 0.00000 0.00001 0.00000 0.00000 1.88989 A5 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A6 1.96023 0.00000 -0.00001 0.00000 -0.00001 1.96022 A7 1.90285 0.00000 0.00000 0.00000 0.00000 1.90285 A8 1.91441 0.00000 0.00000 0.00000 -0.00001 1.91440 A9 1.91147 0.00000 0.00000 0.00000 0.00000 1.91146 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A12 1.91151 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.58457 0.00000 -0.00003 0.00001 -0.00002 2.58455 A14 1.91397 0.00000 0.00000 0.00000 0.00000 1.91397 A15 1.91496 0.00000 0.00001 0.00000 0.00001 1.91497 A16 1.91009 0.00000 -0.00001 0.00000 -0.00001 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91011 0.00000 0.00000 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0.00000 3.11640 D81 1.25548 0.00000 0.00002 -0.00001 0.00001 1.25550 D82 -0.06687 0.00000 -0.00009 0.00000 -0.00009 -0.06696 D83 2.35822 0.00000 -0.00008 0.00000 -0.00007 2.35815 D84 -1.97110 0.00000 -0.00008 0.00000 -0.00008 -1.97118 D85 -3.01840 0.00000 0.00006 0.00003 0.00009 -3.01831 D86 -0.59331 0.00000 0.00007 0.00003 0.00010 -0.59321 D87 1.36056 0.00000 0.00006 0.00003 0.00009 1.36065 D88 0.05566 0.00000 0.00002 0.00001 0.00004 0.05570 D89 -2.36672 0.00000 0.00001 0.00002 0.00003 -2.36670 D90 1.95632 0.00000 0.00001 0.00001 0.00003 1.95634 D91 3.06853 0.00000 -0.00008 0.00000 -0.00008 3.06845 D92 0.64615 0.00000 -0.00009 0.00000 -0.00009 0.64606 D93 -1.31400 0.00000 -0.00009 0.00000 -0.00009 -1.31409 D94 -0.25302 0.00000 0.00003 0.00000 0.00003 -0.25300 D95 -2.64679 0.00000 0.00002 -0.00001 0.00001 -2.64678 D96 1.62679 0.00000 0.00002 -0.00001 0.00001 1.62681 D97 1.10410 0.00000 -0.00001 -0.00001 -0.00002 1.10409 D98 -2.78516 0.00000 0.00001 -0.00001 0.00000 -2.78516 D99 -0.77876 0.00000 0.00001 -0.00001 -0.00001 -0.77877 D100 -0.05227 0.00000 -0.00002 -0.00001 -0.00003 -0.05230 D101 2.34165 0.00000 -0.00001 -0.00002 -0.00002 2.34163 D102 -1.93514 0.00000 -0.00001 -0.00002 -0.00002 -1.93516 D103 -0.58566 0.00000 0.00003 0.00000 0.00003 -0.58563 D104 1.36478 0.00000 0.00003 0.00000 0.00003 1.36481 D105 -2.71382 0.00000 0.00003 0.00000 0.00003 -2.71379 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.563003D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160850 -0.597266 -0.028767 2 6 0 0.105401 -2.343520 0.412449 3 1 0 1.084552 -2.646877 0.788606 4 1 0 -0.646331 -2.503255 1.187702 5 1 0 -0.148734 -2.934678 -0.469467 6 6 0 -1.470656 -0.073066 -0.593159 7 1 0 -2.179284 -0.122338 0.235525 8 1 0 -1.419736 0.951344 -0.966087 9 1 0 -1.805634 -0.730977 -1.397267 10 6 0 1.327329 -0.380355 -1.389125 11 1 0 1.497489 0.680199 -1.575175 12 1 0 2.269708 -0.868509 -1.151631 13 1 0 0.898818 -0.837395 -2.283596 14 6 0 0.627285 0.360694 1.436682 15 1 0 1.572031 -0.054981 1.788625 16 1 0 -0.132556 0.138668 2.193053 17 6 0 0.750058 1.870192 1.197656 18 1 0 -0.238166 2.290847 0.988518 19 1 0 1.374582 2.062079 0.323044 20 6 0 1.369989 2.567394 2.406898 21 1 0 2.370353 2.175120 2.609568 22 1 0 1.461746 3.642403 2.230058 23 1 0 0.762720 2.423950 3.306210 24 7 0 3.767579 0.096905 0.774268 25 8 0 3.852541 2.397779 -0.090757 26 8 0 3.256352 -1.988082 1.963464 27 16 0 4.652923 1.200862 0.037607 28 16 0 4.325562 -1.315108 1.256289 29 8 0 6.042498 1.290438 0.436830 30 8 0 5.675588 -1.342406 1.778988 31 9 0 4.729934 0.606555 -1.499810 32 9 0 4.443356 -2.150476 -0.164927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801985 0.000000 3 H 2.392118 1.091905 0.000000 4 H 2.400862 1.091620 1.782095 0.000000 5 H 2.398657 1.091709 1.785096 1.783238 0.000000 6 C 1.804199 2.941116 3.881090 3.123587 3.154616 7 H 2.402422 3.191353 4.163150 2.987533 3.539690 8 H 2.403125 3.883624 4.722033 4.143817 4.118646 9 H 2.399527 3.086652 4.099011 3.341709 2.909026 10 C 1.805075 2.931347 3.152550 3.878412 3.090162 11 H 2.410372 3.877039 4.102123 4.729042 4.123103 12 H 2.404512 3.050612 2.886470 4.080216 3.253193 13 H 2.384640 3.188508 3.570314 4.148794 2.964292 14 C 1.811847 2.938399 3.110399 3.144248 3.885240 15 H 2.363984 3.046683 2.820568 3.358018 4.043843 16 H 2.358849 3.064054 3.348594 2.873056 4.066292 17 C 2.817735 4.334455 4.547870 4.590974 5.164678 18 H 3.087924 4.682654 5.115727 4.815567 5.425848 19 H 2.944322 4.585642 4.740794 5.066952 5.283573 20 C 4.172476 5.449228 5.467080 5.591375 6.391619 21 H 4.419145 5.511393 5.312330 5.745371 6.475824 22 H 4.976888 6.401145 6.463366 6.580244 7.289656 23 H 4.540052 5.615576 5.670555 5.545345 6.618261 24 N 3.759686 4.415670 3.837601 5.139491 5.106357 25 O 4.754232 6.064173 5.820962 6.774544 6.677479 26 O 3.935161 3.529940 2.555586 4.012250 4.290665 27 S 4.839048 5.777812 5.301167 6.566986 6.357336 28 S 4.417182 4.424868 3.535036 5.112349 5.061675 29 O 6.194674 6.960989 6.340932 7.726342 7.550121 30 O 5.851116 5.822083 4.874435 6.454755 6.443105 31 F 4.948704 5.809129 5.395412 6.767412 6.115827 32 F 4.557506 4.380466 3.526642 5.278160 4.668512 6 7 8 9 10 6 C 0.000000 7 H 1.091466 0.000000 8 H 1.091368 1.781454 0.000000 9 H 1.091626 1.782152 1.779055 0.000000 10 C 2.925185 3.873292 3.082004 3.152532 0.000000 11 H 3.215843 4.176285 2.992442 3.596343 1.090111 12 H 3.864575 4.719587 4.118044 4.085054 1.087555 13 H 3.009349 4.041286 3.211091 2.847976 1.092055 14 C 2.951230 3.090781 3.211302 3.891286 3.004063 15 H 3.864086 4.060667 4.189486 4.692068 3.203723 16 H 3.098115 2.844140 3.506770 4.055350 3.902902 17 C 3.451788 3.671091 3.199073 4.475630 3.477016 18 H 3.099809 3.187224 2.647802 4.156963 3.903752 19 H 3.673370 4.172445 3.271666 4.568851 2.983159 20 C 4.903227 4.954478 4.665963 5.952773 4.806332 21 H 5.483170 5.622596 5.352356 6.476032 4.858796 22 H 5.511283 5.604332 5.075439 6.554366 5.412867 23 H 5.140830 4.956619 5.018387 6.218738 5.498098 24 N 5.416443 5.975240 5.537792 6.038349 3.295886 25 O 5.890153 6.545255 5.536721 6.596289 3.972466 26 O 5.705103 6.001076 6.252063 6.204718 4.188767 27 S 6.286412 6.961974 6.160101 6.892301 3.949099 28 S 6.209610 6.691612 6.563856 6.706276 4.106261 29 O 7.705030 8.344708 7.600532 8.309224 5.325268 30 O 7.635909 8.097522 7.946090 8.150529 5.465331 31 F 6.303270 7.161003 6.182408 6.671818 3.544568 32 F 6.282877 6.937800 6.681242 6.525605 3.787032 11 12 13 14 15 11 H 0.000000 12 H 1.781631 0.000000 13 H 1.778582 1.778103 0.000000 14 C 3.151289 3.302705 3.917858 0.000000 15 H 3.444009 3.129488 4.200996 1.090501 0.000000 16 H 4.141237 4.239362 4.696468 1.094875 1.762577 17 C 3.108590 3.915223 4.412739 1.533229 2.175126 18 H 3.489872 4.566312 4.667479 2.162255 3.069184 19 H 2.351156 3.400627 3.927832 2.166415 2.582413 20 C 4.408477 5.027728 5.815094 2.522390 2.701838 21 H 4.528660 4.839466 5.931586 2.775985 2.506913 22 H 4.822420 5.695345 6.384242 3.477842 3.725275 23 H 5.235311 5.743140 6.473084 2.787563 3.017142 24 N 3.318648 2.623877 4.295723 3.220221 2.423309 25 O 3.271063 3.781462 4.898915 4.109144 3.840421 26 O 4.768154 3.454088 4.991950 3.564581 2.569900 27 S 3.581748 3.372877 4.861664 4.343852 3.759668 28 S 4.471738 3.197509 4.949906 4.064247 3.074612 29 O 5.007761 4.627981 6.195630 5.584680 4.860306 30 O 5.726942 4.518089 6.291038 5.338828 4.300784 31 F 3.234162 2.889594 4.168544 5.051253 4.606928 32 F 4.321997 2.709570 4.333208 4.840818 4.056104 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468589 1.094201 0.000000 19 H 3.076997 1.091695 1.759587 0.000000 20 C 2.863928 1.527308 2.162046 2.144251 0.000000 21 H 3.253487 2.170676 3.073365 2.496504 1.093473 22 H 3.849589 2.170964 2.501565 2.478251 1.093314 23 H 2.695024 2.180094 2.528079 3.066693 1.094585 24 N 4.150392 3.525513 4.572229 3.129209 3.810149 25 O 5.118630 3.400553 4.232040 2.534602 3.525637 26 O 4.007552 4.664145 5.609938 4.757714 4.950491 27 S 5.354906 4.126266 5.100495 3.401571 4.273008 28 S 4.781821 4.788925 5.822562 4.580898 5.013296 29 O 6.522437 5.378187 6.383723 4.732633 5.229160 30 O 6.008292 5.909280 6.985547 5.675293 5.849700 31 F 6.123721 4.971168 5.806086 4.086530 5.513300 32 F 5.633757 5.626976 6.555336 5.234607 6.190167 21 22 23 24 25 21 H 0.000000 22 H 1.767064 0.000000 23 H 1.769664 1.769568 0.000000 24 N 3.104762 4.472890 4.566733 0.000000 25 O 3.088400 3.556849 4.592066 2.459574 0.000000 26 O 4.305194 5.915576 5.242823 2.454121 4.879655 27 S 3.574114 4.577289 5.226222 1.595376 1.445579 28 S 4.223257 5.807459 5.556670 1.592944 3.977916 29 O 4.357533 5.452585 6.115083 2.591069 2.510072 30 O 4.897697 6.542801 6.376059 2.592601 4.561626 31 F 4.991493 5.814579 6.491497 2.521368 2.442075 32 F 5.541295 6.941426 6.820649 2.527743 4.587067 26 27 28 29 30 26 O 0.000000 27 S 3.978529 0.000000 28 S 1.447825 2.814686 0.000000 29 O 4.565294 1.448559 3.226183 0.000000 30 O 2.510704 3.247532 1.447940 2.977898 0.000000 31 F 4.571416 1.650085 3.384138 2.437436 3.929787 32 F 2.442416 3.363987 1.652746 3.841778 2.439299 31 32 31 F 0.000000 32 F 3.076566 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628032 -0.451791 -0.369331 2 6 0 -2.733862 -2.198640 0.060170 3 1 0 -1.751052 -2.545233 0.386075 4 1 0 -3.453411 -2.335385 0.869604 5 1 0 -3.054118 -2.770216 -0.813080 6 6 0 -4.261868 0.143816 -0.849918 7 1 0 -4.931299 0.115157 0.011674 8 1 0 -4.186910 1.168959 -1.216727 9 1 0 -4.661809 -0.491941 -1.642071 10 6 0 -1.520322 -0.268968 -1.782784 11 1 0 -1.315903 0.785591 -1.968424 12 1 0 -0.588457 -0.797328 -1.595063 13 1 0 -2.009703 -0.699335 -2.659069 14 6 0 -2.052813 0.471858 1.079388 15 1 0 -1.110114 0.014683 1.381882 16 1 0 -2.783920 0.273393 1.869860 17 6 0 -1.879801 1.977418 0.846696 18 1 0 -2.858828 2.439919 0.688978 19 1 0 -1.290659 2.152439 -0.055566 20 6 0 -1.174404 2.636842 2.030015 21 1 0 -0.182407 2.202268 2.180910 22 1 0 -1.047194 3.708937 1.857485 23 1 0 -1.743151 2.509276 2.956497 24 7 0 1.038559 0.087308 0.263691 25 8 0 1.176254 2.391293 -0.586132 26 8 0 0.499885 -1.986878 1.459640 27 16 0 1.932068 1.161639 -0.506166 28 16 0 1.560616 -1.350914 0.706913 29 8 0 3.341719 1.190735 -0.173964 30 8 0 2.931931 -1.438207 1.163427 31 9 0 1.910680 0.579963 -2.050179 32 9 0 1.575616 -2.176248 -0.724928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015438 0.2832981 0.2395019 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1709254956 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0997500634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1233952178 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1793 611. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 284. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405958 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000028 0.000004098 0.000001295 2 6 -0.000007802 0.000001623 0.000000995 3 1 -0.000007071 0.000003741 0.000003132 4 1 -0.000006489 0.000006772 0.000002872 5 1 -0.000008939 0.000004462 0.000002807 6 6 -0.000001748 0.000009078 0.000000360 7 1 -0.000000742 0.000010280 0.000002325 8 1 0.000001402 0.000007223 0.000001360 9 1 -0.000003472 0.000008059 0.000002544 10 6 -0.000003686 -0.000004618 0.000002543 11 1 0.000000079 -0.000000823 -0.000000597 12 1 -0.000002204 0.000001513 -0.000000590 13 1 -0.000004354 0.000001264 0.000000295 14 6 0.000000263 0.000001458 0.000000328 15 1 0.000000136 0.000001830 0.000001222 16 1 0.000001260 0.000005682 0.000000996 17 6 0.000004919 0.000003070 -0.000001564 18 1 0.000006296 0.000005406 0.000000096 19 1 0.000005541 0.000000537 -0.000000024 20 6 0.000008286 0.000001680 -0.000000635 21 1 0.000006695 -0.000000958 -0.000001720 22 1 0.000010675 0.000001140 -0.000001848 23 1 0.000007892 0.000003738 -0.000000935 24 7 -0.000000294 -0.000007717 -0.000000280 25 8 0.000004165 -0.000005200 -0.000002878 26 8 -0.000005245 -0.000004283 -0.000002860 27 16 0.000006057 -0.000009998 -0.000005288 28 16 -0.000003839 -0.000007110 -0.000000065 29 8 0.000002598 -0.000012261 -0.000002679 30 8 -0.000004362 -0.000009972 -0.000001337 31 9 0.000000085 -0.000009161 0.000000251 32 9 -0.000006075 -0.000010555 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012261 RMS 0.000004760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002298 RMS 0.000000435 Search for a local minimum. Step number 52 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -2.12D-09 DEPred=-5.56D-10 R= 3.81D+00 Trust test= 3.81D+00 RLast= 8.82D-04 DXMaxT set to 6.90D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00047 0.00081 0.00134 0.00175 Eigenvalues --- 0.00245 0.00301 0.00341 0.00412 0.00553 Eigenvalues --- 0.00975 0.01015 0.01503 0.02054 0.02605 Eigenvalues --- 0.02959 0.03711 0.03906 0.04060 0.04449 Eigenvalues --- 0.04537 0.04925 0.05208 0.05426 0.05478 Eigenvalues --- 0.05518 0.05640 0.05846 0.06143 0.06196 Eigenvalues --- 0.06447 0.06470 0.06782 0.07389 0.08262 Eigenvalues --- 0.08400 0.09130 0.09512 0.10517 0.10783 Eigenvalues --- 0.10988 0.11371 0.11931 0.12294 0.13110 Eigenvalues --- 0.13590 0.14297 0.14663 0.15475 0.15803 Eigenvalues --- 0.15963 0.16049 0.16068 0.16204 0.16478 Eigenvalues --- 0.16827 0.18238 0.19048 0.20973 0.23567 Eigenvalues --- 0.24632 0.24886 0.25217 0.25855 0.29484 Eigenvalues --- 0.29581 0.29923 0.32615 0.33808 0.34083 Eigenvalues --- 0.34267 0.34374 0.34541 0.34614 0.34651 Eigenvalues --- 0.34677 0.34685 0.34703 0.34720 0.34762 Eigenvalues --- 0.34992 0.35718 0.37035 0.41443 0.44515 Eigenvalues --- 0.49531 0.81272 0.91525 0.99159 1.00683 Eigenvalue 1 is 8.54D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48981 -0.45889 -0.45700 -0.45626 0.14730 D39 D37 D38 D40 R20 1 -0.09725 -0.09712 -0.09681 0.09198 0.08640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-9.53605286D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.70645 -0.72163 -0.12868 0.15974 -0.01589 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40944 0.00000 0.00000 0.00000 0.00000 3.40944 R3 3.41110 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42389 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82936 0.00000 0.00000 -0.00004 -0.00004 4.82932 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12035 0.00000 0.00007 0.00004 0.00011 5.12045 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89738 0.00000 0.00000 0.00000 0.00000 2.89738 R19 4.57939 0.00000 0.00000 -0.00002 -0.00002 4.57937 R20 4.85641 0.00000 -0.00003 -0.00002 -0.00005 4.85636 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88620 R24 4.78970 0.00000 0.00004 -0.00005 0.00000 4.78970 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01023 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11821 0.00000 0.00000 0.00000 0.00000 3.11821 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00001 0.00000 0.00001 3.12324 A1 1.90745 0.00000 -0.00001 0.00000 -0.00001 1.90744 A2 1.89744 0.00000 0.00001 0.00000 0.00001 1.89745 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A5 1.90942 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96022 0.00000 -0.00001 0.00000 -0.00001 1.96021 A7 1.90285 0.00000 0.00000 0.00000 0.00000 1.90285 A8 1.91440 0.00000 0.00000 0.00000 0.00000 1.91440 A9 1.91146 0.00000 0.00000 0.00000 0.00000 1.91146 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91410 0.00000 0.00000 0.00000 0.00001 1.91411 A12 1.91152 0.00000 0.00000 0.00000 0.00001 1.91152 A13 2.58455 0.00000 -0.00001 0.00000 -0.00001 2.58454 A14 1.91397 0.00000 0.00000 0.00000 -0.00001 1.91397 A15 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A16 1.91008 0.00000 -0.00001 0.00000 -0.00001 1.91007 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A19 1.90532 0.00000 0.00000 0.00000 0.00000 1.90533 A20 1.92453 0.00000 -0.00001 0.00000 -0.00001 1.92452 A21 1.91925 0.00000 0.00001 0.00000 0.00002 1.91927 A22 1.88958 0.00000 0.00001 0.00000 0.00001 1.88959 A23 1.91633 0.00000 0.00000 0.00000 0.00000 1.91632 A24 1.90564 0.00000 -0.00001 0.00000 -0.00001 1.90563 A25 1.90818 0.00000 0.00000 0.00000 0.00001 1.90819 A26 2.98025 0.00000 -0.00002 -0.00001 -0.00003 2.98021 A27 1.85722 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84718 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99880 0.00000 0.00000 0.00000 0.00000 1.99880 A30 1.87652 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93502 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24712 0.00000 0.00000 0.00000 0.00000 2.24713 A34 2.63931 0.00000 -0.00001 -0.00001 -0.00002 2.63929 A35 1.02607 0.00000 0.00000 0.00000 0.00001 1.02608 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00001 0.00000 0.00000 1.92171 A38 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A39 1.87126 0.00000 0.00000 0.00000 0.00000 1.87126 A40 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A41 1.89850 0.00000 -0.00001 0.00000 -0.00001 1.89849 A42 2.36508 0.00000 0.00000 0.00001 0.00001 2.36509 A43 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94496 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40303 0.00000 0.00000 -0.00001 -0.00001 2.40302 A50 1.70635 0.00000 -0.00001 0.00000 -0.00001 1.70634 A51 2.16363 0.00000 0.00000 0.00001 0.00001 2.16364 A52 2.00109 0.00000 -0.00001 0.00001 0.00000 2.00110 A53 1.16544 0.00000 0.00001 0.00001 0.00002 1.16546 A54 2.12101 0.00000 0.00000 0.00001 0.00002 2.12102 A55 1.67211 0.00000 0.00000 0.00000 0.00000 1.67211 A56 1.88251 0.00000 0.00000 0.00000 0.00000 1.88251 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77919 0.00000 -0.00001 0.00000 -0.00001 1.77919 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80728 0.00000 0.00000 0.00000 0.00000 1.80728 A62 1.87668 0.00000 0.00000 0.00000 0.00000 1.87668 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78522 A65 2.09840 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58763 0.00000 -0.00002 -0.00001 -0.00003 1.58759 D1 -3.10490 0.00000 -0.00001 0.00001 0.00000 -3.10491 D2 -1.01442 0.00000 -0.00002 0.00001 -0.00001 -1.01443 D3 1.08389 0.00000 -0.00002 0.00001 -0.00001 1.08388 D4 1.11879 0.00000 -0.00002 0.00001 -0.00001 1.11878 D5 -3.07391 0.00000 -0.00002 0.00001 -0.00001 -3.07393 D6 -0.97560 0.00000 -0.00002 0.00001 -0.00001 -0.97561 D7 -1.02097 0.00000 -0.00001 0.00001 0.00000 -1.02097 D8 1.06952 0.00000 -0.00002 0.00001 -0.00001 1.06950 D9 -3.11536 0.00000 -0.00001 0.00001 -0.00001 -3.11536 D10 1.15284 0.00000 0.00001 0.00001 0.00002 1.15286 D11 -3.03282 0.00000 0.00001 0.00001 0.00003 -3.03279 D12 -0.94261 0.00000 0.00002 0.00001 0.00004 -0.94258 D13 -3.06613 0.00000 0.00002 0.00001 0.00003 -3.06610 D14 -0.96860 0.00000 0.00003 0.00001 0.00004 -0.96856 D15 1.12160 0.00000 0.00003 0.00001 0.00005 1.12165 D16 -0.92458 0.00000 0.00001 0.00001 0.00002 -0.92456 D17 1.17295 0.00000 0.00002 0.00001 0.00003 1.17298 D18 -3.02003 0.00000 0.00002 0.00001 0.00004 -3.02000 D19 -2.98959 0.00000 -0.00002 0.00000 -0.00003 -2.98962 D20 -0.87395 0.00000 -0.00002 0.00000 -0.00003 -0.87398 D21 1.20982 0.00000 -0.00001 0.00000 -0.00001 1.20982 D22 1.22302 0.00000 -0.00002 0.00000 -0.00002 1.22300 D23 -2.94453 0.00000 -0.00002 0.00000 -0.00002 -2.94455 D24 -0.86075 0.00000 0.00000 0.00000 0.00000 -0.86076 D25 -0.88732 0.00000 -0.00002 0.00000 -0.00002 -0.88734 D26 1.22832 0.00000 -0.00002 0.00000 -0.00002 1.22829 D27 -2.97110 0.00000 0.00000 0.00000 0.00000 -2.97110 D28 0.97073 0.00000 0.00001 0.00001 0.00001 0.97074 D29 -1.02218 0.00000 0.00000 0.00000 0.00001 -1.02217 D30 3.11497 0.00000 0.00001 0.00000 0.00001 3.11498 D31 3.05343 0.00000 0.00000 0.00001 0.00001 3.05344 D32 1.06053 0.00000 0.00000 0.00000 0.00000 1.06053 D33 -1.08551 0.00000 0.00000 0.00000 0.00000 -1.08550 D34 -1.13069 0.00000 0.00000 0.00000 0.00000 -1.13069 D35 -3.12360 0.00000 0.00000 0.00000 0.00000 -3.12360 D36 1.01355 0.00000 0.00000 0.00000 0.00000 1.01356 D37 0.49374 0.00000 0.00004 -0.00002 0.00001 0.49375 D38 -1.59980 0.00000 0.00005 -0.00002 0.00002 -1.59978 D39 2.58650 0.00000 0.00004 -0.00002 0.00002 2.58652 D40 0.04168 0.00000 -0.00003 0.00002 -0.00002 0.04166 D41 -1.39461 0.00000 -0.00004 0.00002 -0.00002 -1.39463 D42 -0.12034 0.00000 0.00027 0.00002 0.00029 -0.12005 D43 2.00021 0.00000 0.00026 0.00002 0.00028 2.00049 D44 -2.19272 0.00000 0.00025 0.00002 0.00027 -2.19246 D45 -0.75064 0.00000 -0.00028 -0.00001 -0.00029 -0.75094 D46 1.23145 0.00000 -0.00001 -0.00001 -0.00002 1.23143 D47 -0.42050 0.00000 -0.00002 -0.00001 -0.00003 -0.42054 D48 -3.07894 0.00000 -0.00001 -0.00001 -0.00002 -3.07896 D49 1.55229 0.00000 -0.00002 -0.00001 -0.00003 1.55226 D50 -0.95236 0.00000 -0.00001 -0.00001 -0.00002 -0.95238 D51 -2.60432 0.00000 -0.00002 -0.00001 -0.00003 -2.60435 D52 1.18396 0.00000 -0.00002 0.00000 -0.00002 1.18394 D53 -0.87069 0.00000 -0.00002 0.00000 -0.00002 -0.87071 D54 -2.97405 0.00000 -0.00002 0.00000 -0.00001 -2.97406 D55 -2.99759 0.00000 -0.00001 0.00000 -0.00001 -2.99761 D56 1.23094 0.00000 -0.00002 0.00000 -0.00002 1.23092 D57 -0.87241 0.00000 -0.00002 0.00000 -0.00001 -0.87242 D58 -0.90992 0.00000 -0.00002 0.00000 -0.00002 -0.90994 D59 -2.96457 0.00000 -0.00002 0.00000 -0.00002 -2.96460 D60 1.21526 0.00000 -0.00002 0.00000 -0.00001 1.21524 D61 0.71962 0.00000 0.00006 0.00003 0.00009 0.71971 D62 -2.58092 0.00000 -0.00001 0.00000 -0.00001 -2.58093 D63 -3.01762 0.00000 0.00005 0.00002 0.00007 -3.01755 D64 -0.03498 0.00000 -0.00001 -0.00001 -0.00003 -0.03500 D65 -0.08796 0.00000 0.00002 0.00001 0.00003 -0.08793 D66 2.03941 0.00000 0.00003 0.00002 0.00005 2.03946 D67 -2.08905 0.00000 0.00001 0.00000 0.00001 -2.08903 D68 0.03833 0.00000 0.00001 0.00001 0.00003 0.03835 D69 -1.55395 0.00000 0.00001 0.00000 0.00002 -1.55393 D70 2.64868 0.00000 0.00001 0.00000 0.00001 2.64869 D71 0.57270 0.00000 0.00001 0.00000 0.00001 0.57271 D72 1.04803 0.00000 0.00001 0.00000 0.00000 1.04804 D73 3.13522 0.00000 0.00000 0.00000 0.00000 3.13522 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11398 0.00000 0.00001 0.00000 0.00001 -3.11398 D76 -1.02680 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07143 0.00000 0.00000 0.00000 0.00000 1.07143 D78 -1.06900 0.00000 0.00000 0.00000 0.00001 -1.06900 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01819 D80 3.11640 0.00000 0.00000 0.00000 0.00000 3.11641 D81 1.25550 0.00000 0.00001 -0.00003 -0.00001 1.25549 D82 -0.06696 0.00000 -0.00003 -0.00005 -0.00008 -0.06704 D83 2.35815 0.00000 -0.00002 -0.00005 -0.00008 2.35807 D84 -1.97118 0.00000 -0.00003 -0.00005 -0.00008 -1.97126 D85 -3.01831 0.00000 0.00005 -0.00001 0.00004 -3.01828 D86 -0.59321 0.00000 0.00005 -0.00001 0.00004 -0.59317 D87 1.36065 0.00000 0.00005 -0.00001 0.00004 1.36069 D88 0.05570 0.00000 0.00002 0.00002 0.00004 0.05574 D89 -2.36670 0.00000 0.00001 0.00002 0.00003 -2.36666 D90 1.95634 0.00000 0.00001 0.00002 0.00003 1.95638 D91 3.06845 0.00000 -0.00003 -0.00001 -0.00004 3.06841 D92 0.64606 0.00000 -0.00004 -0.00001 -0.00005 0.64601 D93 -1.31409 0.00000 -0.00004 -0.00001 -0.00005 -1.31413 D94 -0.25300 0.00000 0.00000 0.00004 0.00004 -0.25296 D95 -2.64678 0.00000 -0.00001 0.00004 0.00004 -2.64675 D96 1.62681 0.00000 -0.00001 0.00004 0.00003 1.62684 D97 1.10409 0.00000 -0.00001 -0.00001 -0.00002 1.10407 D98 -2.78516 0.00000 0.00000 -0.00001 -0.00001 -2.78518 D99 -0.77877 0.00000 0.00000 -0.00001 -0.00001 -0.77878 D100 -0.05230 0.00000 -0.00002 -0.00002 -0.00004 -0.05234 D101 2.34163 0.00000 -0.00001 -0.00002 -0.00003 2.34160 D102 -1.93516 0.00000 -0.00001 -0.00002 -0.00003 -1.93519 D103 -0.58563 0.00000 0.00001 0.00000 0.00002 -0.58562 D104 1.36481 0.00000 0.00001 0.00000 0.00001 1.36482 D105 -2.71379 0.00000 0.00001 0.00000 0.00001 -2.71378 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.275880D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160850 -0.597269 -0.028768 2 6 0 0.105394 -2.343525 0.412449 3 1 0 1.084548 -2.646884 0.788596 4 1 0 -0.646328 -2.503249 1.187714 5 1 0 -0.148755 -2.934681 -0.469463 6 6 0 -1.470662 -0.073074 -0.593148 7 1 0 -2.179274 -0.122326 0.235551 8 1 0 -1.419752 0.951325 -0.966106 9 1 0 -1.805654 -0.731012 -1.397228 10 6 0 1.327321 -0.380341 -1.389128 11 1 0 1.497447 0.680219 -1.575176 12 1 0 2.269718 -0.868465 -1.151649 13 1 0 0.898817 -0.837376 -2.283605 14 6 0 0.627299 0.360690 1.436679 15 1 0 1.572051 -0.054977 1.788613 16 1 0 -0.132533 0.138664 2.193059 17 6 0 0.750061 1.870188 1.197650 18 1 0 -0.238164 2.290837 0.988507 19 1 0 1.374592 2.062080 0.323045 20 6 0 1.369985 2.567398 2.406893 21 1 0 2.370352 2.175134 2.609564 22 1 0 1.461732 3.642407 2.230049 23 1 0 0.762717 2.423952 3.306206 24 7 0 3.767578 0.096884 0.774223 25 8 0 3.852551 2.397776 -0.090755 26 8 0 3.256330 -1.988081 1.963443 27 16 0 4.652936 1.200861 0.037613 28 16 0 4.325554 -1.315116 1.256284 29 8 0 6.042499 1.290438 0.436880 30 8 0 5.675569 -1.342402 1.779012 31 9 0 4.729994 0.606576 -1.499810 32 9 0 4.443378 -2.150510 -0.164918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801987 0.000000 3 H 2.392117 1.091905 0.000000 4 H 2.400860 1.091620 1.782094 0.000000 5 H 2.398659 1.091708 1.785099 1.783241 0.000000 6 C 1.804200 2.941109 3.881084 3.123580 3.154605 7 H 2.402420 3.191352 4.163147 2.987530 3.539689 8 H 2.403133 3.883622 4.722034 4.143816 4.118632 9 H 2.399523 3.086621 4.098983 3.341675 2.908989 10 C 1.805073 2.931361 3.152560 3.878420 3.090184 11 H 2.410362 3.877047 4.102135 4.729038 4.123116 12 H 2.404523 3.050656 2.886512 4.080253 3.253251 13 H 2.384646 3.188528 3.570327 4.148814 2.964322 14 C 1.811849 2.938403 3.110400 3.144242 3.885243 15 H 2.363989 3.046698 2.820581 3.358024 4.043857 16 H 2.358853 3.064057 3.348594 2.873049 4.066293 17 C 2.817732 4.334456 4.547872 4.590965 5.164679 18 H 3.087915 4.682647 5.115723 4.815553 5.425838 19 H 2.944329 4.585652 4.740801 5.066952 5.283585 20 C 4.172477 5.449235 5.467092 5.591366 6.391625 21 H 4.419153 5.511409 5.312351 5.745371 6.475841 22 H 4.976886 6.401149 6.463376 6.580233 7.289659 23 H 4.540052 5.615580 5.670565 5.545334 6.618263 24 N 3.759671 4.415662 3.837593 5.139478 5.106350 25 O 4.754239 6.064184 5.820969 6.774544 6.677497 26 O 3.935131 3.529918 2.555567 4.012218 4.290651 27 S 4.839061 5.777829 5.301179 6.566990 6.357363 28 S 4.417173 4.424865 3.535032 5.112335 5.061683 29 O 6.194680 6.960999 6.340937 7.726333 7.550147 30 O 5.851103 5.822078 4.874430 6.454733 6.443116 31 F 4.948766 5.809196 5.395468 6.767469 6.115907 32 F 4.557536 4.380492 3.526657 5.278176 4.668550 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782150 1.779058 0.000000 10 C 2.925184 3.873288 3.081994 3.152549 0.000000 11 H 3.215820 4.176253 2.992409 3.596348 1.090112 12 H 3.864584 4.719596 4.118040 4.085078 1.087554 13 H 3.009357 4.041298 3.211077 2.848006 1.092056 14 C 2.951236 3.090772 3.211331 3.891286 3.004055 15 H 3.864093 4.060663 4.189512 4.692068 3.203715 16 H 3.098124 2.844135 3.506804 4.055347 3.902897 17 C 3.451787 3.671069 3.199100 4.475636 3.477000 18 H 3.099800 3.187194 2.647821 4.156962 3.903727 19 H 3.673385 4.172439 3.271704 4.568881 2.983151 20 C 4.903224 4.954450 4.665988 5.952775 4.806325 21 H 5.483174 5.622576 5.352384 6.476041 4.858796 22 H 5.511277 5.604299 5.075459 6.554369 5.412856 23 H 5.140825 4.956588 5.018411 6.218732 5.498090 24 N 5.416432 5.975221 5.537798 6.038338 3.295859 25 O 5.890169 6.545250 5.536753 6.596323 3.972467 26 O 5.705073 6.001037 6.252048 6.204677 4.188751 27 S 6.286431 6.961975 6.160134 6.892335 3.949114 28 S 6.209604 6.691594 6.563864 6.706267 4.106264 29 O 7.705044 8.344698 7.600563 8.309255 5.325290 30 O 7.635898 8.097494 7.946095 8.150521 5.465339 31 F 6.303340 7.161059 6.182481 6.671909 3.544636 32 F 6.282912 6.937826 6.681285 6.525639 3.787083 11 12 13 14 15 11 H 0.000000 12 H 1.781629 0.000000 13 H 1.778574 1.778106 0.000000 14 C 3.151274 3.302697 3.917857 0.000000 15 H 3.444002 3.129480 4.200994 1.090501 0.000000 16 H 4.141221 4.239363 4.696473 1.094875 1.762578 17 C 3.108565 3.915200 4.412728 1.533228 2.175124 18 H 3.489829 4.566282 4.667458 2.162256 3.069184 19 H 2.351143 3.400598 3.927827 2.166415 2.582403 20 C 4.408465 5.027713 5.815089 2.522391 2.701842 21 H 4.528662 4.839457 5.931588 2.775986 2.506918 22 H 4.822402 5.695322 6.384231 3.477841 3.725276 23 H 5.235296 5.743129 6.473080 2.787565 3.017151 24 N 3.318651 2.623827 4.295689 3.220216 2.423300 25 O 3.271088 3.781426 4.898912 4.109139 3.840403 26 O 4.768156 3.454090 4.991934 3.564549 2.569874 27 S 3.581796 3.372859 4.861674 4.343849 3.759651 28 S 4.471768 3.197514 4.949906 4.064229 3.074589 29 O 5.007817 4.627976 6.195651 5.584659 4.860270 30 O 5.726977 4.518098 6.291046 5.338796 4.300745 31 F 3.234264 2.889623 4.168603 5.051291 4.606949 32 F 4.322078 2.709626 4.333251 4.840836 4.056114 16 17 18 19 20 16 H 0.000000 17 C 2.183572 0.000000 18 H 2.468593 1.094201 0.000000 19 H 3.076997 1.091694 1.759589 0.000000 20 C 2.863919 1.527310 2.162047 2.144246 0.000000 21 H 3.253479 2.170677 3.073365 2.496495 1.093473 22 H 3.849580 2.170964 2.501562 2.478244 1.093314 23 H 2.695016 2.180097 2.528084 3.066691 1.094584 24 N 4.150386 3.525522 4.572233 3.129206 3.810184 25 O 5.118622 3.400556 4.232043 2.534600 3.525642 26 O 4.007513 4.664125 5.609914 4.757693 4.950488 27 S 5.354897 4.126272 5.100501 3.401574 4.273018 28 S 4.781795 4.788919 5.822553 4.580890 5.013303 29 O 6.522405 5.378177 6.383715 4.732625 5.229146 30 O 6.008248 5.909259 6.985525 5.675273 5.849686 31 F 6.123757 4.971205 5.806122 4.086565 5.513331 32 F 5.633767 5.627006 6.555364 5.234641 6.190203 21 22 23 24 25 21 H 0.000000 22 H 1.767063 0.000000 23 H 1.769665 1.769568 0.000000 24 N 3.104809 4.472928 4.566768 0.000000 25 O 3.088398 3.556859 4.592070 2.459575 0.000000 26 O 4.305205 5.915577 5.242819 2.454119 4.879646 27 S 3.574119 4.577303 5.226228 1.595374 1.445579 28 S 4.223271 5.807471 5.556673 1.592942 3.977915 29 O 4.357511 5.452581 6.115062 2.591069 2.510074 30 O 4.897686 6.542795 6.376038 2.592600 4.561617 31 F 4.991517 5.814607 6.491528 2.521360 2.442077 32 F 5.541334 6.941467 6.820679 2.527741 4.587100 26 27 28 29 30 26 O 0.000000 27 S 3.978528 0.000000 28 S 1.447825 2.814689 0.000000 29 O 4.565284 1.448559 3.226179 0.000000 30 O 2.510704 3.247527 1.447940 2.977885 0.000000 31 F 4.571439 1.650085 3.384158 2.437438 3.929796 32 F 2.442414 3.364019 1.652749 3.841806 2.439302 31 32 31 F 0.000000 32 F 3.076623 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628035 -0.451784 -0.369334 2 6 0 -2.733879 -2.198634 0.060168 3 1 0 -1.751067 -2.545232 0.386065 4 1 0 -3.453417 -2.335366 0.869614 5 1 0 -3.054149 -2.770207 -0.813077 6 6 0 -4.261876 0.143823 -0.849911 7 1 0 -4.931290 0.115186 0.011695 8 1 0 -4.186927 1.168955 -1.216748 9 1 0 -4.661832 -0.491961 -1.642035 10 6 0 -1.520332 -0.268947 -1.782789 11 1 0 -1.315943 0.785619 -1.968424 12 1 0 -0.588451 -0.797281 -1.595082 13 1 0 -2.009707 -0.699309 -2.659080 14 6 0 -2.052802 0.471862 1.079383 15 1 0 -1.110098 0.014692 1.381868 16 1 0 -2.783900 0.273399 1.869863 17 6 0 -1.879796 1.977422 0.846687 18 1 0 -2.858823 2.439921 0.688964 19 1 0 -1.290645 2.152445 -0.055568 20 6 0 -1.174405 2.636853 2.030009 21 1 0 -0.182405 2.202285 2.180905 22 1 0 -1.047202 3.708948 1.857474 23 1 0 -1.743152 2.509287 2.956491 24 7 0 1.038552 0.087287 0.263646 25 8 0 1.176267 2.391289 -0.586131 26 8 0 0.499852 -1.986875 1.459620 27 16 0 1.932081 1.161634 -0.506160 28 16 0 1.560600 -1.350923 0.706908 29 8 0 3.341723 1.190727 -0.173914 30 8 0 2.931905 -1.438208 1.163453 31 9 0 1.910742 0.579979 -2.050182 32 9 0 1.575628 -2.176285 -0.724919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015429 0.2832975 0.2395009 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1694011541 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0982257720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1218708674 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 291. Iteration 1 A*A^-1 deviation from orthogonality is 7.08D-15 for 2428 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 147. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-12 for 2430 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405958 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000077 0.000003786 0.000002180 2 6 -0.000006415 0.000003209 0.000001366 3 1 -0.000007234 0.000003313 0.000002829 4 1 -0.000006753 0.000006524 0.000002616 5 1 -0.000008989 0.000004171 0.000002727 6 6 -0.000001748 0.000008090 0.000000912 7 1 -0.000000761 0.000010432 0.000002214 8 1 0.000001664 0.000007504 0.000001264 9 1 -0.000003528 0.000008549 0.000002395 10 6 -0.000004228 -0.000003319 0.000000275 11 1 0.000000782 -0.000000738 -0.000000293 12 1 -0.000002433 0.000000818 0.000000230 13 1 -0.000004504 0.000000445 0.000000940 14 6 -0.000000199 0.000001628 -0.000000066 15 1 -0.000000230 0.000001530 0.000001062 16 1 0.000001189 0.000005435 0.000000960 17 6 0.000005537 0.000003834 -0.000000471 18 1 0.000006350 0.000005316 0.000000014 19 1 0.000005205 0.000000324 -0.000000622 20 6 0.000008145 0.000001618 -0.000001175 21 1 0.000006655 -0.000001036 -0.000001603 22 1 0.000010681 0.000001185 -0.000001685 23 1 0.000007784 0.000003668 -0.000000935 24 7 -0.000000685 -0.000006611 0.000001099 25 8 0.000004798 -0.000006281 -0.000002968 26 8 -0.000005723 -0.000004644 -0.000001964 27 16 0.000006675 -0.000009829 -0.000005809 28 16 -0.000004001 -0.000008297 -0.000002318 29 8 0.000001630 -0.000012045 -0.000003043 30 8 -0.000003823 -0.000010084 -0.000000968 31 9 0.000000073 -0.000008764 0.000000320 32 9 -0.000005838 -0.000009730 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012045 RMS 0.000004732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002505 RMS 0.000000397 Search for a local minimum. Step number 53 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -4.01D-09 DEPred=-3.28D-10 R= 1.22D+01 Trust test= 1.22D+01 RLast= 6.52D-04 DXMaxT set to 6.90D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00050 0.00076 0.00128 0.00172 Eigenvalues --- 0.00240 0.00255 0.00338 0.00416 0.00557 Eigenvalues --- 0.00914 0.01002 0.01409 0.01725 0.02745 Eigenvalues --- 0.02807 0.03690 0.03783 0.04048 0.04345 Eigenvalues --- 0.04534 0.04714 0.05207 0.05422 0.05488 Eigenvalues --- 0.05516 0.05635 0.06048 0.06129 0.06208 Eigenvalues --- 0.06414 0.06523 0.06798 0.07392 0.08304 Eigenvalues --- 0.08389 0.08961 0.09702 0.10615 0.10841 Eigenvalues --- 0.11039 0.11353 0.12009 0.12655 0.13079 Eigenvalues --- 0.13615 0.14440 0.14564 0.15603 0.15779 Eigenvalues --- 0.15973 0.16056 0.16083 0.16197 0.16559 Eigenvalues --- 0.16804 0.18151 0.19036 0.20958 0.23572 Eigenvalues --- 0.24850 0.25084 0.25168 0.25722 0.29478 Eigenvalues --- 0.29687 0.29841 0.32728 0.33752 0.34083 Eigenvalues --- 0.34277 0.34374 0.34536 0.34627 0.34651 Eigenvalues --- 0.34677 0.34681 0.34704 0.34719 0.34760 Eigenvalues --- 0.34988 0.35772 0.36878 0.40820 0.44860 Eigenvalues --- 0.49186 0.81145 0.90183 0.98833 1.01528 Eigenvalue 1 is 8.42D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48955 -0.45935 -0.45764 -0.45678 0.14646 D39 D37 D38 D40 R20 1 -0.09769 -0.09747 -0.09717 0.09096 0.08203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-8.14527896D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.12581 -1.23252 0.01271 0.08223 0.01177 Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40944 0.00000 0.00000 0.00000 0.00000 3.40945 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82932 0.00000 -0.00005 -0.00012 -0.00017 4.82915 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06239 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06288 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12045 0.00000 0.00010 0.00005 0.00014 5.12060 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89738 0.00000 0.00000 0.00000 0.00000 2.89738 R19 4.57937 0.00000 -0.00002 -0.00003 -0.00005 4.57933 R20 4.85636 0.00000 -0.00004 0.00005 0.00000 4.85636 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88620 0.00000 0.00000 0.00000 0.00000 2.88620 R24 4.78970 0.00000 0.00000 0.00002 0.00002 4.78972 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 -0.00001 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11821 0.00000 0.00000 0.00000 -0.00001 3.11820 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12325 A1 1.90744 0.00000 -0.00001 0.00000 -0.00001 1.90743 A2 1.89745 0.00000 0.00001 0.00000 0.00001 1.89746 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88989 0.00000 0.00000 0.00000 -0.00001 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96021 0.00000 -0.00001 0.00000 0.00000 1.96020 A7 1.90285 0.00000 -0.00001 0.00000 -0.00001 1.90284 A8 1.91440 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91146 0.00000 0.00000 0.00000 0.00000 1.91147 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91411 0.00000 0.00001 0.00000 0.00001 1.91411 A12 1.91152 0.00000 0.00001 0.00000 0.00001 1.91153 A13 2.58454 0.00000 0.00000 0.00003 0.00003 2.58457 A14 1.91397 0.00000 -0.00001 0.00000 -0.00001 1.91396 A15 1.91498 0.00000 0.00001 0.00000 0.00001 1.91499 A16 1.91007 0.00000 -0.00001 0.00000 0.00000 1.91007 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91010 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90533 0.00000 0.00001 0.00000 0.00001 1.90533 A20 1.92452 0.00000 -0.00001 0.00000 -0.00001 1.92450 A21 1.91927 0.00000 0.00002 0.00000 0.00002 1.91930 A22 1.88959 0.00000 0.00001 0.00000 0.00001 1.88960 A23 1.91632 0.00000 0.00000 0.00000 -0.00001 1.91632 A24 1.90563 0.00000 -0.00002 0.00000 -0.00002 1.90561 A25 1.90819 0.00000 0.00001 0.00000 0.00001 1.90819 A26 2.98021 0.00000 -0.00003 0.00000 -0.00004 2.98018 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84718 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99880 0.00000 0.00000 0.00000 0.00000 1.99880 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24713 0.00000 0.00001 0.00002 0.00003 2.24716 A34 2.63929 0.00000 -0.00002 -0.00004 -0.00005 2.63924 A35 1.02608 0.00000 0.00001 0.00000 0.00000 1.02608 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A39 1.87126 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A41 1.89849 0.00000 -0.00001 0.00000 0.00000 1.89849 A42 2.36509 0.00000 0.00001 -0.00002 -0.00001 2.36508 A43 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94496 0.00000 0.00000 0.00000 0.00000 1.94496 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40302 0.00000 -0.00001 -0.00002 -0.00003 2.40299 A50 1.70634 0.00000 -0.00001 0.00002 0.00001 1.70635 A51 2.16364 0.00000 0.00001 0.00000 0.00001 2.16365 A52 2.00110 0.00000 0.00001 0.00001 0.00001 2.00111 A53 1.16546 0.00000 0.00002 0.00001 0.00003 1.16548 A54 2.12102 0.00000 0.00002 0.00004 0.00006 2.12108 A55 1.67211 0.00000 0.00000 -0.00001 -0.00001 1.67210 A56 1.88251 0.00000 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-0.88736 D26 1.22829 0.00000 -0.00002 0.00000 -0.00002 1.22828 D27 -2.97110 0.00000 0.00000 0.00000 0.00001 -2.97109 D28 0.97074 0.00000 0.00002 0.00001 0.00003 0.97077 D29 -1.02217 0.00000 0.00001 0.00001 0.00002 -1.02215 D30 3.11498 0.00000 0.00001 0.00001 0.00002 3.11501 D31 3.05344 0.00000 0.00001 0.00001 0.00002 3.05346 D32 1.06053 0.00000 0.00000 0.00001 0.00001 1.06054 D33 -1.08550 0.00000 0.00001 0.00001 0.00002 -1.08549 D34 -1.13069 0.00000 0.00000 0.00001 0.00001 -1.13068 D35 -3.12360 0.00000 0.00000 0.00001 0.00001 -3.12359 D36 1.01356 0.00000 0.00000 0.00001 0.00001 1.01356 D37 0.49375 0.00000 0.00002 -0.00004 -0.00003 0.49373 D38 -1.59978 0.00000 0.00003 -0.00004 -0.00001 -1.59979 D39 2.58652 0.00000 0.00002 -0.00004 -0.00002 2.58649 D40 0.04166 0.00000 -0.00002 0.00003 0.00002 0.04168 D41 -1.39463 0.00000 -0.00002 0.00006 0.00004 -1.39459 D42 -0.12005 0.00000 0.00025 0.00000 0.00025 -0.11981 D43 2.00049 0.00000 0.00024 0.00000 0.00024 2.00073 D44 -2.19246 0.00000 0.00022 0.00000 0.00022 -2.19224 D45 -0.75094 0.00000 -0.00025 0.00003 -0.00021 -0.75115 D46 1.23143 0.00000 -0.00002 -0.00002 -0.00004 1.23139 D47 -0.42054 0.00000 -0.00003 -0.00002 -0.00005 -0.42059 D48 -3.07896 0.00000 -0.00001 -0.00002 -0.00003 -3.07899 D49 1.55226 0.00000 -0.00003 -0.00002 -0.00005 1.55221 D50 -0.95238 0.00000 -0.00001 -0.00002 -0.00003 -0.95242 D51 -2.60435 0.00000 -0.00003 -0.00002 -0.00005 -2.60440 D52 1.18394 0.00000 -0.00001 -0.00002 -0.00003 1.18392 D53 -0.87071 0.00000 -0.00002 -0.00002 -0.00003 -0.87075 D54 -2.97406 0.00000 -0.00001 -0.00002 -0.00003 -2.97409 D55 -2.99761 0.00000 -0.00001 -0.00002 -0.00003 -2.99763 D56 1.23092 0.00000 -0.00002 -0.00002 -0.00003 1.23089 D57 -0.87242 0.00000 -0.00001 -0.00002 -0.00003 -0.87245 D58 -0.90994 0.00000 -0.00001 -0.00002 -0.00003 -0.90997 D59 -2.96460 0.00000 -0.00002 -0.00002 -0.00003 -2.96463 D60 1.21524 0.00000 -0.00001 -0.00002 -0.00003 1.21521 D61 0.71971 0.00000 0.00007 0.00004 0.00010 0.71981 D62 -2.58093 0.00000 -0.00001 0.00003 0.00002 -2.58090 D63 -3.01755 0.00000 0.00005 -0.00001 0.00004 -3.01751 D64 -0.03500 0.00000 -0.00002 -0.00002 -0.00004 -0.03504 D65 -0.08793 0.00000 0.00003 0.00001 0.00004 -0.08789 D66 2.03946 0.00000 0.00005 0.00005 0.00010 2.03956 D67 -2.08903 0.00000 0.00000 -0.00003 -0.00002 -2.08906 D68 0.03835 0.00000 0.00003 0.00002 0.00004 0.03840 D69 -1.55393 0.00000 0.00002 0.00002 0.00004 -1.55389 D70 2.64869 0.00000 0.00001 0.00002 0.00003 2.64872 D71 0.57271 0.00000 0.00001 0.00002 0.00004 0.57275 D72 1.04804 0.00000 0.00001 0.00000 0.00000 1.04804 D73 3.13522 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11398 0.00000 0.00001 0.00000 0.00001 -3.11397 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07143 0.00000 0.00001 0.00000 0.00000 1.07143 D78 -1.06900 0.00000 0.00001 0.00000 0.00001 -1.06899 D79 1.01819 0.00000 0.00001 0.00000 0.00001 1.01819 D80 3.11641 0.00000 0.00001 0.00000 0.00001 3.11641 D81 1.25549 0.00000 -0.00002 0.00003 0.00001 1.25550 D82 -0.06704 0.00000 -0.00007 0.00001 -0.00006 -0.06710 D83 2.35807 0.00000 -0.00007 0.00001 -0.00006 2.35801 D84 -1.97126 0.00000 -0.00007 0.00001 -0.00006 -1.97132 D85 -3.01828 0.00000 0.00002 0.00002 0.00004 -3.01824 D86 -0.59317 0.00000 0.00002 0.00002 0.00004 -0.59313 D87 1.36069 0.00000 0.00002 0.00002 0.00004 1.36073 D88 0.05574 0.00000 0.00004 0.00003 0.00006 0.05580 D89 -2.36666 0.00000 0.00003 0.00003 0.00006 -2.36660 D90 1.95638 0.00000 0.00003 0.00003 0.00006 1.95644 D91 3.06841 0.00000 -0.00002 0.00002 -0.00001 3.06841 D92 0.64601 0.00000 -0.00003 0.00002 -0.00001 0.64600 D93 -1.31413 0.00000 -0.00003 0.00002 -0.00001 -1.31414 D94 -0.25296 0.00000 0.00004 -0.00003 0.00001 -0.25295 D95 -2.64675 0.00000 0.00004 -0.00004 0.00000 -2.64674 D96 1.62684 0.00000 0.00004 -0.00004 0.00000 1.62684 D97 1.10407 0.00000 -0.00002 -0.00003 -0.00005 1.10402 D98 -2.78518 0.00000 -0.00002 -0.00003 -0.00004 -2.78522 D99 -0.77878 0.00000 -0.00002 -0.00003 -0.00005 -0.77883 D100 -0.05234 0.00000 -0.00003 -0.00002 -0.00006 -0.05240 D101 2.34160 0.00000 -0.00003 -0.00003 -0.00006 2.34154 D102 -1.93519 0.00000 -0.00003 -0.00003 -0.00006 -1.93525 D103 -0.58562 0.00000 0.00001 -0.00002 -0.00001 -0.58562 D104 1.36482 0.00000 0.00001 -0.00002 -0.00001 1.36481 D105 -2.71378 0.00000 0.00001 -0.00002 -0.00001 -2.71379 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.528974D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160857 -0.597271 -0.028765 2 6 0 0.105398 -2.343526 0.412460 3 1 0 1.084556 -2.646875 0.788608 4 1 0 -0.646316 -2.503240 1.187734 5 1 0 -0.148755 -2.934689 -0.469446 6 6 0 -1.470664 -0.073081 -0.593132 7 1 0 -2.179254 -0.122293 0.235588 8 1 0 -1.419759 0.951301 -0.966137 9 1 0 -1.805682 -0.731058 -1.397170 10 6 0 1.327308 -0.380330 -1.389137 11 1 0 1.497400 0.680236 -1.575184 12 1 0 2.269728 -0.868424 -1.151686 13 1 0 0.898799 -0.837360 -2.283615 14 6 0 0.627320 0.360694 1.436675 15 1 0 1.572087 -0.054954 1.788591 16 1 0 -0.132494 0.138660 2.193070 17 6 0 0.750056 1.870194 1.197640 18 1 0 -0.238175 2.290826 0.988488 19 1 0 1.374596 2.062094 0.323042 20 6 0 1.369957 2.567420 2.406886 21 1 0 2.370332 2.175178 2.609563 22 1 0 1.461682 3.642430 2.230038 23 1 0 0.762686 2.423964 3.306196 24 7 0 3.767585 0.096848 0.774189 25 8 0 3.852574 2.397769 -0.090709 26 8 0 3.256295 -1.988125 1.963367 27 16 0 4.652957 1.200849 0.037633 28 16 0 4.325548 -1.315150 1.256261 29 8 0 6.042515 1.290412 0.436924 30 8 0 5.675540 -1.342433 1.779048 31 9 0 4.730036 0.606611 -1.499804 32 9 0 4.443435 -2.150538 -0.164941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801989 0.000000 3 H 2.392111 1.091906 0.000000 4 H 2.400858 1.091620 1.782092 0.000000 5 H 2.398662 1.091707 1.785102 1.783244 0.000000 6 C 1.804202 2.941107 3.881079 3.123573 3.154606 7 H 2.402417 3.191363 4.163148 2.987539 3.539713 8 H 2.403141 3.883621 4.722032 4.143817 4.118624 9 H 2.399522 3.086591 4.098958 3.341629 2.908963 10 C 1.805071 2.931374 3.152575 3.878428 3.090201 11 H 2.410349 3.877053 4.102149 4.729034 4.123125 12 H 2.404540 3.050705 2.886566 4.080297 3.253300 13 H 2.384649 3.188549 3.570351 4.148832 2.964349 14 C 1.811850 2.938405 3.110391 3.144239 3.885246 15 H 2.363993 3.046715 2.820587 3.358042 4.043871 16 H 2.358856 3.064052 3.348572 2.873039 4.066292 17 C 2.817731 4.334458 4.547869 4.590956 5.164681 18 H 3.087901 4.682635 5.115708 4.815532 5.425824 19 H 2.944343 4.585668 4.740809 5.066957 5.283604 20 C 4.172480 5.449242 5.467097 5.591358 6.391632 21 H 4.419166 5.511431 5.312372 5.745377 6.475865 22 H 4.976887 6.401154 6.463382 6.580222 7.289665 23 H 4.540047 5.615576 5.670561 5.545314 6.618259 24 N 3.759657 4.415641 3.837561 5.139456 5.106325 25 O 4.754248 6.064189 5.820959 6.774535 6.677513 26 O 3.935074 3.529840 2.555477 4.012147 4.290562 27 S 4.839071 5.777836 5.301173 6.566986 6.357377 28 S 4.417159 4.424841 3.534999 5.112307 5.061655 29 O 6.194684 6.960996 6.340920 7.726317 7.550153 30 O 5.851084 5.822047 4.874390 6.454687 6.443090 31 F 4.948806 5.809246 5.395510 6.767511 6.115966 32 F 4.557593 4.380548 3.526709 5.278229 4.668600 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781454 0.000000 9 H 1.091627 1.782148 1.779061 0.000000 10 C 2.925179 3.873280 3.081971 3.152570 0.000000 11 H 3.215792 4.176211 2.992362 3.596358 1.090113 12 H 3.864593 4.719606 4.118026 4.085106 1.087554 13 H 3.009354 4.041302 3.211038 2.848035 1.092056 14 C 2.951239 3.090752 3.211363 3.891285 3.004050 15 H 3.864100 4.060655 4.189536 4.692069 3.203707 16 H 3.098138 2.844127 3.506854 4.055342 3.902894 17 C 3.451778 3.671022 3.199123 4.475639 3.476995 18 H 3.099775 3.187129 2.647834 4.156949 3.903705 19 H 3.673398 4.172415 3.271737 4.568917 2.983158 20 C 4.903211 4.954391 4.666009 5.952771 4.806334 21 H 5.483172 5.622532 5.352410 6.476049 4.858820 22 H 5.511258 5.604230 5.075472 6.554366 5.412863 23 H 5.140802 4.956518 5.018429 6.218708 5.498092 24 N 5.416428 5.975200 5.537812 6.038338 3.295850 25 O 5.890195 6.545238 5.536799 6.596383 3.972496 26 O 5.705017 6.000979 6.252016 6.204598 4.188709 27 S 6.286453 6.961969 6.160171 6.892383 3.949145 28 S 6.209594 6.691572 6.563871 6.706253 4.106271 29 O 7.705062 8.344685 7.600599 8.309298 5.325322 30 O 7.635883 8.097456 7.946100 8.150510 5.465360 31 F 6.303389 7.161088 6.182523 6.671994 3.544695 32 F 6.282972 6.937883 6.681344 6.525701 3.787154 11 12 13 14 15 11 H 0.000000 12 H 1.781625 0.000000 13 H 1.778565 1.778109 0.000000 14 C 3.151260 3.302703 3.917856 0.000000 15 H 3.443990 3.129483 4.200992 1.090501 0.000000 16 H 4.141208 4.239373 4.696477 1.094875 1.762580 17 C 3.108549 3.915196 4.412721 1.533229 2.175121 18 H 3.489790 4.566265 4.667431 2.162259 3.069185 19 H 2.351144 3.400592 3.927834 2.166417 2.582388 20 C 4.408468 5.027728 5.815094 2.522391 2.701850 21 H 4.528684 4.839487 5.931609 2.775988 2.506926 22 H 4.822405 5.695332 6.384232 3.477841 3.725281 23 H 5.235290 5.743144 6.473078 2.787564 3.017166 24 N 3.318680 2.623799 4.295677 3.220212 2.423276 25 O 3.271152 3.781414 4.898948 4.109117 3.840343 26 O 4.768145 3.454071 4.991884 3.564529 2.569874 27 S 3.581865 3.372855 4.861707 4.343838 3.759608 28 S 4.471808 3.197526 4.949910 4.064220 3.074575 29 O 5.007890 4.627978 6.195689 5.584641 4.860220 30 O 5.727033 4.518124 6.291071 5.338762 4.300699 31 F 3.234353 2.889642 4.168668 5.051303 4.606935 32 F 4.322174 2.709702 4.333320 4.840888 4.056155 16 17 18 19 20 16 H 0.000000 17 C 2.183571 0.000000 18 H 2.468604 1.094201 0.000000 19 H 3.076999 1.091694 1.759592 0.000000 20 C 2.863904 1.527311 2.162046 2.144243 0.000000 21 H 3.253461 2.170677 3.073364 2.496489 1.093472 22 H 3.849567 2.170963 2.501559 2.478241 1.093314 23 H 2.694997 2.180098 2.528086 3.066690 1.094584 24 N 4.150372 3.525557 4.572261 3.129237 3.810255 25 O 5.118592 3.400559 4.232060 2.534610 3.525642 26 O 4.007477 4.664140 5.609914 4.757703 4.950553 27 S 5.354876 4.126291 5.100524 3.401596 4.273052 28 S 4.781768 4.788945 5.822570 4.580916 5.013362 29 O 6.522370 5.378193 6.383738 4.732645 5.229178 30 O 6.008187 5.909264 6.985526 5.675287 5.849716 31 F 6.123765 4.971226 5.806143 4.086585 5.513359 32 F 5.633806 5.627074 6.555424 5.234709 6.190290 21 22 23 24 25 21 H 0.000000 22 H 1.767063 0.000000 23 H 1.769665 1.769568 0.000000 24 N 3.104895 4.473012 4.566831 0.000000 25 O 3.088375 3.556882 4.592064 2.459575 0.000000 26 O 4.305299 5.915649 5.242882 2.454114 4.879636 27 S 3.574147 4.577357 5.226253 1.595374 1.445580 28 S 4.223350 5.807544 5.556724 1.592939 3.977914 29 O 4.357534 5.452639 6.115084 2.591071 2.510075 30 O 4.897728 6.542847 6.376053 2.592598 4.561612 31 F 4.991544 5.814641 6.491554 2.521352 2.442076 32 F 5.541430 6.941560 6.820760 2.527742 4.587126 26 27 28 29 30 26 O 0.000000 27 S 3.978527 0.000000 28 S 1.447824 2.814694 0.000000 29 O 4.565288 1.448560 3.226181 0.000000 30 O 2.510704 3.247535 1.447939 2.977892 0.000000 31 F 4.571446 1.650082 3.384180 2.437437 3.929837 32 F 2.442412 3.364034 1.652751 3.841801 2.439305 31 32 31 F 0.000000 32 F 3.076665 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628030 -0.451798 -0.369333 2 6 0 -2.733865 -2.198643 0.060195 3 1 0 -1.751048 -2.545222 0.386098 4 1 0 -3.453397 -2.335361 0.869649 5 1 0 -3.054134 -2.770233 -0.813038 6 6 0 -4.261882 0.143790 -0.849906 7 1 0 -4.931273 0.115195 0.011719 8 1 0 -4.186946 1.168901 -1.216800 9 1 0 -4.661857 -0.492044 -1.641982 10 6 0 -1.520344 -0.268954 -1.782798 11 1 0 -1.315995 0.785619 -1.968441 12 1 0 -0.588437 -0.797250 -1.595112 13 1 0 -2.009719 -0.699322 -2.659087 14 6 0 -2.052792 0.471873 1.079367 15 1 0 -1.110071 0.014730 1.381841 16 1 0 -2.783872 0.273405 1.869863 17 6 0 -1.879822 1.977435 0.846652 18 1 0 -2.858858 2.439909 0.688914 19 1 0 -1.290660 2.152461 -0.055595 20 6 0 -1.174459 2.636899 2.029974 21 1 0 -0.182449 2.202361 2.180883 22 1 0 -1.047285 3.708995 1.857426 23 1 0 -1.743211 2.509329 2.956452 24 7 0 1.038550 0.087270 0.263613 25 8 0 1.176274 2.391292 -0.586107 26 8 0 0.499816 -1.986889 1.459567 27 16 0 1.932092 1.161638 -0.506148 28 16 0 1.560593 -1.350930 0.706904 29 8 0 3.341728 1.190730 -0.173874 30 8 0 2.931878 -1.438198 1.163512 31 9 0 1.910781 0.580013 -2.050178 32 9 0 1.575694 -2.176303 -0.724919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015409 0.2832971 0.2394991 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1671895022 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0960142704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1196593377 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000003 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 131. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1550 151. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 305. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-12 for 2430 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405958 A.U. after 6 cycles NFock= 6 Conv=0.41D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000749 0.000003398 0.000002671 2 6 -0.000005120 0.000004931 0.000001882 3 1 -0.000007417 0.000002663 0.000002363 4 1 -0.000007069 0.000006274 0.000002357 5 1 -0.000009046 0.000003897 0.000002603 6 6 -0.000001567 0.000007072 0.000001744 7 1 -0.000000803 0.000010528 0.000002059 8 1 0.000001838 0.000007809 0.000001158 9 1 -0.000003575 0.000008974 0.000002186 10 6 -0.000004351 -0.000001425 -0.000002139 11 1 0.000001491 -0.000000586 0.000000043 12 1 -0.000002852 -0.000000154 0.000001420 13 1 -0.000004516 -0.000000467 0.000001573 14 6 0.000000095 0.000002407 -0.000000546 15 1 -0.000000592 0.000001130 0.000001004 16 1 0.000001016 0.000005284 0.000000934 17 6 0.000005938 0.000004033 0.000000687 18 1 0.000006338 0.000005269 -0.000000104 19 1 0.000004754 0.000000038 -0.000001073 20 6 0.000007966 0.000001512 -0.000001795 21 1 0.000006718 -0.000001139 -0.000001425 22 1 0.000010693 0.000001226 -0.000001584 23 1 0.000007753 0.000003605 -0.000000914 24 7 -0.000000762 -0.000005244 0.000001532 25 8 0.000005446 -0.000007205 -0.000003014 26 8 -0.000006239 -0.000005248 -0.000000711 27 16 0.000005994 -0.000009252 -0.000005388 28 16 -0.000003939 -0.000009126 -0.000004123 29 8 0.000001181 -0.000012235 -0.000002963 30 8 -0.000003119 -0.000010204 -0.000000675 31 9 0.000000254 -0.000008957 -0.000000570 32 9 -0.000005760 -0.000008810 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012235 RMS 0.000004731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001923 RMS 0.000000417 Search for a local minimum. Step number 54 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 6.93D-09 DEPred=-3.53D-10 R=-1.96D+01 Trust test=-1.96D+01 RLast= 6.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00048 0.00076 0.00113 0.00170 Eigenvalues --- 0.00221 0.00248 0.00338 0.00415 0.00552 Eigenvalues --- 0.00722 0.01011 0.01209 0.01720 0.02634 Eigenvalues --- 0.02828 0.03580 0.03739 0.04045 0.04350 Eigenvalues --- 0.04539 0.04693 0.05205 0.05421 0.05492 Eigenvalues --- 0.05532 0.05630 0.06088 0.06142 0.06271 Eigenvalues --- 0.06439 0.06744 0.06989 0.07462 0.08334 Eigenvalues --- 0.08386 0.08757 0.09652 0.10672 0.10887 Eigenvalues --- 0.11049 0.11327 0.12107 0.13035 0.13199 Eigenvalues --- 0.13766 0.14242 0.14923 0.15603 0.15790 Eigenvalues --- 0.15984 0.16059 0.16101 0.16219 0.16574 Eigenvalues --- 0.16814 0.18468 0.19036 0.20880 0.23626 Eigenvalues --- 0.24803 0.25105 0.25357 0.26016 0.29393 Eigenvalues --- 0.29603 0.29944 0.32714 0.33713 0.34084 Eigenvalues --- 0.34279 0.34374 0.34537 0.34634 0.34651 Eigenvalues --- 0.34678 0.34693 0.34701 0.34724 0.34823 Eigenvalues --- 0.35010 0.35553 0.37443 0.39961 0.44790 Eigenvalues --- 0.47975 0.81255 0.90860 0.98508 1.02082 Eigenvalue 1 is 8.49D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.49033 -0.46194 -0.45999 -0.45831 0.14425 D39 D38 D37 D40 R20 1 -0.09736 -0.09718 -0.09699 0.09103 0.08281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-8.53551223D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.82065 -0.45686 -0.77385 0.36570 0.04436 Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40527 R2 3.40945 0.00000 0.00001 0.00000 0.00000 3.40945 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82915 0.00000 -0.00017 -0.00004 -0.00020 4.82895 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12060 0.00000 0.00011 0.00003 0.00014 5.12074 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89738 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57933 0.00000 -0.00005 0.00002 -0.00002 4.57930 R20 4.85636 0.00000 0.00001 -0.00002 -0.00001 4.85635 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88620 0.00000 0.00000 0.00000 0.00000 2.88620 R24 4.78972 0.00000 0.00000 -0.00004 -0.00004 4.78968 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 -0.00001 3.01021 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11820 0.00000 -0.00001 0.00000 -0.00001 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12325 0.00000 0.00000 0.00000 0.00000 3.12325 A1 1.90743 0.00000 0.00000 0.00000 0.00000 1.90743 A2 1.89746 0.00000 0.00001 0.00000 0.00001 1.89747 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88988 0.00000 -0.00001 0.00000 -0.00001 1.88987 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96020 0.00000 0.00000 0.00000 0.00000 1.96021 A7 1.90284 0.00000 -0.00001 0.00000 -0.00001 1.90283 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91147 0.00000 0.00000 0.00000 0.00000 1.91147 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00001 0.00000 0.00000 1.91412 A12 1.91153 0.00000 0.00001 0.00000 0.00000 1.91154 A13 2.58457 0.00000 0.00003 0.00001 0.00004 2.58461 A14 1.91396 0.00000 -0.00001 0.00000 0.00000 1.91396 A15 1.91499 0.00000 0.00000 0.00000 0.00000 1.91499 A16 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 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0.00000 -0.00001 -0.00004 -0.00005 1.25545 D82 -0.06710 0.00000 -0.00004 -0.00005 -0.00009 -0.06719 D83 2.35801 0.00000 -0.00004 -0.00005 -0.00009 2.35792 D84 -1.97132 0.00000 -0.00004 -0.00005 -0.00009 -1.97141 D85 -3.01824 0.00000 0.00000 -0.00001 0.00000 -3.01824 D86 -0.59313 0.00000 0.00000 -0.00001 -0.00001 -0.59313 D87 1.36073 0.00000 0.00000 -0.00001 -0.00001 1.36072 D88 0.05580 0.00000 0.00005 0.00002 0.00007 0.05587 D89 -2.36660 0.00000 0.00005 0.00002 0.00007 -2.36653 D90 1.95644 0.00000 0.00005 0.00002 0.00007 1.95650 D91 3.06841 0.00000 0.00002 -0.00001 0.00001 3.06842 D92 0.64600 0.00000 0.00002 -0.00001 0.00001 0.64602 D93 -1.31414 0.00000 0.00002 -0.00001 0.00001 -1.31413 D94 -0.25295 0.00000 0.00001 0.00005 0.00006 -0.25289 D95 -2.64674 0.00000 0.00001 0.00005 0.00006 -2.64668 D96 1.62684 0.00000 0.00001 0.00005 0.00006 1.62689 D97 1.10402 0.00000 -0.00004 -0.00002 -0.00005 1.10397 D98 -2.78522 0.00000 -0.00004 -0.00002 -0.00006 -2.78528 D99 -0.77883 0.00000 -0.00004 -0.00002 -0.00006 -0.77888 D100 -0.05240 0.00000 -0.00005 -0.00002 -0.00007 -0.05247 D101 2.34154 0.00000 -0.00005 -0.00002 -0.00007 2.34147 D102 -1.93525 0.00000 -0.00005 -0.00002 -0.00007 -1.93532 D103 -0.58562 0.00000 -0.00001 0.00001 0.00000 -0.58563 D104 1.36481 0.00000 -0.00002 0.00001 -0.00001 1.36481 D105 -2.71379 0.00000 -0.00002 0.00001 0.00000 -2.71379 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.446080D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160866 -0.597271 -0.028760 2 6 0 0.105411 -2.343526 0.412470 3 1 0 1.084564 -2.646857 0.788644 4 1 0 -0.646317 -2.503239 1.187731 5 1 0 -0.148716 -2.934697 -0.469437 6 6 0 -1.470660 -0.073081 -0.593121 7 1 0 -2.179236 -0.122262 0.235613 8 1 0 -1.419752 0.951288 -0.966157 9 1 0 -1.805697 -0.731084 -1.397131 10 6 0 1.327298 -0.380318 -1.389145 11 1 0 1.497357 0.680254 -1.575197 12 1 0 2.269741 -0.868377 -1.151719 13 1 0 0.898783 -0.837351 -2.283618 14 6 0 0.627331 0.360697 1.436678 15 1 0 1.572105 -0.054940 1.788587 16 1 0 -0.132475 0.138656 2.193079 17 6 0 0.750053 1.870198 1.197640 18 1 0 -0.238180 2.290823 0.988486 19 1 0 1.374597 2.062101 0.323046 20 6 0 1.369946 2.567431 2.406887 21 1 0 2.370325 2.175201 2.609564 22 1 0 1.461660 3.642443 2.230037 23 1 0 0.762677 2.423970 3.306196 24 7 0 3.767578 0.096818 0.774154 25 8 0 3.852555 2.397742 -0.090734 26 8 0 3.256253 -1.988163 1.963294 27 16 0 4.652957 1.200836 0.037631 28 16 0 4.325533 -1.315174 1.256242 29 8 0 6.042498 1.290424 0.436975 30 8 0 5.675501 -1.342444 1.779092 31 9 0 4.730099 0.606602 -1.499797 32 9 0 4.443494 -2.150559 -0.164956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801990 0.000000 3 H 2.392106 1.091906 0.000000 4 H 2.400857 1.091620 1.782091 0.000000 5 H 2.398666 1.091707 1.785104 1.783247 0.000000 6 C 1.804205 2.941110 3.881078 3.123563 3.154628 7 H 2.402417 3.191380 4.163150 2.987545 3.539760 8 H 2.403144 3.883624 4.722031 4.143814 4.118634 9 H 2.399524 3.086577 4.098952 3.341588 2.908972 10 C 1.805070 2.931383 3.152599 3.878433 3.090199 11 H 2.410341 3.877058 4.102171 4.729032 4.123121 12 H 2.404556 3.050751 2.886632 4.080343 3.253325 13 H 2.384647 3.188557 3.570381 4.148829 2.964350 14 C 1.811849 2.938404 3.110368 3.144246 3.885246 15 H 2.363994 3.046722 2.820571 3.358064 4.043872 16 H 2.358857 3.064047 3.348539 2.873042 4.066295 17 C 2.817729 4.334458 4.547853 4.590959 5.164683 18 H 3.087898 4.682632 5.115689 4.815528 5.425827 19 H 2.944345 4.585671 4.740800 5.066962 5.283606 20 C 4.172480 5.449243 5.467080 5.591365 6.391634 21 H 4.419170 5.511438 5.312361 5.745393 6.475868 22 H 4.976886 6.401155 6.463367 6.580226 7.289666 23 H 4.540044 5.615573 5.670535 5.545317 6.618258 24 N 3.759627 4.415604 3.837515 5.139437 5.106266 25 O 4.754209 6.064151 5.820916 6.774507 6.677461 26 O 3.935007 3.529751 2.555370 4.012089 4.290445 27 S 4.839057 5.777818 5.301150 6.566979 6.357343 28 S 4.417133 4.424804 3.534955 5.112287 5.061593 29 O 6.194666 6.960976 6.340896 7.726303 7.550122 30 O 5.851052 5.822003 4.874339 6.454652 6.443031 31 F 4.948853 5.809282 5.395543 6.767553 6.115985 32 F 4.557648 4.380596 3.526766 5.278288 4.668616 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781454 0.000000 9 H 1.091627 1.782147 1.779063 0.000000 10 C 2.925169 3.873269 3.081944 3.152580 0.000000 11 H 3.215759 4.176171 2.992309 3.596352 1.090114 12 H 3.864599 4.719617 4.118006 4.085129 1.087553 13 H 3.009343 4.041297 3.211002 2.848046 1.092056 14 C 2.951239 3.090732 3.211380 3.891282 3.004052 15 H 3.864102 4.060643 4.189549 4.692070 3.203714 16 H 3.098142 2.844114 3.506883 4.055333 3.902896 17 C 3.451771 3.670984 3.199135 4.475641 3.476994 18 H 3.099763 3.187083 2.647848 4.156946 3.903696 19 H 3.673397 4.172387 3.271748 4.568934 2.983160 20 C 4.903203 4.954349 4.666022 5.952769 4.806339 21 H 5.483168 5.622499 5.352423 6.476053 4.858833 22 H 5.511247 5.604182 5.075481 6.554365 5.412867 23 H 5.140790 4.956473 5.018445 6.218696 5.498095 24 N 5.416404 5.975167 5.537797 6.038319 3.295828 25 O 5.890159 6.545183 5.536769 6.596365 3.972456 26 O 5.704954 6.000918 6.251966 6.204518 4.188660 27 S 6.286445 6.961943 6.160167 6.892392 3.949145 28 S 6.209572 6.691543 6.563856 6.706231 4.106268 29 O 7.705049 8.344647 7.600590 8.309308 5.325335 30 O 7.635855 8.097411 7.946082 8.150489 5.465371 31 F 6.303446 7.161132 6.182576 6.672074 3.544758 32 F 6.283029 6.937940 6.681395 6.525761 3.787224 11 12 13 14 15 11 H 0.000000 12 H 1.781619 0.000000 13 H 1.778560 1.778113 0.000000 14 C 3.151262 3.302716 3.917857 0.000000 15 H 3.444001 3.129502 4.200998 1.090501 0.000000 16 H 4.141206 4.239391 4.696478 1.094874 1.762580 17 C 3.108545 3.915193 4.412720 1.533230 2.175119 18 H 3.489770 4.566256 4.667421 2.162261 3.069185 19 H 2.351148 3.400576 3.927839 2.166416 2.582379 20 C 4.408476 5.027732 5.815098 2.522392 2.701850 21 H 4.528705 4.839498 5.931622 2.775990 2.506928 22 H 4.822411 5.695329 6.384235 3.477842 3.725280 23 H 5.235293 5.743152 6.473079 2.787564 3.017168 24 N 3.318697 2.623758 4.295652 3.220205 2.423263 25 O 3.271139 3.781338 4.898911 4.109089 3.840306 26 O 4.768131 3.454046 4.991823 3.564505 2.569869 27 S 3.581903 3.372820 4.861710 4.343827 3.759583 28 S 4.471841 3.197528 4.949903 4.064210 3.074564 29 O 5.007938 4.627965 6.195713 5.584607 4.860171 30 O 5.727080 4.518140 6.291086 5.338723 4.300653 31 F 3.234459 2.889650 4.168736 5.051343 4.606955 32 F 4.322268 2.709777 4.333385 4.840944 4.056208 16 17 18 19 20 16 H 0.000000 17 C 2.183573 0.000000 18 H 2.468611 1.094201 0.000000 19 H 3.077000 1.091694 1.759594 0.000000 20 C 2.863902 1.527311 2.162046 2.144241 0.000000 21 H 3.253458 2.170677 3.073364 2.496484 1.093472 22 H 3.849565 2.170963 2.501556 2.478240 1.093314 23 H 2.694992 2.180099 2.528086 3.066688 1.094584 24 N 4.150363 3.525574 4.572274 3.129248 3.810299 25 O 5.118568 3.400548 4.232051 2.534590 3.525656 26 O 4.007448 4.664141 5.609905 4.757697 4.950592 27 S 5.354862 4.126297 5.100531 3.401600 4.273068 28 S 4.781749 4.788955 5.822575 4.580924 5.013392 29 O 6.522328 5.378171 6.383719 4.732628 5.229152 30 O 6.008130 5.909246 6.985507 5.675277 5.849705 31 F 6.123801 4.971278 5.806199 4.086640 5.513407 32 F 5.633856 5.627136 6.555484 5.234766 6.190356 21 22 23 24 25 21 H 0.000000 22 H 1.767063 0.000000 23 H 1.769665 1.769568 0.000000 24 N 3.104951 4.473064 4.566869 0.000000 25 O 3.088388 3.556914 4.592077 2.459574 0.000000 26 O 4.305361 5.915694 5.242921 2.454109 4.879628 27 S 3.574162 4.577386 5.226265 1.595374 1.445582 28 S 4.223391 5.807582 5.556748 1.592936 3.977914 29 O 4.357502 5.452627 6.115052 2.591070 2.510076 30 O 4.897723 6.542851 6.376030 2.592594 4.561620 31 F 4.991582 5.814696 6.491597 2.521346 2.442074 32 F 5.541497 6.941628 6.820823 2.527745 4.587130 26 27 28 29 30 26 O 0.000000 27 S 3.978526 0.000000 28 S 1.447824 2.814698 0.000000 29 O 4.565297 1.448559 3.226191 0.000000 30 O 2.510706 3.247545 1.447940 2.977911 0.000000 31 F 4.571436 1.650076 3.384177 2.437435 3.929844 32 F 2.442409 3.364039 1.652751 3.841808 2.439306 31 32 31 F 0.000000 32 F 3.076667 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.628016 -0.451810 -0.369333 2 6 0 -2.733836 -2.198653 0.060209 3 1 0 -1.751021 -2.545206 0.386144 4 1 0 -3.453384 -2.335372 0.869649 5 1 0 -3.054072 -2.770260 -0.813025 6 6 0 -4.261874 0.143763 -0.849910 7 1 0 -4.931253 0.115199 0.011726 8 1 0 -4.186944 1.168861 -1.216842 9 1 0 -4.661861 -0.492102 -1.641955 10 6 0 -1.520345 -0.268953 -1.782806 11 1 0 -1.316035 0.785626 -1.968458 12 1 0 -0.588411 -0.797208 -1.595140 13 1 0 -2.009720 -0.699333 -2.659090 14 6 0 -2.052788 0.471875 1.079362 15 1 0 -1.110058 0.014752 1.381836 16 1 0 -2.783862 0.273399 1.869861 17 6 0 -1.879841 1.977439 0.846637 18 1 0 -2.858882 2.439899 0.688890 19 1 0 -1.290673 2.152466 -0.055606 20 6 0 -1.174495 2.636922 2.029958 21 1 0 -0.182478 2.202403 2.180874 22 1 0 -1.047340 3.709020 1.857404 23 1 0 -1.743249 2.509348 2.956435 24 7 0 1.038538 0.087257 0.263585 25 8 0 1.176238 2.391279 -0.586138 26 8 0 0.499777 -1.986904 1.459512 27 16 0 1.932085 1.161644 -0.506146 28 16 0 1.560583 -1.350930 0.706902 29 8 0 3.341706 1.190772 -0.173813 30 8 0 2.931847 -1.438172 1.163581 31 9 0 1.910848 0.580010 -2.050168 32 9 0 1.575770 -2.176311 -0.724916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015396 0.2832980 0.2394990 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1675293631 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0963540477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1199990859 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000003 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 2428 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405957 A.U. after 6 cycles NFock= 6 Conv=0.41D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001978 0.000003034 0.000002503 2 6 -0.000004456 0.000006049 0.000002291 3 1 -0.000007421 0.000002157 0.000001845 4 1 -0.000007282 0.000006164 0.000002211 5 1 -0.000009145 0.000003767 0.000002476 6 6 -0.000001151 0.000006331 0.000002595 7 1 -0.000000851 0.000010522 0.000001943 8 1 0.000001849 0.000007988 0.000001059 9 1 -0.000003544 0.000009133 0.000002028 10 6 -0.000004010 0.000000544 -0.000003835 11 1 0.000001622 -0.000000687 0.000000228 12 1 -0.000003410 -0.000001344 0.000002480 13 1 -0.000004364 -0.000001072 0.000001917 14 6 0.000000843 0.000003457 -0.000000599 15 1 -0.000000748 0.000000804 0.000000882 16 1 0.000000802 0.000005276 0.000000873 17 6 0.000006197 0.000003589 0.000001376 18 1 0.000006305 0.000005239 -0.000000244 19 1 0.000004417 0.000000100 -0.000001448 20 6 0.000007662 0.000001469 -0.000002096 21 1 0.000006822 -0.000001244 -0.000001330 22 1 0.000010720 0.000001245 -0.000001548 23 1 0.000007785 0.000003587 -0.000000802 24 7 -0.000001112 -0.000003811 0.000000660 25 8 0.000006603 -0.000008306 -0.000002923 26 8 -0.000006637 -0.000006020 0.000000654 27 16 0.000004285 -0.000008238 -0.000003078 28 16 -0.000003232 -0.000009357 -0.000004597 29 8 0.000001630 -0.000012192 -0.000003130 30 8 -0.000002807 -0.000010558 -0.000000567 31 9 0.000000397 -0.000009462 -0.000002351 32 9 -0.000005791 -0.000008162 0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012192 RMS 0.000004740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001692 RMS 0.000000467 Search for a local minimum. Step number 55 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 8.85D-09 DEPred=-3.45D-10 R=-2.57D+01 Trust test=-2.57D+01 RLast= 7.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00047 0.00058 0.00124 0.00157 Eigenvalues --- 0.00204 0.00246 0.00340 0.00413 0.00528 Eigenvalues --- 0.00565 0.01002 0.01146 0.01793 0.02487 Eigenvalues --- 0.02823 0.03586 0.03731 0.04054 0.04400 Eigenvalues --- 0.04542 0.04736 0.05206 0.05423 0.05492 Eigenvalues --- 0.05538 0.05624 0.06067 0.06148 0.06294 Eigenvalues --- 0.06443 0.06754 0.07169 0.07649 0.08236 Eigenvalues --- 0.08542 0.08586 0.09560 0.10683 0.10917 Eigenvalues --- 0.10968 0.11306 0.12153 0.12884 0.13245 Eigenvalues --- 0.13750 0.14031 0.15257 0.15443 0.15809 Eigenvalues --- 0.15987 0.16045 0.16069 0.16264 0.16380 Eigenvalues --- 0.16792 0.18723 0.19049 0.20820 0.23703 Eigenvalues --- 0.24705 0.25009 0.25375 0.26283 0.29374 Eigenvalues --- 0.29562 0.30150 0.32540 0.33798 0.34086 Eigenvalues --- 0.34274 0.34373 0.34540 0.34627 0.34651 Eigenvalues --- 0.34678 0.34696 0.34701 0.34725 0.34882 Eigenvalues --- 0.35026 0.35338 0.37682 0.41270 0.44787 Eigenvalues --- 0.47774 0.81501 0.93181 0.98411 1.01902 Eigenvalue 1 is 8.61D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.49117 -0.46703 -0.46505 -0.46317 0.13635 D38 D39 D37 D40 R20 1 -0.09277 -0.09273 -0.09221 0.08659 0.07635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-9.87925700D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.91242 -0.05101 -2.00699 1.14303 0.00254 Iteration 1 RMS(Cart)= 0.00004516 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40527 0.00000 0.00000 0.00000 0.00000 3.40527 R2 3.40945 0.00000 0.00001 0.00000 0.00001 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82895 0.00000 -0.00029 -0.00009 -0.00038 4.82857 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06288 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12074 0.00000 0.00013 0.00004 0.00018 5.12091 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57930 0.00000 -0.00004 0.00001 -0.00003 4.57927 R20 4.85635 0.00000 0.00005 0.00002 0.00007 4.85642 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88620 0.00000 0.00000 0.00000 0.00000 2.88620 R24 4.78968 0.00000 -0.00002 0.00001 -0.00001 4.78967 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01021 0.00000 0.00000 0.00000 0.00000 3.01021 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 -0.00002 0.00000 -0.00001 3.11818 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12325 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90743 0.00000 0.00001 0.00000 0.00000 1.90744 A2 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88987 0.00000 -0.00001 0.00000 -0.00001 1.88986 A5 1.90943 0.00000 -0.00001 0.00000 -0.00001 1.90942 A6 1.96021 0.00000 0.00001 0.00000 0.00001 1.96022 A7 1.90283 0.00000 -0.00001 0.00000 -0.00001 1.90283 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91147 0.00000 0.00001 0.00000 0.00001 1.91148 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91412 0.00000 0.00000 0.00000 0.00000 1.91412 A12 1.91154 0.00000 0.00000 0.00000 0.00000 1.91154 A13 2.58461 0.00000 0.00007 0.00001 0.00007 2.58468 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91395 A15 1.91499 0.00000 0.00000 0.00000 0.00000 1.91499 A16 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92449 0.00000 -0.00001 0.00000 0.00000 1.92449 A21 1.91932 0.00000 0.00002 0.00000 0.00002 1.91934 A22 1.88960 0.00000 0.00000 0.00000 -0.00001 1.88959 A23 1.91631 0.00000 -0.00001 0.00000 -0.00001 1.91630 A24 1.90560 0.00000 -0.00001 0.00001 0.00000 1.90560 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98014 0.00000 -0.00002 0.00001 -0.00002 2.98012 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84718 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93500 0.00000 -0.00001 0.00000 0.00000 1.93500 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24717 0.00000 0.00003 -0.00001 0.00002 2.24719 A34 2.63919 0.00000 -0.00007 -0.00002 -0.00009 2.63910 A35 1.02609 0.00000 0.00000 0.00000 -0.00001 1.02608 A36 1.91344 0.00000 0.00000 0.00000 0.00000 1.91344 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92029 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89848 0.00000 0.00000 0.00000 0.00000 1.89849 A42 2.36509 0.00000 0.00000 -0.00003 -0.00003 2.36506 A43 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94496 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40297 0.00000 -0.00003 -0.00001 -0.00004 2.40293 A50 1.70635 0.00000 0.00002 0.00000 0.00002 1.70637 A51 2.16366 0.00000 0.00001 0.00000 0.00001 2.16367 A52 2.00113 0.00000 0.00003 0.00001 0.00003 2.00117 A53 1.16551 0.00000 0.00002 0.00001 0.00003 1.16554 A54 2.12114 0.00000 0.00009 0.00001 0.00010 2.12124 A55 1.67210 0.00000 -0.00002 0.00000 -0.00002 1.67208 A56 1.88250 0.00000 0.00000 0.00000 -0.00001 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77918 0.00000 0.00000 0.00000 0.00000 1.77918 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81453 0.00000 0.00000 0.00000 0.00000 1.81453 A61 1.80728 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87668 0.00000 0.00000 0.00000 -0.00001 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78523 0.00000 0.00001 0.00000 0.00001 1.78524 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81079 0.00000 0.00000 0.00000 0.00000 1.81079 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58751 0.00000 -0.00004 -0.00002 -0.00006 1.58745 D1 -3.10487 0.00000 0.00004 -0.00001 0.00004 -3.10483 D2 -1.01441 0.00000 0.00003 0.00000 0.00003 -1.01438 D3 1.08392 0.00000 0.00004 -0.00001 0.00003 1.08395 D4 1.11883 0.00000 0.00005 -0.00001 0.00005 1.11888 D5 -3.07390 0.00000 0.00004 0.00000 0.00004 -3.07386 D6 -0.97557 0.00000 0.00005 -0.00001 0.00004 -0.97552 D7 -1.02093 0.00000 0.00004 -0.00001 0.00003 -1.02090 D8 1.06952 0.00000 0.00003 0.00000 0.00002 1.06955 D9 -3.11533 0.00000 0.00004 -0.00001 0.00003 -3.11530 D10 1.15293 0.00000 0.00004 0.00001 0.00005 1.15298 D11 -3.03272 0.00000 0.00003 0.00001 0.00005 -3.03267 D12 -0.94249 0.00000 0.00004 0.00002 0.00005 -0.94244 D13 -3.06601 0.00000 0.00004 0.00001 0.00005 -3.06596 D14 -0.96848 0.00000 0.00003 0.00001 0.00005 -0.96843 D15 1.12175 0.00000 0.00004 0.00001 0.00005 1.12180 D16 -0.92448 0.00000 0.00004 0.00001 0.00005 -0.92443 D17 1.17305 0.00000 0.00003 0.00001 0.00005 1.17310 D18 -3.01991 0.00000 0.00004 0.00001 0.00005 -3.01985 D19 -2.98966 0.00000 -0.00001 -0.00002 -0.00003 -2.98969 D20 -0.87403 0.00000 -0.00001 -0.00002 -0.00004 -0.87406 D21 1.20981 0.00000 0.00000 -0.00003 -0.00003 1.20979 D22 1.22295 0.00000 -0.00001 -0.00002 -0.00003 1.22292 D23 -2.94460 0.00000 -0.00002 -0.00002 -0.00004 -2.94463 D24 -0.86076 0.00000 0.00000 -0.00003 -0.00003 -0.86078 D25 -0.88738 0.00000 0.00000 -0.00002 -0.00003 -0.88740 D26 1.22826 0.00000 -0.00001 -0.00002 -0.00003 1.22823 D27 -2.97109 0.00000 0.00001 -0.00003 -0.00002 -2.97110 D28 0.97078 0.00000 0.00002 -0.00002 0.00000 0.97078 D29 -1.02214 0.00000 0.00002 -0.00002 0.00000 -1.02214 D30 3.11501 0.00000 0.00001 -0.00001 0.00000 3.11501 D31 3.05347 0.00000 0.00002 -0.00002 0.00000 3.05347 D32 1.06055 0.00000 0.00002 -0.00002 0.00000 1.06055 D33 -1.08548 0.00000 0.00001 -0.00001 0.00000 -1.08548 D34 -1.13068 0.00000 0.00001 -0.00002 -0.00001 -1.13069 D35 -3.12360 0.00000 0.00001 -0.00002 -0.00001 -3.12361 D36 1.01356 0.00000 0.00000 -0.00001 -0.00001 1.01354 D37 0.49364 0.00000 -0.00012 0.00002 -0.00009 0.49355 D38 -1.59987 0.00000 -0.00011 0.00002 -0.00009 -1.59996 D39 2.58641 0.00000 -0.00011 0.00002 -0.00009 2.58632 D40 0.04175 0.00000 0.00010 -0.00002 0.00009 0.04184 D41 -1.39449 0.00000 0.00016 -0.00002 0.00014 -1.39435 D42 -0.11954 0.00000 0.00012 0.00025 0.00037 -0.11917 D43 2.00099 0.00000 0.00012 0.00025 0.00038 2.00137 D44 -2.19199 0.00000 0.00011 0.00026 0.00037 -2.19162 D45 -0.75138 0.00000 -0.00006 -0.00023 -0.00029 -0.75167 D46 1.23135 0.00000 -0.00004 -0.00001 -0.00005 1.23130 D47 -0.42060 0.00000 -0.00002 0.00003 0.00001 -0.42059 D48 -3.07902 0.00000 -0.00004 -0.00001 -0.00005 -3.07907 D49 1.55221 0.00000 -0.00001 0.00003 0.00001 1.55222 D50 -0.95245 0.00000 -0.00004 -0.00001 -0.00005 -0.95250 D51 -2.60441 0.00000 -0.00001 0.00003 0.00001 -2.60439 D52 1.18391 0.00000 -0.00001 0.00001 0.00000 1.18391 D53 -0.87076 0.00000 -0.00001 0.00001 0.00000 -0.87076 D54 -2.97410 0.00000 -0.00001 0.00001 0.00000 -2.97410 D55 -2.99764 0.00000 -0.00001 0.00001 0.00000 -2.99764 D56 1.23087 0.00000 -0.00002 0.00002 0.00000 1.23087 D57 -0.87246 0.00000 -0.00002 0.00002 0.00000 -0.87246 D58 -0.90998 0.00000 -0.00001 0.00002 0.00000 -0.90997 D59 -2.96465 0.00000 -0.00002 0.00002 0.00000 -2.96465 D60 1.21520 0.00000 -0.00002 0.00002 0.00000 1.21520 D61 0.71990 0.00000 0.00007 0.00003 0.00010 0.72000 D62 -2.58089 0.00000 0.00005 0.00001 0.00006 -2.58083 D63 -3.01748 0.00000 -0.00003 0.00001 -0.00002 -3.01750 D64 -0.03508 0.00000 -0.00005 -0.00001 -0.00006 -0.03514 D65 -0.08790 0.00000 -0.00001 -0.00002 -0.00003 -0.08793 D66 2.03962 0.00000 0.00009 -0.00001 0.00008 2.03970 D67 -2.08908 0.00000 -0.00005 0.00000 -0.00005 -2.08912 D68 0.03844 0.00000 0.00005 0.00002 0.00006 0.03851 D69 -1.55386 0.00000 0.00004 -0.00001 0.00004 -1.55382 D70 2.64875 0.00000 0.00004 -0.00001 0.00004 2.64878 D71 0.57277 0.00000 0.00004 -0.00001 0.00004 0.57281 D72 1.04805 0.00000 0.00000 0.00000 0.00000 1.04804 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11397 0.00000 0.00000 0.00000 0.00000 -3.11397 D76 -1.02678 0.00000 0.00000 0.00000 0.00000 -1.02678 D77 1.07144 0.00000 0.00000 0.00000 0.00000 1.07144 D78 -1.06898 0.00000 0.00001 0.00000 0.00000 -1.06898 D79 1.01820 0.00000 0.00001 0.00000 0.00000 1.01820 D80 3.11642 0.00000 0.00001 0.00000 0.00000 3.11642 D81 1.25545 0.00000 -0.00002 0.00002 0.00000 1.25545 D82 -0.06719 0.00000 -0.00004 -0.00002 -0.00006 -0.06724 D83 2.35792 0.00000 -0.00004 -0.00002 -0.00006 2.35786 D84 -1.97141 0.00000 -0.00004 -0.00002 -0.00005 -1.97146 D85 -3.01824 0.00000 -0.00001 0.00001 -0.00001 -3.01825 D86 -0.59313 0.00000 -0.00002 0.00001 -0.00001 -0.59314 D87 1.36072 0.00000 -0.00001 0.00001 -0.00001 1.36072 D88 0.05587 0.00000 0.00007 0.00002 0.00009 0.05597 D89 -2.36653 0.00000 0.00008 0.00002 0.00010 -2.36643 D90 1.95650 0.00000 0.00007 0.00002 0.00010 1.95660 D91 3.06842 0.00000 0.00005 0.00000 0.00006 3.06848 D92 0.64602 0.00000 0.00006 0.00000 0.00006 0.64608 D93 -1.31413 0.00000 0.00006 0.00000 0.00006 -1.31408 D94 -0.25289 0.00000 0.00001 -0.00001 0.00000 -0.25289 D95 -2.64668 0.00000 0.00002 -0.00001 0.00001 -2.64668 D96 1.62689 0.00000 0.00001 -0.00001 0.00000 1.62690 D97 1.10397 0.00000 -0.00007 -0.00001 -0.00008 1.10389 D98 -2.78528 0.00000 -0.00007 -0.00001 -0.00009 -2.78536 D99 -0.77888 0.00000 -0.00007 -0.00001 -0.00008 -0.77897 D100 -0.05247 0.00000 -0.00007 -0.00002 -0.00009 -0.05255 D101 2.34147 0.00000 -0.00008 -0.00002 -0.00010 2.34138 D102 -1.93532 0.00000 -0.00007 -0.00002 -0.00009 -1.93541 D103 -0.58563 0.00000 -0.00003 0.00000 -0.00003 -0.58566 D104 1.36481 0.00000 -0.00003 0.00000 -0.00003 1.36477 D105 -2.71379 0.00000 -0.00003 0.00000 -0.00003 -2.71382 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.333506D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160879 -0.597265 -0.028751 2 6 0 0.105450 -2.343519 0.412485 3 1 0 1.084604 -2.646822 0.788684 4 1 0 -0.646289 -2.503243 1.187733 5 1 0 -0.148643 -2.934704 -0.469421 6 6 0 -1.470658 -0.073090 -0.593101 7 1 0 -2.179214 -0.122226 0.235655 8 1 0 -1.419750 0.951263 -0.966183 9 1 0 -1.805724 -0.731127 -1.397070 10 6 0 1.327281 -0.380298 -1.389158 11 1 0 1.497295 0.680278 -1.575233 12 1 0 2.269755 -0.868308 -1.151755 13 1 0 0.898759 -0.837361 -2.283613 14 6 0 0.627338 0.360712 1.436681 15 1 0 1.572121 -0.054907 1.788588 16 1 0 -0.132460 0.138663 2.193087 17 6 0 0.750040 1.870216 1.197633 18 1 0 -0.238199 2.290828 0.988483 19 1 0 1.374578 2.062118 0.323035 20 6 0 1.369930 2.567464 2.406872 21 1 0 2.370314 2.175247 2.609549 22 1 0 1.461628 3.642476 2.230018 23 1 0 0.762664 2.423999 3.306184 24 7 0 3.767575 0.096771 0.774144 25 8 0 3.852546 2.397711 -0.090693 26 8 0 3.256193 -1.988258 1.963160 27 16 0 4.652960 1.200810 0.037658 28 16 0 4.325516 -1.315233 1.256208 29 8 0 6.042492 1.290402 0.437030 30 8 0 5.675448 -1.342503 1.779153 31 9 0 4.730132 0.606611 -1.499775 32 9 0 4.443589 -2.150563 -0.165010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801989 0.000000 3 H 2.392102 1.091906 0.000000 4 H 2.400856 1.091620 1.782090 0.000000 5 H 2.398670 1.091706 1.785106 1.783247 0.000000 6 C 1.804207 2.941117 3.881081 3.123556 3.154657 7 H 2.402418 3.191411 4.163164 2.987567 3.539829 8 H 2.403144 3.883625 4.722029 4.143816 4.118643 9 H 2.399529 3.086565 4.098951 3.341541 2.908986 10 C 1.805069 2.931386 3.152621 3.878433 3.090188 11 H 2.410338 3.877061 4.102195 4.729032 4.123109 12 H 2.404570 3.050788 2.886693 4.080384 3.253340 13 H 2.384641 3.188541 3.570391 4.148805 2.964320 14 C 1.811849 2.938403 3.110346 3.144256 3.885247 15 H 2.363996 3.046723 2.820550 3.358082 4.043867 16 H 2.358856 3.064045 3.348510 2.873052 4.066300 17 C 2.817728 4.334457 4.547835 4.590967 5.164684 18 H 3.087897 4.682631 5.115673 4.815533 5.425835 19 H 2.944340 4.585665 4.740784 5.066965 5.283600 20 C 4.172479 5.449243 5.467058 5.591379 6.391634 21 H 4.419169 5.511438 5.312340 5.745409 6.475864 22 H 4.976885 6.401154 6.463347 6.580238 7.289667 23 H 4.540041 5.615572 5.670509 5.545331 6.618261 24 N 3.759599 4.415537 3.837428 5.139390 5.106179 25 O 4.754169 6.064089 5.820835 6.774455 6.677395 26 O 3.934913 3.529586 2.555171 4.011964 4.290235 27 S 4.839037 5.777768 5.301083 6.566942 6.357280 28 S 4.417103 4.424725 3.534858 5.112230 5.061480 29 O 6.194643 6.960922 6.340824 7.726260 7.550055 30 O 5.851014 5.821914 4.874231 6.454568 6.442921 31 F 4.948868 5.809276 5.395530 6.767555 6.115962 32 F 4.557730 4.380660 3.526839 5.278367 4.668634 6 7 8 9 10 6 C 0.000000 7 H 1.091468 0.000000 8 H 1.091366 1.781453 0.000000 9 H 1.091626 1.782146 1.779065 0.000000 10 C 2.925158 3.873258 3.081905 3.152596 0.000000 11 H 3.215726 4.176128 2.992244 3.596350 1.090114 12 H 3.864603 4.719626 4.117975 4.085159 1.087553 13 H 3.009333 4.041293 3.210963 2.848064 1.092057 14 C 2.951235 3.090700 3.211397 3.891278 3.004061 15 H 3.864101 4.060621 4.189562 4.692070 3.203731 16 H 3.098137 2.844082 3.506910 4.055314 3.902902 17 C 3.451763 3.670934 3.199151 4.475645 3.476998 18 H 3.099753 3.187023 2.647870 4.156946 3.903693 19 H 3.673389 4.172341 3.271751 4.568949 2.983159 20 C 4.903193 4.954295 4.666039 5.952769 4.806347 21 H 5.483161 5.622452 5.352437 6.476056 4.858847 22 H 5.511237 5.604123 5.075497 6.554369 5.412873 23 H 5.140778 4.956416 5.018466 6.218684 5.498100 24 N 5.416392 5.975135 5.537801 6.038315 3.295832 25 O 5.890142 6.545129 5.536768 6.596382 3.972443 26 O 5.704863 6.000833 6.251901 6.204395 4.188588 27 S 6.286444 6.961913 6.160177 6.892418 3.949158 28 S 6.209549 6.691510 6.563848 6.706203 4.106273 29 O 7.705044 8.344610 7.600597 8.309331 5.325356 30 O 7.635825 8.097356 7.946072 8.150466 5.465399 31 F 6.303479 7.161144 6.182601 6.672143 3.544802 32 F 6.283111 6.938026 6.681463 6.525847 3.787314 11 12 13 14 15 11 H 0.000000 12 H 1.781613 0.000000 13 H 1.778560 1.778114 0.000000 14 C 3.151281 3.302730 3.917861 0.000000 15 H 3.444036 3.129526 4.201008 1.090501 0.000000 16 H 4.141218 4.239410 4.696475 1.094874 1.762579 17 C 3.108558 3.915185 4.412728 1.533232 2.175119 18 H 3.489764 4.566245 4.667424 2.162263 3.069185 19 H 2.351163 3.400551 3.927849 2.166416 2.582376 20 C 4.408499 5.027728 5.815109 2.522393 2.701849 21 H 4.528742 4.839499 5.931638 2.775991 2.506926 22 H 4.822429 5.695317 6.384248 3.477844 3.725280 23 H 5.235311 5.743155 6.473084 2.787563 3.017166 24 N 3.318769 2.623725 4.295648 3.220203 2.423246 25 O 3.271184 3.781264 4.898923 4.109039 3.840231 26 O 4.768127 3.453989 4.991707 3.564509 2.569907 27 S 3.581982 3.372777 4.861735 4.343807 3.759542 28 S 4.471907 3.197527 4.949884 4.064219 3.074578 29 O 5.008021 4.627938 6.195746 5.584578 4.860122 30 O 5.727173 4.518166 6.291104 5.338693 4.300614 31 F 3.234557 2.889629 4.168798 5.051352 4.606948 32 F 4.322388 2.709870 4.333451 4.841042 4.056310 16 17 18 19 20 16 H 0.000000 17 C 2.183577 0.000000 18 H 2.468616 1.094200 0.000000 19 H 3.077001 1.091694 1.759596 0.000000 20 C 2.863906 1.527311 2.162044 2.144242 0.000000 21 H 3.253459 2.170677 3.073363 2.496485 1.093472 22 H 3.849570 2.170963 2.501554 2.478244 1.093314 23 H 2.694994 2.180096 2.528082 3.066688 1.094584 24 N 4.150353 3.525616 4.572314 3.129301 3.810358 25 O 5.118518 3.400527 4.232049 2.534585 3.525626 26 O 4.007447 4.664189 5.609933 4.757734 4.950705 27 S 5.354837 4.126310 5.100553 3.401629 4.273079 28 S 4.781747 4.789002 5.822615 4.580976 5.013467 29 O 6.522290 5.378173 6.383732 4.732649 5.229149 30 O 6.008077 5.909261 6.985518 5.675315 5.849732 31 F 6.123807 4.971302 5.806232 4.086671 5.513420 32 F 5.633951 5.627234 6.555580 5.234854 6.190456 21 22 23 24 25 21 H 0.000000 22 H 1.767064 0.000000 23 H 1.769665 1.769568 0.000000 24 N 3.105014 4.473140 4.566914 0.000000 25 O 3.088335 3.556913 4.592040 2.459570 0.000000 26 O 4.305506 5.915813 5.243035 2.454102 4.879618 27 S 3.574161 4.577420 5.226266 1.595375 1.445582 28 S 4.223481 5.807670 5.556812 1.592934 3.977913 29 O 4.357486 5.452648 6.115036 2.591070 2.510077 30 O 4.897758 6.542902 6.376033 2.592591 4.561633 31 F 4.991584 5.814718 6.491605 2.521341 2.442070 32 F 5.541596 6.941725 6.820924 2.527749 4.587117 26 27 28 29 30 26 O 0.000000 27 S 3.978526 0.000000 28 S 1.447824 2.814703 0.000000 29 O 4.565320 1.448559 3.226204 0.000000 30 O 2.510708 3.247572 1.447940 2.977952 0.000000 31 F 4.571407 1.650070 3.384175 2.437432 3.929890 32 F 2.442409 3.364017 1.652749 3.841767 2.439305 31 32 31 F 0.000000 32 F 3.076639 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627993 -0.451842 -0.369324 2 6 0 -2.733757 -2.198680 0.060255 3 1 0 -1.750935 -2.545181 0.386224 4 1 0 -3.453318 -2.335406 0.869682 5 1 0 -3.053948 -2.770324 -0.812972 6 6 0 -4.261873 0.143679 -0.849904 7 1 0 -4.931229 0.115163 0.011751 8 1 0 -4.186961 1.168756 -1.216900 9 1 0 -4.661873 -0.492241 -1.641897 10 6 0 -1.520352 -0.268976 -1.782817 11 1 0 -1.316106 0.785610 -1.968508 12 1 0 -0.588378 -0.797163 -1.595163 13 1 0 -2.009723 -0.699410 -2.659076 14 6 0 -2.052792 0.471889 1.079351 15 1 0 -1.110045 0.014805 1.381833 16 1 0 -2.783857 0.273405 1.869856 17 6 0 -1.879891 1.977455 0.846592 18 1 0 -2.858947 2.439881 0.688836 19 1 0 -1.290729 2.152476 -0.055657 20 6 0 -1.174564 2.636987 2.029896 21 1 0 -0.182533 2.202502 2.180821 22 1 0 -1.047442 3.709085 1.857318 23 1 0 -1.743314 2.509415 2.956375 24 7 0 1.038531 0.087250 0.263577 25 8 0 1.176190 2.391273 -0.586135 26 8 0 0.499737 -1.986945 1.459418 27 16 0 1.932070 1.161658 -0.506133 28 16 0 1.560584 -1.350932 0.706898 29 8 0 3.341682 1.190821 -0.173768 30 8 0 2.931816 -1.438142 1.163679 31 9 0 1.910878 0.580031 -2.050151 32 9 0 1.575902 -2.176287 -0.724930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015378 0.2832999 0.2394983 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1680609732 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0968855812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1205305824 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000003 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 892. Iteration 1 A*A^-1 deviation from orthogonality is 5.70D-15 for 2056 611. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 151. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-12 for 2430 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405955 A.U. after 6 cycles NFock= 6 Conv=0.51D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003205 0.000002920 0.000001827 2 6 -0.000004519 0.000006215 0.000002645 3 1 -0.000007488 0.000001787 0.000001326 4 1 -0.000007360 0.000006191 0.000002172 5 1 -0.000009211 0.000003826 0.000002365 6 6 -0.000000751 0.000006198 0.000003207 7 1 -0.000000921 0.000010369 0.000001871 8 1 0.000001715 0.000008037 0.000001075 9 1 -0.000003449 0.000009116 0.000001884 10 6 -0.000003123 0.000001873 -0.000004513 11 1 0.000001455 -0.000000809 0.000000240 12 1 -0.000004057 -0.000002412 0.000003496 13 1 -0.000004098 -0.000001108 0.000001836 14 6 0.000001839 0.000004514 -0.000000593 15 1 -0.000000603 0.000000581 0.000000673 16 1 0.000000647 0.000005422 0.000000880 17 6 0.000006095 0.000002559 0.000001293 18 1 0.000006246 0.000005245 -0.000000337 19 1 0.000004138 0.000000269 -0.000001285 20 6 0.000007466 0.000001445 -0.000001974 21 1 0.000006885 -0.000001282 -0.000001238 22 1 0.000010743 0.000001239 -0.000001566 23 1 0.000007856 0.000003608 -0.000000673 24 7 -0.000001311 -0.000003308 -0.000000748 25 8 0.000007648 -0.000008352 -0.000003231 26 8 -0.000006380 -0.000006561 0.000001731 27 16 0.000002021 -0.000007391 -0.000000385 28 16 -0.000002822 -0.000008782 -0.000003675 29 8 0.000002631 -0.000012389 -0.000002932 30 8 -0.000002715 -0.000010816 -0.000000713 31 9 0.000000612 -0.000010249 -0.000004255 32 9 -0.000005983 -0.000007958 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012389 RMS 0.000004764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002679 RMS 0.000000526 Search for a local minimum. Step number 56 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 2.05D-08 DEPred=-4.33D-10 R=-4.73D+01 Trust test=-4.73D+01 RLast= 9.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00046 0.00061 0.00107 0.00146 Eigenvalues --- 0.00203 0.00249 0.00347 0.00414 0.00436 Eigenvalues --- 0.00551 0.00988 0.01138 0.01779 0.02334 Eigenvalues --- 0.02797 0.03613 0.03730 0.04103 0.04418 Eigenvalues --- 0.04535 0.04825 0.05201 0.05420 0.05491 Eigenvalues --- 0.05542 0.05624 0.06006 0.06146 0.06279 Eigenvalues --- 0.06444 0.06727 0.06973 0.07547 0.08156 Eigenvalues --- 0.08513 0.08902 0.09448 0.10642 0.10793 Eigenvalues --- 0.10930 0.11298 0.12168 0.12341 0.13132 Eigenvalues --- 0.13657 0.14076 0.15350 0.15623 0.15809 Eigenvalues --- 0.15968 0.16034 0.16074 0.16235 0.16455 Eigenvalues --- 0.16801 0.18692 0.19049 0.20887 0.23698 Eigenvalues --- 0.24585 0.24941 0.25276 0.25983 0.29496 Eigenvalues --- 0.29553 0.30126 0.32516 0.33874 0.34087 Eigenvalues --- 0.34268 0.34374 0.34542 0.34619 0.34652 Eigenvalues --- 0.34678 0.34693 0.34703 0.34725 0.34820 Eigenvalues --- 0.34999 0.35404 0.37307 0.43195 0.44526 Eigenvalues --- 0.48181 0.81644 0.93048 0.98908 1.00904 Eigenvalue 1 is 7.99D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.49261 -0.47194 -0.47027 -0.46860 0.11907 D39 D38 D37 D40 R20 1 -0.07888 -0.07868 -0.07810 0.07194 0.07078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.15287406D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.46703 -1.83691 -0.82726 1.88140 -0.68427 Iteration 1 RMS(Cart)= 0.00004175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40527 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82857 0.00000 -0.00030 -0.00004 -0.00034 4.82823 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12091 0.00000 0.00010 0.00006 0.00017 5.12108 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57927 0.00000 0.00001 0.00001 0.00002 4.57929 R20 4.85642 0.00000 0.00007 0.00002 0.00009 4.85651 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88620 0.00000 0.00000 0.00000 0.00000 2.88620 R24 4.78967 0.00000 -0.00002 0.00005 0.00003 4.78970 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01021 0.00000 0.00000 0.00000 0.00000 3.01021 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11818 0.00000 -0.00001 0.00000 0.00000 3.11818 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 -0.00001 0.00000 -0.00001 3.12324 A1 1.90744 0.00000 0.00001 0.00000 0.00001 1.90745 A2 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88986 0.00000 -0.00001 0.00000 -0.00001 1.88985 A5 1.90942 0.00000 -0.00001 0.00000 -0.00001 1.90941 A6 1.96022 0.00000 0.00001 0.00000 0.00001 1.96023 A7 1.90283 0.00000 0.00000 0.00000 0.00000 1.90283 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91148 0.00000 0.00000 0.00000 0.00000 1.91148 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91412 0.00000 0.00000 0.00000 0.00000 1.91412 A12 1.91154 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58468 0.00000 0.00006 0.00001 0.00006 2.58474 A14 1.91395 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91499 0.00000 -0.00001 0.00000 -0.00001 1.91498 A16 1.91007 0.00000 0.00001 0.00000 0.00001 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92449 0.00000 0.00001 0.00000 0.00001 1.92450 A21 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A22 1.88959 0.00000 -0.00001 0.00000 -0.00001 1.88958 A23 1.91630 0.00000 -0.00001 0.00000 -0.00001 1.91629 A24 1.90560 0.00000 0.00001 0.00000 0.00001 1.90561 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98012 0.00000 0.00000 0.00000 0.00001 2.98013 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85724 A28 1.84718 0.00000 0.00000 0.00000 -0.00001 1.84718 A29 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A30 1.87653 0.00000 0.00000 0.00000 -0.00001 1.87652 A31 1.93500 0.00000 0.00000 0.00000 0.00001 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24719 0.00000 0.00000 0.00000 -0.00001 2.24718 A34 2.63910 0.00000 -0.00006 -0.00001 -0.00007 2.63903 A35 1.02608 0.00000 -0.00001 0.00000 -0.00001 1.02606 A36 1.91344 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92170 A38 1.93745 0.00000 0.00000 0.00000 0.00000 1.93745 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89849 0.00000 0.00000 0.00000 0.00001 1.89849 A42 2.36506 0.00000 -0.00003 0.00000 -0.00003 2.36503 A43 1.93298 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40293 0.00000 -0.00002 0.00000 -0.00002 2.40291 A50 1.70637 0.00000 0.00002 0.00000 0.00002 1.70639 A51 2.16367 0.00000 0.00000 -0.00001 0.00000 2.16366 A52 2.00117 0.00000 0.00003 0.00000 0.00003 2.00119 A53 1.16554 0.00000 0.00002 0.00000 0.00002 1.16556 A54 2.12124 0.00000 0.00007 0.00001 0.00007 2.12132 A55 1.67208 0.00000 -0.00001 0.00000 -0.00001 1.67207 A56 1.88250 0.00000 -0.00001 0.00000 0.00000 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77918 0.00000 0.00000 0.00000 0.00000 1.77918 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81453 0.00000 0.00000 0.00000 0.00000 1.81453 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78524 0.00000 0.00001 0.00000 0.00000 1.78524 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81079 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80745 A68 1.58745 0.00000 -0.00004 -0.00002 -0.00006 1.58739 D1 -3.10483 0.00000 0.00003 0.00000 0.00003 -3.10480 D2 -1.01438 0.00000 0.00003 0.00000 0.00003 -1.01435 D3 1.08395 0.00000 0.00003 0.00000 0.00003 1.08398 D4 1.11888 0.00000 0.00004 0.00000 0.00004 1.11892 D5 -3.07386 0.00000 0.00004 0.00000 0.00004 -3.07382 D6 -0.97552 0.00000 0.00003 0.00000 0.00004 -0.97549 D7 -1.02090 0.00000 0.00002 0.00000 0.00002 -1.02088 D8 1.06955 0.00000 0.00002 0.00000 0.00003 1.06957 D9 -3.11530 0.00000 0.00002 0.00000 0.00002 -3.11528 D10 1.15298 0.00000 0.00003 -0.00002 0.00001 1.15300 D11 -3.03267 0.00000 0.00003 -0.00002 0.00001 -3.03266 D12 -0.94244 0.00000 0.00003 -0.00002 0.00000 -0.94243 D13 -3.06596 0.00000 0.00003 -0.00002 0.00001 -3.06595 D14 -0.96843 0.00000 0.00002 -0.00002 0.00000 -0.96843 D15 1.12180 0.00000 0.00002 -0.00002 0.00000 1.12180 D16 -0.92443 0.00000 0.00003 -0.00002 0.00001 -0.92442 D17 1.17310 0.00000 0.00003 -0.00002 0.00001 1.17311 D18 -3.01985 0.00000 0.00003 -0.00002 0.00001 -3.01985 D19 -2.98969 0.00000 -0.00003 -0.00002 -0.00005 -2.98974 D20 -0.87406 0.00000 -0.00003 -0.00002 -0.00005 -0.87411 D21 1.20979 0.00000 -0.00004 -0.00002 -0.00006 1.20973 D22 1.22292 0.00000 -0.00003 -0.00002 -0.00005 1.22287 D23 -2.94463 0.00000 -0.00003 -0.00002 -0.00005 -2.94469 D24 -0.86078 0.00000 -0.00004 -0.00002 -0.00006 -0.86085 D25 -0.88740 0.00000 -0.00003 -0.00001 -0.00004 -0.88744 D26 1.22823 0.00000 -0.00003 -0.00002 -0.00005 1.22819 D27 -2.97110 0.00000 -0.00004 -0.00002 -0.00005 -2.97116 D28 0.97078 0.00000 -0.00002 -0.00001 -0.00003 0.97075 D29 -1.02214 0.00000 -0.00002 0.00000 -0.00002 -1.02216 D30 3.11501 0.00000 -0.00002 0.00000 -0.00002 3.11499 D31 3.05347 0.00000 -0.00002 -0.00001 -0.00003 3.05344 D32 1.06055 0.00000 -0.00002 0.00000 -0.00002 1.06053 D33 -1.08548 0.00000 -0.00002 0.00000 -0.00002 -1.08550 D34 -1.13069 0.00000 -0.00003 -0.00001 -0.00003 -1.13072 D35 -3.12361 0.00000 -0.00002 -0.00001 -0.00003 -3.12363 D36 1.01354 0.00000 -0.00002 0.00000 -0.00002 1.01352 D37 0.49355 0.00000 -0.00007 0.00000 -0.00006 0.49348 D38 -1.59996 0.00000 -0.00007 0.00000 -0.00007 -1.60003 D39 2.58632 0.00000 -0.00006 0.00000 -0.00006 2.58626 D40 0.04184 0.00000 0.00007 0.00000 0.00007 0.04191 D41 -1.39435 0.00000 0.00010 0.00000 0.00010 -1.39424 D42 -0.11917 0.00000 0.00035 0.00020 0.00056 -0.11861 D43 2.00137 0.00000 0.00036 0.00020 0.00056 2.00193 D44 -2.19162 0.00000 0.00037 0.00020 0.00057 -2.19105 D45 -0.75167 0.00000 -0.00029 -0.00019 -0.00048 -0.75215 D46 1.23130 0.00000 -0.00003 -0.00001 -0.00004 1.23126 D47 -0.42059 0.00000 0.00006 0.00001 0.00007 -0.42052 D48 -3.07907 0.00000 -0.00003 -0.00002 -0.00005 -3.07912 D49 1.55222 0.00000 0.00006 0.00001 0.00007 1.55228 D50 -0.95250 0.00000 -0.00003 -0.00002 -0.00005 -0.95255 D51 -2.60439 0.00000 0.00006 0.00001 0.00007 -2.60433 D52 1.18391 0.00000 0.00002 0.00000 0.00002 1.18393 D53 -0.87076 0.00000 0.00003 0.00000 0.00003 -0.87073 D54 -2.97410 0.00000 0.00003 -0.00001 0.00002 -2.97408 D55 -2.99764 0.00000 0.00003 0.00000 0.00003 -2.99761 D56 1.23087 0.00000 0.00003 0.00001 0.00004 1.23091 D57 -0.87246 0.00000 0.00003 0.00000 0.00003 -0.87243 D58 -0.90997 0.00000 0.00003 0.00000 0.00003 -0.90995 D59 -2.96465 0.00000 0.00003 0.00000 0.00004 -2.96461 D60 1.21520 0.00000 0.00003 0.00000 0.00002 1.21523 D61 0.72000 0.00000 0.00005 0.00002 0.00007 0.72007 D62 -2.58083 0.00000 0.00004 0.00000 0.00005 -2.58078 D63 -3.01750 0.00000 -0.00004 0.00001 -0.00003 -3.01753 D64 -0.03514 0.00000 -0.00004 -0.00001 -0.00005 -0.03520 D65 -0.08793 0.00000 -0.00007 -0.00001 -0.00007 -0.08801 D66 2.03970 0.00000 0.00001 0.00000 0.00000 2.03971 D67 -2.08912 0.00000 -0.00003 0.00001 -0.00002 -2.08914 D68 0.03851 0.00000 0.00004 0.00001 0.00006 0.03857 D69 -1.55382 0.00000 0.00001 0.00003 0.00003 -1.55379 D70 2.64878 0.00000 0.00001 0.00003 0.00004 2.64882 D71 0.57281 0.00000 0.00001 0.00003 0.00004 0.57285 D72 1.04804 0.00000 -0.00001 0.00000 0.00000 1.04804 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11397 0.00000 -0.00001 0.00000 -0.00001 -3.11398 D76 -1.02678 0.00000 0.00000 0.00000 0.00000 -1.02678 D77 1.07144 0.00000 0.00000 0.00000 0.00000 1.07143 D78 -1.06898 0.00000 -0.00001 0.00000 -0.00001 -1.06899 D79 1.01820 0.00000 0.00000 0.00000 0.00000 1.01820 D80 3.11642 0.00000 0.00000 0.00000 -0.00001 3.11642 D81 1.25545 0.00000 0.00000 -0.00003 -0.00003 1.25542 D82 -0.06724 0.00000 -0.00003 -0.00002 -0.00005 -0.06729 D83 2.35786 0.00000 -0.00004 -0.00001 -0.00005 2.35781 D84 -1.97146 0.00000 -0.00004 -0.00001 -0.00005 -1.97151 D85 -3.01825 0.00000 -0.00003 0.00001 -0.00002 -3.01827 D86 -0.59314 0.00000 -0.00003 0.00001 -0.00002 -0.59317 D87 1.36072 0.00000 -0.00003 0.00001 -0.00002 1.36070 D88 0.05597 0.00000 0.00006 0.00002 0.00009 0.05605 D89 -2.36643 0.00000 0.00007 0.00002 0.00009 -2.36634 D90 1.95660 0.00000 0.00007 0.00002 0.00009 1.95669 D91 3.06848 0.00000 0.00006 0.00001 0.00006 3.06854 D92 0.64608 0.00000 0.00007 0.00000 0.00007 0.64615 D93 -1.31408 0.00000 0.00006 0.00001 0.00007 -1.31401 D94 -0.25289 0.00000 0.00000 0.00001 0.00002 -0.25287 D95 -2.64668 0.00000 0.00001 0.00001 0.00002 -2.64666 D96 1.62690 0.00000 0.00001 0.00001 0.00002 1.62692 D97 1.10389 0.00000 -0.00005 -0.00002 -0.00007 1.10382 D98 -2.78536 0.00000 -0.00006 -0.00002 -0.00008 -2.78544 D99 -0.77897 0.00000 -0.00006 -0.00002 -0.00008 -0.77904 D100 -0.05255 0.00000 -0.00006 -0.00002 -0.00008 -0.05263 D101 2.34138 0.00000 -0.00007 -0.00002 -0.00009 2.34129 D102 -1.93541 0.00000 -0.00007 -0.00002 -0.00008 -1.93550 D103 -0.58566 0.00000 -0.00002 0.00000 -0.00002 -0.58567 D104 1.36477 0.00000 -0.00002 0.00001 -0.00002 1.36476 D105 -2.71382 0.00000 -0.00002 0.00000 -0.00002 -2.71384 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.552752D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160890 -0.597253 -0.028744 2 6 0 0.105504 -2.343507 0.412490 3 1 0 1.084657 -2.646785 0.788708 4 1 0 -0.646248 -2.503256 1.187721 5 1 0 -0.148556 -2.934702 -0.469420 6 6 0 -1.470661 -0.073100 -0.593079 7 1 0 -2.179209 -0.122236 0.235683 8 1 0 -1.419760 0.951252 -0.966163 9 1 0 -1.805731 -0.731138 -1.397045 10 6 0 1.327267 -0.380266 -1.389170 11 1 0 1.497227 0.680311 -1.575284 12 1 0 2.269771 -0.868214 -1.151760 13 1 0 0.898757 -0.837395 -2.283597 14 6 0 0.627332 0.360733 1.436687 15 1 0 1.572109 -0.054884 1.788612 16 1 0 -0.132476 0.138680 2.193084 17 6 0 0.750025 1.870237 1.197634 18 1 0 -0.238220 2.290840 0.988494 19 1 0 1.374545 2.062137 0.323021 20 6 0 1.369924 2.567493 2.406862 21 1 0 2.370311 2.175281 2.609534 22 1 0 1.461615 3.642505 2.230004 23 1 0 0.762665 2.424028 3.306178 24 7 0 3.767564 0.096730 0.774140 25 8 0 3.852539 2.397669 -0.090695 26 8 0 3.256142 -1.988347 1.963055 27 16 0 4.652957 1.200773 0.037669 28 16 0 4.325498 -1.315283 1.256187 29 8 0 6.042481 1.290370 0.437064 30 8 0 5.675399 -1.342548 1.779216 31 9 0 4.730156 0.606579 -1.499764 32 9 0 4.443675 -2.150563 -0.165049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801988 0.000000 3 H 2.392103 1.091906 0.000000 4 H 2.400855 1.091620 1.782090 0.000000 5 H 2.398671 1.091707 1.785105 1.783245 0.000000 6 C 1.804208 2.941125 3.881087 3.123550 3.154682 7 H 2.402420 3.191429 4.163172 2.987574 3.539871 8 H 2.403139 3.883627 4.722028 4.143811 4.118660 9 H 2.399536 3.086579 4.098971 3.341529 2.909023 10 C 1.805070 2.931382 3.152637 3.878429 3.090168 11 H 2.410344 3.877064 4.102224 4.729037 4.123089 12 H 2.404572 3.050806 2.886732 4.080404 3.253347 13 H 2.384634 3.188497 3.570366 4.148757 2.964254 14 C 1.811848 2.938401 3.110335 3.144268 3.885246 15 H 2.363998 3.046710 2.820526 3.358080 4.043854 16 H 2.358851 3.064050 3.348507 2.873072 4.066309 17 C 2.817728 4.334455 4.547822 4.590982 5.164684 18 H 3.087903 4.682639 5.115668 4.815552 5.425850 19 H 2.944326 4.585649 4.740764 5.066964 5.283579 20 C 4.172476 5.449239 5.467037 5.591400 6.391630 21 H 4.419162 5.511425 5.312309 5.745423 6.475846 22 H 4.976884 6.401151 6.463327 6.580260 7.289664 23 H 4.540041 5.615575 5.670492 5.545360 6.618267 24 N 3.759565 4.415454 3.837326 5.139330 5.106077 25 O 4.754121 6.064010 5.820741 6.774400 6.677303 26 O 3.934843 3.529435 2.554991 4.011848 4.290046 27 S 4.839006 5.777694 5.300993 6.566889 6.357187 28 S 4.417078 4.424638 3.534754 5.112165 5.061364 29 O 6.194611 6.960845 6.340730 7.726200 7.549959 30 O 5.850982 5.821820 4.874121 6.454482 6.442808 31 F 4.948869 5.809229 5.395475 6.767524 6.115891 32 F 4.557806 4.380697 3.526881 5.278418 4.668630 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781453 0.000000 9 H 1.091626 1.782147 1.779064 0.000000 10 C 2.925151 3.873254 3.081888 3.152594 0.000000 11 H 3.215699 4.176107 2.992199 3.596317 1.090115 12 H 3.864604 4.719630 4.117954 4.085177 1.087553 13 H 3.009342 4.041299 3.210983 2.848073 1.092056 14 C 2.951226 3.090686 3.211384 3.891274 3.004073 15 H 3.864095 4.060604 4.189556 4.692071 3.203766 16 H 3.098111 2.844048 3.506881 4.055292 3.902908 17 C 3.451761 3.670928 3.199143 4.475645 3.476999 18 H 3.099758 3.187021 2.647871 4.156951 3.903696 19 H 3.673374 4.172323 3.271728 4.568935 2.983147 20 C 4.903193 4.954291 4.666033 5.952769 4.806346 21 H 5.483157 5.622444 5.352429 6.476053 4.858847 22 H 5.511239 5.604122 5.075495 6.554371 5.412869 23 H 5.140777 4.956412 5.018460 6.218684 5.498102 24 N 5.416376 5.975114 5.537797 6.038297 3.295828 25 O 5.890122 6.545106 5.536759 6.596363 3.972399 26 O 5.704792 6.000768 6.251850 6.204305 4.188543 27 S 6.286437 6.961900 6.160181 6.892411 3.949148 28 S 6.209530 6.691487 6.563842 6.706179 4.106283 29 O 7.705033 8.344590 7.600598 8.309325 5.325354 30 O 7.635801 8.097315 7.946063 8.150446 5.465428 31 F 6.303505 7.161164 6.182637 6.672171 3.544821 32 F 6.283186 6.938103 6.681535 6.525922 3.787403 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778568 1.778113 0.000000 14 C 3.151321 3.302722 3.917869 0.000000 15 H 3.444114 3.129541 4.201025 1.090501 0.000000 16 H 4.141243 4.239411 4.696471 1.094875 1.762576 17 C 3.108586 3.915149 4.412749 1.533233 2.175125 18 H 3.489777 4.566216 4.667457 2.162261 3.069186 19 H 2.351182 3.400495 3.927864 2.166416 2.582395 20 C 4.408531 5.027683 5.815124 2.522395 2.701846 21 H 4.528787 4.839453 5.931645 2.775992 2.506925 22 H 4.822456 5.695264 6.384270 3.477846 3.725281 23 H 5.235341 5.743120 6.473096 2.787561 3.017152 24 N 3.318854 2.623660 4.295625 3.220206 2.423254 25 O 3.271210 3.781138 4.898906 4.109010 3.840204 26 O 4.768161 3.453939 4.991594 3.564531 2.569957 27 S 3.582056 3.372688 4.861730 4.343798 3.759535 28 S 4.471996 3.197513 4.949849 4.064240 3.074611 29 O 5.008098 4.627870 6.195746 5.584560 4.860104 30 O 5.727281 4.518176 6.291100 5.338677 4.300599 31 F 3.234651 2.889571 4.168822 5.051372 4.606974 32 F 4.322518 2.709958 4.333485 4.841140 4.056421 16 17 18 19 20 16 H 0.000000 17 C 2.183579 0.000000 18 H 2.468605 1.094200 0.000000 19 H 3.077001 1.091695 1.759594 0.000000 20 C 2.863920 1.527309 2.162043 2.144247 0.000000 21 H 3.253477 2.170677 3.073362 2.496495 1.093472 22 H 3.849581 2.170963 2.501556 2.478251 1.093314 23 H 2.695008 2.180092 2.528075 3.066690 1.094584 24 N 4.150358 3.525651 4.572348 3.129356 3.810398 25 O 5.118497 3.400524 4.232064 2.534599 3.525621 26 O 4.007479 4.664243 5.609971 4.757787 4.950805 27 S 5.354832 4.126327 5.100581 3.401670 4.273091 28 S 4.781769 4.789047 5.822655 4.581036 5.013524 29 O 6.522276 5.378178 6.383746 4.732679 5.229143 30 O 6.008056 5.909275 6.985530 5.675361 5.849742 31 F 6.123826 4.971341 5.806283 4.086725 5.513445 32 F 5.634055 5.627324 6.555674 5.234941 6.190535 21 22 23 24 25 21 H 0.000000 22 H 1.767065 0.000000 23 H 1.769664 1.769567 0.000000 24 N 3.105054 4.473194 4.566941 0.000000 25 O 3.088315 3.556934 4.592032 2.459569 0.000000 26 O 4.305628 5.915918 5.243134 2.454102 4.879622 27 S 3.574162 4.577451 5.226268 1.595375 1.445581 28 S 4.223546 5.807737 5.556860 1.592935 3.977913 29 O 4.357468 5.452661 6.115018 2.591070 2.510077 30 O 4.897770 6.542931 6.376022 2.592592 4.561645 31 F 4.991596 5.814755 6.491624 2.521343 2.442067 32 F 5.541667 6.941801 6.821006 2.527751 4.587088 26 27 28 29 30 26 O 0.000000 27 S 3.978529 0.000000 28 S 1.447826 2.814703 0.000000 29 O 4.565338 1.448558 3.226208 0.000000 30 O 2.510709 3.247592 1.447941 2.977981 0.000000 31 F 4.571375 1.650068 3.384164 2.437431 3.929922 32 F 2.442412 3.363977 1.652746 3.841710 2.439303 31 32 31 F 0.000000 32 F 3.076583 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627969 -0.451875 -0.369319 2 6 0 -2.733654 -2.198713 0.060275 3 1 0 -1.750823 -2.545164 0.386271 4 1 0 -3.453229 -2.335469 0.869684 5 1 0 -3.053796 -2.770384 -0.812952 6 6 0 -4.261873 0.143583 -0.849897 7 1 0 -4.931224 0.115061 0.011763 8 1 0 -4.186990 1.168657 -1.216906 9 1 0 -4.661862 -0.492356 -1.641881 10 6 0 -1.520351 -0.268980 -1.782828 11 1 0 -1.316183 0.785613 -1.968567 12 1 0 -0.588333 -0.797085 -1.595158 13 1 0 -2.009699 -0.699501 -2.659057 14 6 0 -2.052809 0.471894 1.079347 15 1 0 -1.110058 0.014836 1.381856 16 1 0 -2.783882 0.273401 1.869843 17 6 0 -1.879949 1.977462 0.846565 18 1 0 -2.859020 2.439857 0.688813 19 1 0 -1.290807 2.152484 -0.055696 20 6 0 -1.174632 2.637031 2.029853 21 1 0 -0.182590 2.202573 2.180782 22 1 0 -1.047541 3.709130 1.857260 23 1 0 -1.743376 2.509457 2.956336 24 7 0 1.038516 0.087251 0.263578 25 8 0 1.176132 2.391267 -0.586158 26 8 0 0.499718 -1.986986 1.459342 27 16 0 1.932044 1.161674 -0.506127 28 16 0 1.560592 -1.350923 0.706901 29 8 0 3.341647 1.190876 -0.173734 30 8 0 2.931797 -1.438091 1.163773 31 9 0 1.910898 0.580033 -2.050139 32 9 0 1.576037 -2.176248 -0.724941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015366 0.2833016 0.2394985 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1692025266 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0980270197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1216720427 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1674 1498. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405952 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003535 0.000003218 0.000000954 2 6 -0.000005664 0.000004982 0.000002412 3 1 -0.000007388 0.000001948 0.000001091 4 1 -0.000007131 0.000006408 0.000002363 5 1 -0.000009209 0.000004114 0.000002364 6 6 -0.000000725 0.000006944 0.000002857 7 1 -0.000000903 0.000010162 0.000001941 8 1 0.000001471 0.000007837 0.000001212 9 1 -0.000003327 0.000008770 0.000001926 10 6 -0.000002118 0.000001700 -0.000003199 11 1 0.000000755 -0.000001051 -0.000000023 12 1 -0.000004467 -0.000003003 0.000003646 13 1 -0.000003890 -0.000000326 0.000001236 14 6 0.000002171 0.000004446 0.000000203 15 1 -0.000000117 0.000000880 -0.000000021 16 1 0.000000696 0.000005665 0.000000880 17 6 0.000005518 0.000001832 0.000000254 18 1 0.000006213 0.000005330 -0.000000239 19 1 0.000004552 0.000000480 -0.000000645 20 6 0.000007530 0.000001486 -0.000001514 21 1 0.000006950 -0.000001258 -0.000001329 22 1 0.000010750 0.000001169 -0.000001693 23 1 0.000007966 0.000003653 -0.000000601 24 7 -0.000001086 -0.000003822 -0.000001735 25 8 0.000007294 -0.000007408 -0.000003087 26 8 -0.000005759 -0.000006135 0.000001798 27 16 0.000001159 -0.000007521 0.000000643 28 16 -0.000002551 -0.000008196 -0.000001965 29 8 0.000003721 -0.000012519 -0.000002698 30 8 -0.000003221 -0.000010938 -0.000001118 31 9 0.000000654 -0.000010695 -0.000004706 32 9 -0.000006309 -0.000008152 -0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012519 RMS 0.000004723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003073 RMS 0.000000458 Search for a local minimum. Step number 57 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 2.70D-08 DEPred=-2.55D-10 R=-1.06D+02 Trust test=-1.06D+02 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00047 0.00050 0.00117 0.00138 Eigenvalues --- 0.00191 0.00248 0.00346 0.00406 0.00420 Eigenvalues --- 0.00554 0.00992 0.01138 0.01743 0.02205 Eigenvalues --- 0.02794 0.03628 0.03726 0.04102 0.04430 Eigenvalues --- 0.04526 0.04870 0.05199 0.05306 0.05462 Eigenvalues --- 0.05504 0.05612 0.05677 0.06135 0.06191 Eigenvalues --- 0.06379 0.06469 0.06779 0.07382 0.08144 Eigenvalues --- 0.08486 0.09109 0.09279 0.10488 0.10716 Eigenvalues --- 0.10936 0.11294 0.11784 0.12380 0.13129 Eigenvalues --- 0.13600 0.14098 0.15120 0.15668 0.15805 Eigenvalues --- 0.15965 0.16049 0.16089 0.16197 0.16725 Eigenvalues --- 0.16759 0.18345 0.19061 0.20966 0.23702 Eigenvalues --- 0.24684 0.24914 0.25215 0.25800 0.29534 Eigenvalues --- 0.29612 0.29922 0.32629 0.33804 0.34085 Eigenvalues --- 0.34266 0.34374 0.34542 0.34611 0.34653 Eigenvalues --- 0.34679 0.34688 0.34704 0.34723 0.34764 Eigenvalues --- 0.34989 0.35471 0.36958 0.42804 0.43780 Eigenvalues --- 0.48143 0.81337 0.90994 0.99013 1.00869 Eigenvalue 1 is 7.51D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48708 -0.47667 -0.47530 -0.47490 0.11702 D39 D38 D37 D40 R20 1 -0.08515 -0.08441 -0.08431 0.07773 0.05130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-9.76918188D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.34139 -1.60047 -0.52501 1.26529 -0.48120 Iteration 1 RMS(Cart)= 0.00005312 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82823 0.00000 -0.00028 -0.00006 -0.00034 4.82789 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12108 0.00000 0.00013 0.00005 0.00018 5.12126 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57929 0.00000 0.00002 -0.00003 -0.00001 4.57928 R20 4.85651 0.00000 0.00012 0.00001 0.00013 4.85664 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88620 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78970 0.00000 0.00008 0.00004 0.00011 4.78981 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01021 0.00000 0.00001 0.00000 0.00001 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11818 0.00000 0.00000 0.00000 0.00001 3.11818 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 -0.00001 3.12323 A1 1.90745 0.00000 0.00001 0.00000 0.00000 1.90745 A2 1.89747 0.00000 -0.00001 0.00000 -0.00001 1.89746 A3 1.89890 0.00000 0.00000 0.00000 0.00001 1.89891 A4 1.88985 0.00000 0.00000 0.00001 0.00000 1.88986 A5 1.90941 0.00000 -0.00001 0.00000 -0.00001 1.90941 A6 1.96023 0.00000 0.00001 -0.00001 0.00000 1.96023 A7 1.90283 0.00000 0.00001 0.00000 0.00001 1.90284 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91148 0.00000 0.00000 0.00000 0.00000 1.91148 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91412 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91153 0.00000 -0.00001 0.00000 -0.00001 1.91152 A13 2.58474 0.00000 0.00005 -0.00001 0.00004 2.58478 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91498 0.00000 -0.00001 0.00000 -0.00001 1.91497 A16 1.91008 0.00000 0.00001 0.00000 0.00001 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 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-0.00007 -2.78551 D99 -0.77904 0.00000 -0.00006 0.00000 -0.00006 -0.77911 D100 -0.05263 0.00000 -0.00006 -0.00002 -0.00008 -0.05271 D101 2.34129 0.00000 -0.00007 -0.00002 -0.00009 2.34120 D102 -1.93550 0.00000 -0.00006 -0.00002 -0.00008 -1.93558 D103 -0.58567 0.00000 -0.00001 -0.00001 -0.00002 -0.58569 D104 1.36476 0.00000 -0.00001 -0.00001 -0.00002 1.36474 D105 -2.71384 0.00000 -0.00001 -0.00001 -0.00002 -2.71386 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.171585D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160894 -0.597236 -0.028739 2 6 0 0.105567 -2.343494 0.412481 3 1 0 1.084737 -2.646759 0.788667 4 1 0 -0.646162 -2.503271 1.187729 5 1 0 -0.148506 -2.934687 -0.469428 6 6 0 -1.470679 -0.073124 -0.593046 7 1 0 -2.179214 -0.122285 0.235725 8 1 0 -1.419807 0.951234 -0.966120 9 1 0 -1.805746 -0.731159 -1.397016 10 6 0 1.327250 -0.380218 -1.389179 11 1 0 1.497150 0.680361 -1.575339 12 1 0 2.269783 -0.868098 -1.151739 13 1 0 0.898772 -0.837428 -2.283579 14 6 0 0.627325 0.360760 1.436690 15 1 0 1.572102 -0.054849 1.788625 16 1 0 -0.132485 0.138702 2.193083 17 6 0 0.749996 1.870265 1.197628 18 1 0 -0.238262 2.290853 0.988520 19 1 0 1.374478 2.062169 0.322988 20 6 0 1.369924 2.567534 2.406831 21 1 0 2.370319 2.175331 2.609481 22 1 0 1.461600 3.642546 2.229965 23 1 0 0.762691 2.424069 3.306165 24 7 0 3.767555 0.096682 0.774149 25 8 0 3.852552 2.397624 -0.090670 26 8 0 3.256086 -1.988453 1.962946 27 16 0 4.652965 1.200727 0.037701 28 16 0 4.325480 -1.315346 1.256172 29 8 0 6.042481 1.290314 0.437123 30 8 0 5.675346 -1.342611 1.779292 31 9 0 4.730192 0.606545 -1.499739 32 9 0 4.443765 -2.150560 -0.165090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392108 1.091906 0.000000 4 H 2.400854 1.091620 1.782092 0.000000 5 H 2.398669 1.091708 1.785104 1.783241 0.000000 6 C 1.804208 2.941125 3.881092 3.123556 3.154673 7 H 2.402421 3.191433 4.163183 2.987583 3.539862 8 H 2.403135 3.883625 4.722030 4.143814 4.118651 9 H 2.399540 3.086588 4.098978 3.341545 2.909020 10 C 1.805071 2.931372 3.152623 3.878423 3.090163 11 H 2.410354 3.877065 4.102235 4.729042 4.123081 12 H 2.404560 3.050805 2.886719 4.080397 3.253377 13 H 2.384631 3.188440 3.570288 4.148715 2.964192 14 C 1.811848 2.938405 3.110358 3.144268 3.885250 15 H 2.364001 3.046702 2.820538 3.358056 4.043855 16 H 2.358849 3.064068 3.348553 2.873086 4.066318 17 C 2.817725 4.334456 4.547835 4.590988 5.164682 18 H 3.087912 4.682651 5.115689 4.815568 5.425858 19 H 2.944305 4.585631 4.740760 5.066952 5.283557 20 C 4.172472 5.449242 5.467050 5.591411 6.391630 21 H 4.419150 5.511414 5.312309 5.745420 6.475835 22 H 4.976879 6.401152 6.463336 6.580272 7.289661 23 H 4.540047 5.615592 5.670521 5.545387 6.618281 24 N 3.759541 4.415361 3.837211 5.139231 5.105998 25 O 4.754089 6.063931 5.820638 6.774327 6.677235 26 O 3.934782 3.529273 2.554810 4.011676 4.289878 27 S 4.838986 5.777611 5.300882 6.566804 6.357118 28 S 4.417064 4.424541 3.534634 5.112052 5.061276 29 O 6.194589 6.960755 6.340611 7.726101 7.549887 30 O 5.850961 5.821716 4.873996 6.454343 6.442725 31 F 4.948880 5.809171 5.395380 6.767468 6.115845 32 F 4.557893 4.380727 3.526887 5.278436 4.668665 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781453 0.000000 9 H 1.091626 1.782147 1.779063 0.000000 10 C 2.925157 3.873259 3.081893 3.152599 0.000000 11 H 3.215688 4.176104 2.992182 3.596290 1.090115 12 H 3.864606 4.719626 4.117948 4.085198 1.087553 13 H 3.009379 4.041327 3.211046 2.848105 1.092056 14 C 2.951221 3.090681 3.211371 3.891273 3.004077 15 H 3.864092 4.060593 4.189551 4.692074 3.203787 16 H 3.098088 2.844023 3.506846 4.055277 3.902910 17 C 3.451764 3.670938 3.199136 4.475645 3.476991 18 H 3.099773 3.187041 2.647876 4.156963 3.903703 19 H 3.673352 4.172311 3.271697 4.568908 2.983120 20 C 4.903200 4.954312 4.666029 5.952773 4.806325 21 H 5.483155 5.622455 5.352418 6.476049 4.858817 22 H 5.511248 5.604148 5.075492 6.554375 5.412844 23 H 5.140794 4.956443 5.018461 6.218701 5.498091 24 N 5.416378 5.975107 5.537825 6.038290 3.295832 25 O 5.890142 6.545126 5.536806 6.596374 3.972365 26 O 5.704726 6.000698 6.251813 6.204215 4.188505 27 S 6.286458 6.961914 6.160232 6.892426 3.949146 28 S 6.209524 6.691469 6.563862 6.706162 4.106304 29 O 7.705050 8.344596 7.600645 8.309337 5.325360 30 O 7.635788 8.097279 7.946081 8.150432 5.465469 31 F 6.303558 7.161210 6.182721 6.672217 3.544847 32 F 6.283274 6.938185 6.681635 6.526004 3.787502 11 12 13 14 15 11 H 0.000000 12 H 1.781607 0.000000 13 H 1.778579 1.778110 0.000000 14 C 3.151359 3.302685 3.917875 0.000000 15 H 3.444185 3.129516 4.201030 1.090501 0.000000 16 H 4.141270 4.239384 4.696470 1.094875 1.762574 17 C 3.108610 3.915087 4.412770 1.533233 2.175131 18 H 3.489801 4.566176 4.667507 2.162258 3.069186 19 H 2.351189 3.400420 3.927869 2.166417 2.582424 20 C 4.408548 5.027597 5.815127 2.522396 2.701842 21 H 4.528805 4.839353 5.931627 2.775992 2.506922 22 H 4.822462 5.695172 6.384279 3.477847 3.725281 23 H 5.235363 5.743048 6.473107 2.787563 3.017136 24 N 3.318963 2.623578 4.295600 3.220208 2.423249 25 O 3.271262 3.781001 4.898901 4.108983 3.840160 26 O 4.768217 3.453876 4.991470 3.564567 2.570023 27 S 3.582157 3.372589 4.861726 4.343788 3.759511 28 S 4.472109 3.197492 4.949806 4.064268 3.074646 29 O 5.008202 4.627794 6.195745 5.584544 4.860074 30 O 5.727416 4.518182 6.291089 5.338668 4.300585 31 F 3.234769 2.889514 4.168843 5.051391 4.606985 32 F 4.322668 2.710053 4.333508 4.841244 4.056533 16 17 18 19 20 16 H 0.000000 17 C 2.183578 0.000000 18 H 2.468586 1.094201 0.000000 19 H 3.076998 1.091695 1.759590 0.000000 20 C 2.863940 1.527307 2.162041 2.144252 0.000000 21 H 3.253502 2.170677 3.073362 2.496508 1.093472 22 H 3.849596 2.170963 2.501557 2.478253 1.093314 23 H 2.695031 2.180089 2.528068 3.066691 1.094584 24 N 4.150356 3.525704 4.572407 3.129457 3.810433 25 O 5.118475 3.400540 4.232116 2.534659 3.525595 26 O 4.007514 4.664322 5.610030 4.757883 4.950926 27 S 5.354820 4.126363 5.100640 3.401756 4.273090 28 S 4.781790 4.789115 5.822718 4.581141 5.013591 29 O 6.522256 5.378207 6.383796 4.732763 5.229133 30 O 6.008030 5.909312 6.985567 5.675457 5.849761 31 F 6.123842 4.971391 5.806363 4.086807 5.513453 32 F 5.634161 5.627429 6.555787 5.235058 6.190614 21 22 23 24 25 21 H 0.000000 22 H 1.767066 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105075 4.473251 4.566951 0.000000 25 O 3.088243 3.556940 4.591996 2.459567 0.000000 26 O 4.305774 5.916049 5.243244 2.454105 4.879630 27 S 3.574126 4.577478 5.226247 1.595375 1.445580 28 S 4.223615 5.807820 5.556902 1.592938 3.977913 29 O 4.357427 5.452683 6.114981 2.591068 2.510078 30 O 4.897789 6.542977 6.376002 2.592595 4.561655 31 F 4.991570 5.814781 6.491623 2.521348 2.442067 32 F 5.541729 6.941878 6.821082 2.527752 4.587053 26 27 28 29 30 26 O 0.000000 27 S 3.978531 0.000000 28 S 1.447828 2.814701 0.000000 29 O 4.565353 1.448558 3.226205 0.000000 30 O 2.510709 3.247611 1.447942 2.978002 0.000000 31 F 4.571345 1.650071 3.384155 2.437432 3.929958 32 F 2.442417 3.363929 1.652743 3.841636 2.439303 31 32 31 F 0.000000 32 F 3.076517 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627953 -0.451910 -0.369309 2 6 0 -2.733535 -2.198750 0.060293 3 1 0 -1.750680 -2.545158 0.386261 4 1 0 -3.453084 -2.335542 0.869720 5 1 0 -3.053677 -2.770440 -0.812923 6 6 0 -4.261895 0.143459 -0.849868 7 1 0 -4.931233 0.114909 0.011800 8 1 0 -4.187065 1.168537 -1.216881 9 1 0 -4.661864 -0.492498 -1.641846 10 6 0 -1.520360 -0.268976 -1.782835 11 1 0 -1.316282 0.785624 -1.968633 12 1 0 -0.588296 -0.796987 -1.595128 13 1 0 -2.009668 -0.699605 -2.659033 14 6 0 -2.052827 0.471905 1.079341 15 1 0 -1.110064 0.014884 1.381866 16 1 0 -2.783898 0.273400 1.869836 17 6 0 -1.880027 1.977476 0.846529 18 1 0 -2.859122 2.439830 0.688802 19 1 0 -1.290929 2.152506 -0.055761 20 6 0 -1.174698 2.637093 2.029781 21 1 0 -0.182638 2.202671 2.180693 22 1 0 -1.047649 3.709193 1.857164 23 1 0 -1.743412 2.509517 2.956282 24 7 0 1.038503 0.087254 0.263582 25 8 0 1.176084 2.391263 -0.586173 26 8 0 0.499703 -1.987035 1.459262 27 16 0 1.932021 1.161689 -0.506117 28 16 0 1.560604 -1.350914 0.706903 29 8 0 3.341618 1.190922 -0.173697 30 8 0 2.931782 -1.438041 1.163869 31 9 0 1.910919 0.580035 -2.050127 32 9 0 1.576180 -2.176200 -0.724957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015363 0.2833027 0.2394976 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1694108478 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0982352781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1218803489 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000003 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 2420 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 6.72D-13 for 2434 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405949 A.U. after 6 cycles NFock= 6 Conv=0.47D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002977 0.000003695 0.000000522 2 6 -0.000006978 0.000003359 0.000002080 3 1 -0.000007377 0.000002321 0.000001181 4 1 -0.000006856 0.000006617 0.000002521 5 1 -0.000009135 0.000004398 0.000002411 6 6 -0.000000969 0.000007944 0.000002046 7 1 -0.000000882 0.000010034 0.000002043 8 1 0.000001356 0.000007639 0.000001389 9 1 -0.000003228 0.000008540 0.000002015 10 6 -0.000001597 0.000000300 -0.000001383 11 1 0.000000195 -0.000001126 -0.000000315 12 1 -0.000004443 -0.000002959 0.000003075 13 1 -0.000003877 0.000000672 0.000000615 14 6 0.000001654 0.000003580 0.000000802 15 1 0.000000397 0.000001238 -0.000000664 16 1 0.000000898 0.000005783 0.000000931 17 6 0.000004922 0.000001800 -0.000000970 18 1 0.000006258 0.000005359 -0.000000089 19 1 0.000005271 0.000000584 -0.000000027 20 6 0.000007720 0.000001544 -0.000000902 21 1 0.000006869 -0.000001190 -0.000001411 22 1 0.000010750 0.000001114 -0.000001708 23 1 0.000007986 0.000003670 -0.000000595 24 7 -0.000000681 -0.000005579 -0.000001861 25 8 0.000006716 -0.000006247 -0.000003066 26 8 -0.000004759 -0.000005016 0.000001056 27 16 0.000001655 -0.000008306 0.000000049 28 16 -0.000003083 -0.000007445 -0.000000238 29 8 0.000004050 -0.000012381 -0.000002702 30 8 -0.000003693 -0.000010977 -0.000001552 31 9 0.000000475 -0.000010411 -0.000003556 32 9 -0.000006639 -0.000008551 -0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012381 RMS 0.000004671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002636 RMS 0.000000330 Search for a local minimum. Step number 58 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 3.00D-08 DEPred=-3.17D-10 R=-9.47D+01 Trust test=-9.47D+01 RLast= 1.47D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00046 0.00051 0.00117 0.00144 Eigenvalues --- 0.00178 0.00249 0.00333 0.00397 0.00421 Eigenvalues --- 0.00553 0.01006 0.01143 0.01722 0.02137 Eigenvalues --- 0.02806 0.03588 0.03635 0.03827 0.04219 Eigenvalues --- 0.04502 0.04668 0.05152 0.05234 0.05468 Eigenvalues --- 0.05500 0.05586 0.05660 0.06107 0.06159 Eigenvalues --- 0.06335 0.06495 0.06764 0.07316 0.08096 Eigenvalues --- 0.08403 0.08854 0.09328 0.10514 0.10699 Eigenvalues --- 0.10928 0.11292 0.11641 0.12480 0.13176 Eigenvalues --- 0.13598 0.14092 0.14649 0.15508 0.15804 Eigenvalues --- 0.15970 0.16053 0.16070 0.16199 0.16640 Eigenvalues --- 0.16818 0.18167 0.19059 0.21044 0.23739 Eigenvalues --- 0.24808 0.25000 0.25200 0.25864 0.29484 Eigenvalues --- 0.29602 0.29768 0.32692 0.33712 0.34082 Eigenvalues --- 0.34269 0.34374 0.34541 0.34618 0.34652 Eigenvalues --- 0.34678 0.34690 0.34704 0.34724 0.34771 Eigenvalues --- 0.34991 0.35430 0.36919 0.40424 0.43790 Eigenvalues --- 0.47879 0.81134 0.90732 0.98707 1.01212 Eigenvalue 1 is 7.31D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48785 -0.47819 -0.47625 -0.47624 0.11235 D39 D38 D37 D40 R20 1 -0.08169 -0.08104 -0.08098 0.07518 0.04874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-5.69375907D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.92930 -1.29567 -0.02530 0.56488 -0.17320 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82789 0.00000 -0.00008 -0.00005 -0.00013 4.82776 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12126 0.00000 0.00006 0.00001 0.00007 5.12133 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57928 0.00000 -0.00001 -0.00001 -0.00001 4.57926 R20 4.85664 0.00000 0.00005 0.00004 0.00010 4.85674 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78981 0.00000 0.00009 0.00004 0.00013 4.78994 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00001 0.00000 0.00001 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11818 0.00000 0.00001 0.00000 0.00001 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00000 0.00000 0.00000 3.12323 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89746 0.00000 -0.00001 0.00000 -0.00001 1.89746 A3 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A4 1.88986 0.00000 0.00001 0.00000 0.00001 1.88987 A5 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A6 1.96023 0.00000 -0.00001 0.00000 -0.00001 1.96022 A7 1.90284 0.00000 0.00001 -0.00001 0.00000 1.90284 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91148 0.00000 0.00000 0.00000 0.00000 1.91148 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.58478 0.00000 -0.00001 0.00003 0.00001 2.58480 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91009 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00001 0.00000 0.00001 1.92452 A21 1.91932 0.00000 -0.00002 0.00000 -0.00002 1.91930 A22 1.88957 0.00000 0.00000 0.00000 0.00000 1.88958 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90563 0.00000 0.00001 0.00000 0.00001 1.90564 A25 1.90819 0.00000 0.00000 0.00000 0.00000 1.90819 A26 2.98016 0.00000 0.00003 0.00002 0.00005 2.98021 A27 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A28 1.84717 0.00000 0.00000 0.00000 0.00000 1.84717 A29 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A30 1.87652 0.00000 0.00000 0.00000 0.00000 1.87652 A31 1.93502 0.00000 0.00001 0.00000 0.00001 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24719 0.00000 0.00001 0.00002 0.00002 2.24722 A34 2.63895 0.00000 -0.00002 -0.00002 -0.00004 2.63891 A35 1.02605 0.00000 0.00000 0.00000 -0.00001 1.02604 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91342 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87126 0.00000 -0.00001 0.00000 0.00000 1.87126 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89851 A42 2.36496 0.00000 -0.00004 -0.00001 -0.00005 2.36491 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40289 0.00000 -0.00001 -0.00001 -0.00001 2.40287 A50 1.70642 0.00000 0.00001 0.00001 0.00002 1.70645 A51 2.16366 0.00000 -0.00001 0.00000 -0.00001 2.16365 A52 2.00123 0.00000 0.00001 0.00000 0.00001 2.00124 A53 1.16559 0.00000 0.00002 0.00000 0.00001 1.16561 A54 2.12137 0.00000 -0.00001 0.00003 0.00002 2.12139 A55 1.67205 0.00000 -0.00001 -0.00001 -0.00002 1.67203 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80728 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78524 0.00000 0.00000 0.00000 0.00000 1.78524 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09840 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81081 A67 1.80745 0.00000 0.00000 0.00000 0.00000 1.80745 A68 1.58732 0.00000 -0.00003 -0.00001 -0.00004 1.58728 D1 -3.10482 0.00000 -0.00004 0.00001 -0.00003 -3.10485 D2 -1.01436 0.00000 -0.00003 0.00000 -0.00002 -1.01438 D3 1.08396 0.00000 -0.00004 0.00001 -0.00003 1.08394 D4 1.11890 0.00000 -0.00004 0.00000 -0.00004 1.11886 D5 -3.07383 0.00000 -0.00003 0.00000 -0.00003 -3.07386 D6 -0.97551 0.00000 -0.00004 0.00001 -0.00004 -0.97554 D7 -1.02090 0.00000 -0.00003 0.00001 -0.00003 -1.02092 D8 1.06956 0.00000 -0.00003 0.00001 -0.00002 1.06954 D9 -3.11530 0.00000 -0.00003 0.00001 -0.00003 -3.11533 D10 1.15300 0.00000 -0.00002 -0.00002 -0.00004 1.15296 D11 -3.03266 0.00000 -0.00002 -0.00002 -0.00004 -3.03270 D12 -0.94244 0.00000 -0.00002 -0.00002 -0.00004 -0.94248 D13 -3.06596 0.00000 -0.00002 -0.00002 -0.00004 -3.06600 D14 -0.96844 0.00000 -0.00002 -0.00002 -0.00004 -0.96847 D15 1.12179 0.00000 -0.00002 -0.00002 -0.00004 1.12175 D16 -0.92442 0.00000 -0.00002 -0.00002 -0.00004 -0.92446 D17 1.17310 0.00000 -0.00002 -0.00002 -0.00004 1.17306 D18 -3.01985 0.00000 -0.00002 -0.00002 -0.00004 -3.01990 D19 -2.98979 0.00000 -0.00002 0.00000 -0.00002 -2.98981 D20 -0.87417 0.00000 -0.00003 0.00000 -0.00002 -0.87420 D21 1.20965 0.00000 -0.00004 0.00001 -0.00004 1.20961 D22 1.22282 0.00000 -0.00002 0.00000 -0.00002 1.22280 D23 -2.94475 0.00000 -0.00003 0.00000 -0.00003 -2.94477 D24 -0.86093 0.00000 -0.00004 0.00000 -0.00004 -0.86096 D25 -0.88749 0.00000 -0.00003 0.00000 -0.00002 -0.88752 D26 1.22813 0.00000 -0.00003 0.00000 -0.00003 1.22810 D27 -2.97124 0.00000 -0.00004 0.00000 -0.00004 -2.97128 D28 0.97071 0.00000 -0.00002 0.00001 -0.00001 0.97071 D29 -1.02219 0.00000 -0.00002 0.00001 -0.00001 -1.02220 D30 3.11497 0.00000 -0.00001 0.00001 0.00000 3.11497 D31 3.05341 0.00000 -0.00002 0.00001 -0.00001 3.05341 D32 1.06050 0.00000 -0.00002 0.00001 -0.00001 1.06050 D33 -1.08552 0.00000 -0.00001 0.00001 0.00000 -1.08552 D34 -1.13075 0.00000 -0.00001 0.00001 0.00000 -1.13075 D35 -3.12366 0.00000 -0.00001 0.00001 0.00000 -3.12365 D36 1.01350 0.00000 0.00000 0.00001 0.00001 1.01351 D37 0.49355 0.00000 0.00011 -0.00003 0.00008 0.49363 D38 -1.59997 0.00000 0.00010 -0.00003 0.00007 -1.59989 D39 2.58633 0.00000 0.00011 -0.00003 0.00007 2.58640 D40 0.04186 0.00000 -0.00010 0.00003 -0.00007 0.04179 D41 -1.39427 0.00000 -0.00010 0.00006 -0.00004 -1.39431 D42 -0.11793 0.00000 0.00033 -0.00004 0.00029 -0.11764 D43 2.00261 0.00000 0.00033 -0.00004 0.00029 2.00290 D44 -2.19035 0.00000 0.00034 -0.00004 0.00030 -2.19005 D45 -0.75274 0.00000 -0.00030 0.00005 -0.00024 -0.75298 D46 1.23122 0.00000 -0.00001 -0.00001 -0.00002 1.23120 D47 -0.42048 0.00000 0.00000 -0.00001 -0.00001 -0.42048 D48 -3.07917 0.00000 -0.00001 0.00000 -0.00002 -3.07919 D49 1.55232 0.00000 0.00000 -0.00001 -0.00001 1.55231 D50 -0.95260 0.00000 -0.00002 -0.00001 -0.00002 -0.95262 D51 -2.60429 0.00000 0.00000 -0.00001 -0.00001 -2.60430 D52 1.18396 0.00000 0.00002 -0.00001 0.00001 1.18397 D53 -0.87069 0.00000 0.00003 -0.00001 0.00002 -0.87068 D54 -2.97405 0.00000 0.00002 -0.00001 0.00001 -2.97404 D55 -2.99757 0.00000 0.00002 -0.00001 0.00001 -2.99756 D56 1.23096 0.00000 0.00003 -0.00001 0.00002 1.23098 D57 -0.87240 0.00000 0.00002 -0.00001 0.00001 -0.87238 D58 -0.90991 0.00000 0.00003 -0.00001 0.00001 -0.90989 D59 -2.96456 0.00000 0.00003 -0.00001 0.00002 -2.96454 D60 1.21527 0.00000 0.00003 -0.00001 0.00001 1.21528 D61 0.72014 0.00000 0.00002 0.00001 0.00003 0.72018 D62 -2.58073 0.00000 0.00001 0.00002 0.00003 -2.58070 D63 -3.01757 0.00000 -0.00001 -0.00001 -0.00002 -3.01758 D64 -0.03525 0.00000 -0.00002 -0.00001 -0.00002 -0.03527 D65 -0.08802 0.00000 0.00002 0.00000 0.00002 -0.08800 D66 2.03975 0.00000 0.00002 0.00003 0.00005 2.03981 D67 -2.08915 0.00000 0.00002 -0.00002 0.00000 -2.08915 D68 0.03863 0.00000 0.00002 0.00001 0.00003 0.03865 D69 -1.55374 0.00000 0.00002 0.00002 0.00004 -1.55370 D70 2.64888 0.00000 0.00003 0.00002 0.00004 2.64892 D71 0.57291 0.00000 0.00003 0.00002 0.00005 0.57295 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11399 0.00000 -0.00001 0.00000 -0.00001 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06900 0.00000 -0.00001 0.00000 -0.00001 -1.06901 D79 1.01819 0.00000 -0.00001 0.00000 -0.00001 1.01818 D80 3.11641 0.00000 -0.00001 0.00000 -0.00001 3.11640 D81 1.25539 0.00000 -0.00003 0.00001 -0.00002 1.25537 D82 -0.06734 0.00000 -0.00002 0.00001 -0.00001 -0.06735 D83 2.35777 0.00000 -0.00001 0.00001 -0.00001 2.35777 D84 -1.97155 0.00000 -0.00002 0.00001 -0.00001 -1.97156 D85 -3.01829 0.00000 -0.00001 0.00000 -0.00001 -3.01830 D86 -0.59318 0.00000 0.00000 0.00000 0.00000 -0.59318 D87 1.36068 0.00000 -0.00001 0.00000 0.00000 1.36067 D88 0.05614 0.00000 0.00002 0.00001 0.00004 0.05618 D89 -2.36624 0.00000 0.00003 0.00001 0.00004 -2.36620 D90 1.95679 0.00000 0.00003 0.00001 0.00004 1.95683 D91 3.06860 0.00000 0.00002 0.00001 0.00003 3.06864 D92 0.64622 0.00000 0.00002 0.00001 0.00003 0.64626 D93 -1.31393 0.00000 0.00002 0.00001 0.00004 -1.31390 D94 -0.25287 0.00000 0.00000 -0.00001 -0.00001 -0.25289 D95 -2.64666 0.00000 0.00000 -0.00002 -0.00002 -2.64667 D96 1.62691 0.00000 0.00000 -0.00001 -0.00001 1.62690 D97 1.10376 0.00000 -0.00001 -0.00002 -0.00003 1.10373 D98 -2.78551 0.00000 -0.00001 -0.00003 -0.00004 -2.78554 D99 -0.77911 0.00000 -0.00001 -0.00003 -0.00003 -0.77914 D100 -0.05271 0.00000 -0.00002 -0.00001 -0.00003 -0.05275 D101 2.34120 0.00000 -0.00002 -0.00001 -0.00004 2.34117 D102 -1.93558 0.00000 -0.00002 -0.00001 -0.00003 -1.93561 D103 -0.58569 0.00000 0.00000 -0.00002 -0.00002 -0.58571 D104 1.36474 0.00000 0.00000 -0.00002 -0.00002 1.36472 D105 -2.71386 0.00000 0.00000 -0.00002 -0.00002 -2.71388 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.087855D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160888 -0.597226 -0.028737 2 6 0 0.105590 -2.343487 0.412477 3 1 0 1.084773 -2.646749 0.788627 4 1 0 -0.646114 -2.503273 1.187748 5 1 0 -0.148512 -2.934676 -0.469426 6 6 0 -1.470696 -0.073136 -0.593029 7 1 0 -2.179233 -0.122346 0.235738 8 1 0 -1.419849 0.951237 -0.966065 9 1 0 -1.805744 -0.731149 -1.397025 10 6 0 1.327243 -0.380197 -1.389177 11 1 0 1.497121 0.680381 -1.575357 12 1 0 2.269781 -0.868051 -1.151703 13 1 0 0.898792 -0.837444 -2.283571 14 6 0 0.627323 0.360776 1.436688 15 1 0 1.572105 -0.054826 1.788617 16 1 0 -0.132480 0.138713 2.193087 17 6 0 0.749972 1.870281 1.197622 18 1 0 -0.238297 2.290855 0.988534 19 1 0 1.374428 2.062196 0.322966 20 6 0 1.369913 2.567562 2.406811 21 1 0 2.370316 2.175371 2.609445 22 1 0 1.461572 3.642574 2.229940 23 1 0 0.762697 2.424092 3.306156 24 7 0 3.767559 0.096657 0.774155 25 8 0 3.852588 2.397608 -0.090647 26 8 0 3.256074 -1.988516 1.962889 27 16 0 4.652985 1.200701 0.037722 28 16 0 4.325483 -1.315382 1.256161 29 8 0 6.042501 1.290269 0.437152 30 8 0 5.675333 -1.342649 1.779322 31 9 0 4.730217 0.606530 -1.499726 32 9 0 4.443818 -2.150556 -0.165121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392110 1.091906 0.000000 4 H 2.400854 1.091620 1.782093 0.000000 5 H 2.398668 1.091708 1.785103 1.783240 0.000000 6 C 1.804207 2.941124 3.881093 3.123566 3.154657 7 H 2.402421 3.191413 4.163176 2.987572 3.539814 8 H 2.403134 3.883625 4.722031 4.143816 4.118649 9 H 2.399539 3.086604 4.098986 3.341589 2.909018 10 C 1.805071 2.931365 3.152598 3.878418 3.090171 11 H 2.410360 3.877063 4.102224 4.729044 4.123085 12 H 2.404544 3.050786 2.886675 4.080371 3.253396 13 H 2.384635 3.188418 3.570234 4.148707 2.964177 14 C 1.811849 2.938409 3.110377 3.144262 3.885253 15 H 2.364003 3.046703 2.820556 3.358040 4.043862 16 H 2.358850 3.064076 3.348583 2.873084 4.066319 17 C 2.817724 4.334457 4.547848 4.590983 5.164681 18 H 3.087913 4.682651 5.115702 4.815564 5.425853 19 H 2.944300 4.585630 4.740770 5.066946 5.283556 20 C 4.172472 5.449246 5.467071 5.591408 6.391634 21 H 4.419149 5.511418 5.312329 5.745414 6.475842 22 H 4.976877 6.401155 6.463354 6.580269 7.289662 23 H 4.540050 5.615601 5.670548 5.545388 6.618287 24 N 3.759546 4.415330 3.837164 5.139184 5.105986 25 O 4.754104 6.063918 5.820606 6.774307 6.677239 26 O 3.934773 3.529212 2.554743 4.011595 4.289824 27 S 4.838997 5.777587 5.300836 6.566767 6.357115 28 S 4.417075 4.424511 3.534589 5.111999 5.061264 29 O 6.194600 6.960726 6.340561 7.726055 7.549880 30 O 5.850969 5.821682 4.873950 6.454278 6.442716 31 F 4.948899 5.809156 5.395335 6.767446 6.115852 32 F 4.557951 4.380761 3.526900 5.278453 4.668719 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781453 0.000000 9 H 1.091626 1.782148 1.779062 0.000000 10 C 2.925167 3.873269 3.081924 3.152592 0.000000 11 H 3.215696 4.176124 2.992209 3.596267 1.090114 12 H 3.864606 4.719618 4.117966 4.085197 1.087554 13 H 3.009414 4.041351 3.211121 2.848118 1.092056 14 C 2.951222 3.090702 3.211352 3.891277 3.004071 15 H 3.864093 4.060607 4.189538 4.692078 3.203779 16 H 3.098087 2.844039 3.506816 4.055289 3.902905 17 C 3.451763 3.670970 3.199111 4.475635 3.476984 18 H 3.099775 3.187079 2.647849 4.156957 3.903709 19 H 3.673340 4.172330 3.271669 4.568877 2.983110 20 C 4.903202 4.954351 4.666002 5.952769 4.806312 21 H 5.483156 5.622489 5.352395 6.476044 4.858797 22 H 5.511248 5.604188 5.075464 6.554364 5.412831 23 H 5.140801 4.956487 5.018435 6.218709 5.498082 24 N 5.416396 5.975131 5.537859 6.038294 3.295836 25 O 5.890188 6.545193 5.536871 6.596397 3.972373 26 O 5.704714 6.000684 6.251814 6.204192 4.188487 27 S 6.286492 6.961958 6.160287 6.892440 3.949157 28 S 6.209538 6.691481 6.563893 6.706166 4.106315 29 O 7.705082 8.344637 7.600700 8.309349 5.325373 30 O 7.635801 8.097283 7.946111 8.150437 5.465490 31 F 6.303600 7.161256 6.182793 6.672235 3.544867 32 F 6.283332 6.938236 6.681708 6.526050 3.787548 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778583 1.778109 0.000000 14 C 3.151367 3.302644 3.917876 0.000000 15 H 3.444195 3.129469 4.201019 1.090501 0.000000 16 H 4.141277 4.239346 4.696474 1.094875 1.762573 17 C 3.108618 3.915049 4.412780 1.533232 2.175135 18 H 3.489819 4.566154 4.667537 2.162255 3.069187 19 H 2.351191 3.400390 3.927872 2.166419 2.582439 20 C 4.408548 5.027547 5.815128 2.522397 2.701844 21 H 4.528801 4.839294 5.931614 2.775994 2.506926 22 H 4.822462 5.695125 6.384283 3.477848 3.725285 23 H 5.235368 5.742998 6.473113 2.787564 3.017134 24 N 3.319011 2.623534 4.295586 3.220217 2.423242 25 O 3.271308 3.780958 4.898917 4.108987 3.840139 26 O 4.768240 3.453825 4.991410 3.564603 2.570074 27 S 3.582211 3.372555 4.861729 4.343793 3.759495 28 S 4.472158 3.197471 4.949781 4.064293 3.074671 29 O 5.008257 4.627766 6.195744 5.584549 4.860060 30 O 5.727476 4.518178 6.291079 5.338676 4.300588 31 F 3.234823 2.889507 4.168848 5.051402 4.606980 32 F 4.322730 2.710092 4.333509 4.841303 4.056589 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468575 1.094201 0.000000 19 H 3.076997 1.091696 1.759587 0.000000 20 C 2.863944 1.527307 2.162040 2.144254 0.000000 21 H 3.253509 2.170677 3.073361 2.496515 1.093472 22 H 3.849598 2.170963 2.501557 2.478253 1.093314 23 H 2.695037 2.180088 2.528065 3.066693 1.094585 24 N 4.150355 3.525748 4.572455 3.129535 3.810465 25 O 5.118477 3.400578 4.232182 2.534729 3.525600 26 O 4.007542 4.664386 5.610081 4.757962 4.951012 27 S 5.354820 4.126405 5.100698 3.401834 4.273108 28 S 4.781804 4.789170 5.822770 4.581223 5.013646 29 O 6.522253 5.378252 6.383856 4.732844 5.229160 30 O 6.008022 5.909355 6.985608 5.675537 5.849798 31 F 6.123850 4.971428 5.806420 4.086868 5.513467 32 F 5.634217 5.627494 6.555856 5.235137 6.190668 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105098 4.473300 4.566966 0.000000 25 O 3.088206 3.556967 4.591992 2.459570 0.000000 26 O 4.305875 5.916141 5.243320 2.454110 4.879643 27 S 3.574118 4.577519 5.226250 1.595376 1.445580 28 S 4.223673 5.807887 5.556941 1.592942 3.977916 29 O 4.357432 5.452737 6.114988 2.591069 2.510078 30 O 4.897827 6.543034 6.376014 2.592598 4.561656 31 F 4.991561 5.814809 6.491629 2.521352 2.442068 32 F 5.541775 6.941935 6.821131 2.527752 4.587035 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447829 2.814698 0.000000 29 O 4.565357 1.448559 3.226197 0.000000 30 O 2.510708 3.247614 1.447943 2.978001 0.000000 31 F 4.571331 1.650076 3.384150 2.437435 3.929975 32 F 2.442421 3.363899 1.652744 3.841588 2.439304 31 32 31 F 0.000000 32 F 3.076478 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627957 -0.451932 -0.369306 2 6 0 -2.733486 -2.198771 0.060308 3 1 0 -1.750614 -2.545159 0.386244 4 1 0 -3.453007 -2.335576 0.869758 5 1 0 -3.053646 -2.770471 -0.812895 6 6 0 -4.261919 0.143387 -0.849855 7 1 0 -4.931260 0.114787 0.011808 8 1 0 -4.187127 1.168478 -1.216840 9 1 0 -4.661859 -0.492563 -1.641854 10 6 0 -1.520366 -0.268985 -1.782832 11 1 0 -1.316326 0.785617 -1.968659 12 1 0 -0.588287 -0.796954 -1.595085 13 1 0 -2.009642 -0.699668 -2.659021 14 6 0 -2.052842 0.471914 1.079332 15 1 0 -1.110067 0.014917 1.381857 16 1 0 -2.783903 0.273401 1.869834 17 6 0 -1.880087 1.977486 0.846501 18 1 0 -2.859198 2.439809 0.688789 19 1 0 -1.291016 2.152527 -0.055804 20 6 0 -1.174755 2.637137 2.029732 21 1 0 -0.182681 2.202744 2.180635 22 1 0 -1.047739 3.709238 1.857100 23 1 0 -1.743450 2.509557 2.956244 24 7 0 1.038500 0.087259 0.263587 25 8 0 1.176080 2.391268 -0.586177 26 8 0 0.499708 -1.987062 1.459226 27 16 0 1.932019 1.161697 -0.506108 28 16 0 1.560619 -1.350908 0.706906 29 8 0 3.341615 1.190935 -0.173680 30 8 0 2.931784 -1.438012 1.163916 31 9 0 1.910931 0.580037 -2.050122 32 9 0 1.576259 -2.176170 -0.724967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015363 0.2833016 0.2394957 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1671800379 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0960046486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1196498540 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 142. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2438 744. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 6.61D-07 for 2053 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 142. Iteration 2 A*A^-1 deviation from orthogonality is 7.14D-15 for 1793 611. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 735. Iteration 2 A^-1*A deviation from orthogonality is 4.77D-16 for 2434 740. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405947 A.U. after 5 cycles NFock= 5 Conv=0.95D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002350 0.000003925 0.000000704 2 6 -0.000007537 0.000002966 0.000001840 3 1 -0.000007350 0.000002348 0.000001396 4 1 -0.000006755 0.000006645 0.000002566 5 1 -0.000009080 0.000004454 0.000002446 6 6 -0.000001194 0.000008317 0.000001470 7 1 -0.000000832 0.000010125 0.000002099 8 1 0.000001435 0.000007588 0.000001395 9 1 -0.000003249 0.000008488 0.000002117 10 6 -0.000001843 -0.000000763 -0.000000347 11 1 0.000000215 -0.000000921 -0.000000370 12 1 -0.000003976 -0.000002530 0.000002074 13 1 -0.000004031 0.000000960 0.000000531 14 6 0.000000935 0.000002676 0.000001140 15 1 0.000000549 0.000001476 -0.000001004 16 1 0.000001030 0.000005702 0.000000936 17 6 0.000004625 0.000002452 -0.000001197 18 1 0.000006325 0.000005357 0.000000005 19 1 0.000005916 0.000000438 0.000000014 20 6 0.000007879 0.000001531 -0.000000850 21 1 0.000006852 -0.000001192 -0.000001453 22 1 0.000010743 0.000001097 -0.000001681 23 1 0.000007961 0.000003627 -0.000000657 24 7 0.000000073 -0.000006747 -0.000001419 25 8 0.000005709 -0.000005982 -0.000002627 26 8 -0.000004553 -0.000004038 0.000000292 27 16 0.000002765 -0.000008924 -0.000001693 28 16 -0.000003522 -0.000007210 0.000000000 29 8 0.000003551 -0.000012438 -0.000002740 30 8 -0.000003737 -0.000010931 -0.000001741 31 9 0.000000314 -0.000009916 -0.000001936 32 9 -0.000006867 -0.000008578 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012438 RMS 0.000004652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001643 RMS 0.000000213 Search for a local minimum. Step number 59 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 1.77D-08 DEPred=-1.09D-10 R=-1.63D+02 Trust test=-1.63D+02 RLast= 6.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00045 0.00050 0.00118 0.00146 Eigenvalues --- 0.00165 0.00246 0.00337 0.00413 0.00426 Eigenvalues --- 0.00560 0.00982 0.01137 0.01754 0.02063 Eigenvalues --- 0.02623 0.02830 0.03621 0.03749 0.04186 Eigenvalues --- 0.04499 0.04776 0.05139 0.05261 0.05476 Eigenvalues --- 0.05509 0.05590 0.05674 0.06051 0.06145 Eigenvalues --- 0.06327 0.06514 0.06769 0.07279 0.07833 Eigenvalues --- 0.08279 0.08706 0.09328 0.10522 0.10659 Eigenvalues --- 0.10923 0.11266 0.11396 0.12501 0.12582 Eigenvalues --- 0.13254 0.13875 0.14123 0.15452 0.15791 Eigenvalues --- 0.15971 0.16041 0.16059 0.16198 0.16413 Eigenvalues --- 0.16786 0.18218 0.19045 0.20838 0.23759 Eigenvalues --- 0.24759 0.24933 0.25225 0.25861 0.29440 Eigenvalues --- 0.29572 0.29823 0.32477 0.33805 0.34083 Eigenvalues --- 0.34272 0.34373 0.34542 0.34621 0.34650 Eigenvalues --- 0.34677 0.34690 0.34704 0.34723 0.34788 Eigenvalues --- 0.34987 0.35392 0.37200 0.39841 0.43772 Eigenvalues --- 0.47812 0.81270 0.91141 0.98638 1.00887 Eigenvalue 1 is 7.29D-05 Eigenvector: D45 D42 D43 D44 D41 1 0.48732 -0.47929 -0.47694 -0.47672 0.11231 D39 D38 D37 D40 R20 1 -0.08297 -0.08294 -0.08239 0.07663 0.04506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-2.91558087D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.90307 -1.04292 -0.13004 0.40843 -0.13854 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82776 0.00000 -0.00003 -0.00001 -0.00004 4.82772 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12133 0.00000 0.00002 -0.00002 0.00000 5.12134 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57926 0.00000 -0.00002 0.00000 -0.00002 4.57925 R20 4.85674 0.00000 0.00005 0.00000 0.00005 4.85679 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78994 0.00000 0.00010 -0.00003 0.00007 4.79001 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00001 0.00000 0.00000 3.11820 R34 2.73621 0.00000 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0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A21 1.91930 0.00000 -0.00001 0.00000 -0.00002 1.91928 A22 1.88958 0.00000 0.00001 0.00000 0.00001 1.88959 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90819 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98021 0.00000 0.00004 0.00001 0.00005 2.98026 A27 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A28 1.84717 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99879 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87652 0.00000 0.00000 0.00000 0.00000 1.87652 A31 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24722 0.00000 0.00003 0.00000 0.00002 2.24724 A34 2.63891 0.00000 -0.00002 0.00000 -0.00002 2.63889 A35 1.02604 0.00000 0.00000 0.00000 0.00000 1.02604 A36 1.91342 0.00000 0.00000 0.00000 0.00000 1.91342 A37 1.92171 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.88753 D26 1.22810 0.00000 -0.00001 0.00000 -0.00001 1.22808 D27 -2.97128 0.00000 -0.00001 0.00000 -0.00002 -2.97129 D28 0.97071 0.00000 0.00001 0.00000 0.00000 0.97071 D29 -1.02220 0.00000 0.00000 0.00000 0.00000 -1.02220 D30 3.11497 0.00000 0.00001 0.00000 0.00000 3.11497 D31 3.05341 0.00000 0.00001 0.00000 0.00001 3.05341 D32 1.06050 0.00000 0.00000 0.00000 0.00000 1.06050 D33 -1.08552 0.00000 0.00001 0.00000 0.00001 -1.08551 D34 -1.13075 0.00000 0.00001 0.00000 0.00002 -1.13073 D35 -3.12365 0.00000 0.00001 0.00000 0.00001 -3.12364 D36 1.01351 0.00000 0.00002 0.00000 0.00001 1.01353 D37 0.49363 0.00000 0.00006 0.00000 0.00006 0.49369 D38 -1.59989 0.00000 0.00006 0.00000 0.00006 -1.59983 D39 2.58640 0.00000 0.00006 0.00000 0.00006 2.58646 D40 0.04179 0.00000 -0.00006 0.00000 -0.00006 0.04173 D41 -1.39431 0.00000 -0.00004 0.00000 -0.00005 -1.39436 D42 -0.11764 0.00000 0.00007 0.00003 0.00010 -0.11754 D43 2.00290 0.00000 0.00007 0.00003 0.00009 2.00299 D44 -2.19005 0.00000 0.00007 0.00003 0.00010 -2.18996 D45 -0.75298 0.00000 -0.00005 -0.00003 -0.00008 -0.75306 D46 1.23120 0.00000 -0.00001 0.00000 -0.00001 1.23119 D47 -0.42048 0.00000 -0.00003 0.00000 -0.00003 -0.42051 D48 -3.07919 0.00000 0.00000 0.00000 -0.00001 -3.07920 D49 1.55231 0.00000 -0.00003 0.00000 -0.00002 1.55229 D50 -0.95262 0.00000 -0.00001 0.00000 -0.00001 -0.95263 D51 -2.60430 0.00000 -0.00003 0.00000 -0.00002 -2.60433 D52 1.18397 0.00000 0.00000 0.00000 0.00000 1.18397 D53 -0.87068 0.00000 0.00000 0.00000 0.00000 -0.87068 D54 -2.97404 0.00000 0.00000 0.00000 0.00000 -2.97404 D55 -2.99756 0.00000 0.00000 0.00000 0.00000 -2.99756 D56 1.23098 0.00000 0.00000 0.00000 0.00000 1.23098 D57 -0.87238 0.00000 0.00000 0.00000 0.00000 -0.87238 D58 -0.90989 0.00000 0.00000 0.00000 0.00000 -0.90989 D59 -2.96454 0.00000 0.00000 0.00000 0.00000 -2.96454 D60 1.21528 0.00000 0.00000 0.00000 0.00000 1.21528 D61 0.72018 0.00000 0.00001 0.00001 0.00003 0.72020 D62 -2.58070 0.00000 0.00001 0.00000 0.00001 -2.58069 D63 -3.01758 0.00000 -0.00001 0.00001 0.00000 -3.01758 D64 -0.03527 0.00000 -0.00001 0.00000 -0.00001 -0.03528 D65 -0.08800 0.00000 0.00004 0.00000 0.00004 -0.08796 D66 2.03981 0.00000 0.00005 0.00000 0.00005 2.03985 D67 -2.08915 0.00000 0.00000 0.00000 0.00000 -2.08915 D68 0.03865 0.00000 0.00001 0.00000 0.00001 0.03866 D69 -1.55370 0.00000 0.00003 0.00000 0.00002 -1.55368 D70 2.64892 0.00000 0.00003 -0.00001 0.00002 2.64895 D71 0.57295 0.00000 0.00003 -0.00001 0.00002 0.57298 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02680 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06901 0.00000 0.00000 0.00000 0.00000 -1.06902 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01818 D80 3.11640 0.00000 0.00000 0.00000 0.00000 3.11639 D81 1.25537 0.00000 -0.00001 -0.00002 -0.00002 1.25535 D82 -0.06735 0.00000 0.00000 -0.00003 -0.00002 -0.06737 D83 2.35777 0.00000 0.00001 -0.00003 -0.00002 2.35774 D84 -1.97156 0.00000 0.00000 -0.00003 -0.00002 -1.97159 D85 -3.01830 0.00000 0.00000 -0.00001 -0.00001 -3.01831 D86 -0.59318 0.00000 0.00001 -0.00002 -0.00001 -0.59319 D87 1.36067 0.00000 0.00000 -0.00002 -0.00001 1.36066 D88 0.05618 0.00000 0.00001 0.00000 0.00001 0.05619 D89 -2.36620 0.00000 0.00001 0.00000 0.00001 -2.36619 D90 1.95683 0.00000 0.00001 0.00000 0.00001 1.95684 D91 3.06864 0.00000 0.00001 -0.00001 0.00000 3.06864 D92 0.64626 0.00000 0.00001 -0.00001 0.00000 0.64626 D93 -1.31390 0.00000 0.00001 -0.00001 0.00000 -1.31390 D94 -0.25289 0.00000 -0.00001 0.00003 0.00001 -0.25288 D95 -2.64667 0.00000 -0.00002 0.00003 0.00001 -2.64666 D96 1.62690 0.00000 -0.00002 0.00003 0.00001 1.62691 D97 1.10373 0.00000 -0.00001 0.00000 -0.00001 1.10371 D98 -2.78554 0.00000 -0.00001 0.00000 -0.00001 -2.78556 D99 -0.77914 0.00000 -0.00001 0.00000 -0.00001 -0.77915 D100 -0.05275 0.00000 -0.00001 0.00000 -0.00001 -0.05276 D101 2.34117 0.00000 -0.00001 0.00000 -0.00001 2.34116 D102 -1.93561 0.00000 -0.00001 0.00000 -0.00001 -1.93562 D103 -0.58571 0.00000 -0.00002 0.00000 -0.00002 -0.58573 D104 1.36472 0.00000 -0.00001 0.00000 -0.00002 1.36470 D105 -2.71388 0.00000 -0.00002 0.00000 -0.00002 -2.71389 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.268781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160879 -0.597222 -0.028736 2 6 0 0.105592 -2.343484 0.412477 3 1 0 1.084787 -2.646744 0.788597 4 1 0 -0.646089 -2.503271 1.187770 5 1 0 -0.148535 -2.934671 -0.469421 6 6 0 -1.470710 -0.073142 -0.593021 7 1 0 -2.179251 -0.122392 0.235740 8 1 0 -1.419880 0.951244 -0.966025 9 1 0 -1.805740 -0.731136 -1.397040 10 6 0 1.327242 -0.380192 -1.389169 11 1 0 1.497118 0.680385 -1.575355 12 1 0 2.269775 -0.868042 -1.151667 13 1 0 0.898809 -0.837449 -2.283567 14 6 0 0.627322 0.360783 1.436685 15 1 0 1.572112 -0.054812 1.788604 16 1 0 -0.132471 0.138717 2.193094 17 6 0 0.749958 1.870288 1.197617 18 1 0 -0.238317 2.290855 0.988540 19 1 0 1.374403 2.062209 0.322955 20 6 0 1.369907 2.567576 2.406798 21 1 0 2.370315 2.175393 2.609422 22 1 0 1.461557 3.642589 2.229922 23 1 0 0.762702 2.424105 3.306150 24 7 0 3.767564 0.096645 0.774152 25 8 0 3.852603 2.397600 -0.090643 26 8 0 3.256074 -1.988545 1.962859 27 16 0 4.652999 1.200693 0.037738 28 16 0 4.325487 -1.315400 1.256148 29 8 0 6.042509 1.290262 0.437190 30 8 0 5.675333 -1.342671 1.779320 31 9 0 4.730257 0.606526 -1.499714 32 9 0 4.443837 -2.150555 -0.165146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392108 1.091905 0.000000 4 H 2.400855 1.091620 1.782093 0.000000 5 H 2.398667 1.091708 1.785104 1.783240 0.000000 6 C 1.804207 2.941123 3.881091 3.123579 3.154643 7 H 2.402419 3.191393 4.163166 2.987562 3.539770 8 H 2.403135 3.883627 4.722031 4.143821 4.118648 9 H 2.399538 3.086617 4.098989 3.341630 2.909015 10 C 1.805071 2.931359 3.152571 3.878416 3.090180 11 H 2.410362 3.877061 4.102203 4.729044 4.123092 12 H 2.404529 3.050764 2.886625 4.080343 3.253404 13 H 2.384641 3.188414 3.570200 4.148716 2.964185 14 C 1.811850 2.938412 3.110387 3.144254 3.885255 15 H 2.364003 3.046707 2.820569 3.358030 4.043870 16 H 2.358853 3.064081 3.348600 2.873078 4.066319 17 C 2.817723 4.334458 4.547855 4.590976 5.164681 18 H 3.087912 4.682651 5.115708 4.815560 5.425848 19 H 2.944299 4.585632 4.740774 5.066941 5.283559 20 C 4.172472 5.449250 5.467084 5.591401 6.391637 21 H 4.419149 5.511423 5.312343 5.745405 6.475850 22 H 4.976876 6.401157 6.463364 6.580261 7.289663 23 H 4.540052 5.615607 5.670566 5.545382 6.618290 24 N 3.759555 4.415323 3.837145 5.139161 5.105994 25 O 4.754115 6.063917 5.820590 6.774297 6.677251 26 O 3.934776 3.529194 2.554722 4.011556 4.289814 27 S 4.839014 5.777589 5.300821 6.566754 6.357136 28 S 4.417088 4.424506 3.534574 5.111974 5.061274 29 O 6.194615 6.960726 6.340545 7.726034 7.549903 30 O 5.850979 5.821675 4.873935 6.454246 6.442727 31 F 4.948939 5.809179 5.395330 6.767459 6.115896 32 F 4.557979 4.380780 3.526903 5.278459 4.668758 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782148 1.779062 0.000000 10 C 2.925178 3.873278 3.081956 3.152586 0.000000 11 H 3.215710 4.176147 2.992245 3.596257 1.090113 12 H 3.864606 4.719610 4.117987 4.085189 1.087554 13 H 3.009440 4.041369 3.211177 2.848125 1.092056 14 C 2.951227 3.090724 3.211339 3.891282 3.004061 15 H 3.864096 4.060625 4.189528 4.692081 3.203759 16 H 3.098097 2.844068 3.506801 4.055310 3.902900 17 C 3.451764 3.671000 3.199092 4.475628 3.476979 18 H 3.099777 3.187114 2.647825 4.156951 3.903712 19 H 3.673337 4.172354 3.271655 4.568858 2.983105 20 C 4.903205 4.954386 4.665982 5.952766 4.806301 21 H 5.483159 5.622520 5.352378 6.476040 4.858781 22 H 5.511248 5.604223 5.075441 6.554354 5.412821 23 H 5.140809 4.956526 5.018413 6.218717 5.498073 24 N 5.416411 5.975154 5.537882 6.038296 3.295831 25 O 5.890213 6.545238 5.536905 6.596401 3.972373 26 O 5.704717 6.000686 6.251822 6.204190 4.188471 27 S 6.286520 6.961997 6.160327 6.892450 3.949167 28 S 6.209552 6.691495 6.563914 6.706170 4.106311 29 O 7.705107 8.344670 7.600737 8.309360 5.325388 30 O 7.635813 8.097296 7.946132 8.150441 5.465490 31 F 6.303653 7.161314 6.182867 6.672266 3.544904 32 F 6.283358 6.938259 6.681747 6.526065 3.787556 11 12 13 14 15 11 H 0.000000 12 H 1.781610 0.000000 13 H 1.778583 1.778111 0.000000 14 C 3.151361 3.302610 3.917875 0.000000 15 H 3.444177 3.129420 4.201003 1.090501 0.000000 16 H 4.141276 4.239313 4.696480 1.094875 1.762574 17 C 3.108615 3.915027 4.412781 1.533232 2.175135 18 H 3.489829 4.566141 4.667550 2.162254 3.069187 19 H 2.351186 3.400378 3.927869 2.166420 2.582439 20 C 4.408539 5.027516 5.815123 2.522398 2.701846 21 H 4.528784 4.839256 5.931601 2.775995 2.506928 22 H 4.822452 5.695099 6.384278 3.477847 3.725286 23 H 5.235362 5.742964 6.473113 2.787566 3.017138 24 N 3.319015 2.623504 4.295571 3.220224 2.423234 25 O 3.271315 3.780944 4.898914 4.108989 3.840121 26 O 4.768236 3.453779 4.991378 3.564624 2.570101 27 S 3.582230 3.372552 4.861730 4.343798 3.759480 28 S 4.472162 3.197445 4.949761 4.064309 3.074682 29 O 5.008280 4.627772 6.195750 5.584548 4.860041 30 O 5.727484 4.518162 6.291063 5.338686 4.300592 31 F 3.234867 2.889543 4.168871 5.051426 4.606982 32 F 4.322737 2.710094 4.333494 4.841329 4.056609 16 17 18 19 20 16 H 0.000000 17 C 2.183573 0.000000 18 H 2.468573 1.094201 0.000000 19 H 3.076996 1.091695 1.759587 0.000000 20 C 2.863942 1.527307 2.162039 2.144253 0.000000 21 H 3.253508 2.170678 3.073361 2.496515 1.093472 22 H 3.849597 2.170962 2.501556 2.478250 1.093314 23 H 2.695038 2.180089 2.528064 3.066692 1.094585 24 N 4.150354 3.525774 4.572483 3.129575 3.810485 25 O 5.118478 3.400599 4.232216 2.534763 3.525603 26 O 4.007554 4.664420 5.610110 4.758002 4.951056 27 S 5.354818 4.126428 5.100730 3.401875 4.273115 28 S 4.781810 4.789201 5.822799 4.581265 5.013677 29 O 6.522241 5.378269 6.383882 4.732882 5.229159 30 O 6.008019 5.909383 6.985635 5.675580 5.849825 31 F 6.123871 4.971466 5.806470 4.086917 5.513484 32 F 5.634239 5.627526 6.555888 5.235174 6.190695 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105111 4.473327 4.566977 0.000000 25 O 3.088188 3.556981 4.591992 2.459572 0.000000 26 O 4.305926 5.916189 5.243359 2.454112 4.879650 27 S 3.574108 4.577535 5.226248 1.595376 1.445580 28 S 4.223705 5.807925 5.556964 1.592943 3.977918 29 O 4.357414 5.452747 6.114973 2.591070 2.510079 30 O 4.897855 6.543070 6.376029 2.592600 4.561659 31 F 4.991560 5.814831 6.491642 2.521353 2.442070 32 F 5.541800 6.941963 6.821155 2.527752 4.587028 26 27 28 29 30 26 O 0.000000 27 S 3.978535 0.000000 28 S 1.447829 2.814696 0.000000 29 O 4.565355 1.448559 3.226195 0.000000 30 O 2.510707 3.247611 1.447942 2.977997 0.000000 31 F 4.571326 1.650079 3.384141 2.437437 3.929961 32 F 2.442423 3.363893 1.652745 3.841586 2.439305 31 32 31 F 0.000000 32 F 3.076459 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627967 -0.451939 -0.369303 2 6 0 -2.733476 -2.198777 0.060324 3 1 0 -1.750592 -2.545156 0.386234 4 1 0 -3.452973 -2.335581 0.869795 5 1 0 -3.053657 -2.770483 -0.812868 6 6 0 -4.261936 0.143357 -0.849853 7 1 0 -4.931284 0.114721 0.011805 8 1 0 -4.187165 1.168458 -1.216813 9 1 0 -4.661855 -0.492584 -1.641870 10 6 0 -1.520368 -0.268998 -1.782822 11 1 0 -1.316334 0.785602 -1.968664 12 1 0 -0.588289 -0.796957 -1.595042 13 1 0 -2.009622 -0.699703 -2.659013 14 6 0 -2.052850 0.471925 1.079324 15 1 0 -1.110066 0.014942 1.381842 16 1 0 -2.783900 0.273411 1.869836 17 6 0 -1.880116 1.977496 0.846479 18 1 0 -2.859235 2.439806 0.688773 19 1 0 -1.291057 2.152539 -0.055834 20 6 0 -1.174781 2.637168 2.029696 21 1 0 -0.182699 2.202789 2.180593 22 1 0 -1.047780 3.709269 1.857051 23 1 0 -1.743465 2.509591 2.956216 24 7 0 1.038500 0.087259 0.263585 25 8 0 1.176079 2.391265 -0.586192 26 8 0 0.499711 -1.987071 1.459213 27 16 0 1.932024 1.161699 -0.506101 28 16 0 1.560624 -1.350907 0.706906 29 8 0 3.341614 1.190949 -0.173649 30 8 0 2.931785 -1.438004 1.163929 31 9 0 1.910966 0.580029 -2.050114 32 9 0 1.576284 -2.176162 -0.724972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015366 0.2833005 0.2394940 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1653953533 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0942200826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1178654025 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2438. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1145 303. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-07 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 1.14D-14 for 452. Iteration 2 A*A^-1 deviation from orthogonality is 7.55D-15 for 2311 751. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 294. Iteration 2 A^-1*A deviation from orthogonality is 4.38D-16 for 2162 583. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405947 A.U. after 5 cycles NFock= 5 Conv=0.59D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002172 0.000003876 0.000000996 2 6 -0.000007517 0.000003359 0.000001849 3 1 -0.000007407 0.000002085 0.000001569 4 1 -0.000006814 0.000006586 0.000002510 5 1 -0.000009073 0.000004385 0.000002444 6 6 -0.000001169 0.000008196 0.000001386 7 1 -0.000000823 0.000010279 0.000002087 8 1 0.000001563 0.000007659 0.000001292 9 1 -0.000003312 0.000008572 0.000002154 10 6 -0.000002345 -0.000001151 0.000000045 11 1 0.000000395 -0.000000706 -0.000000297 12 1 -0.000003438 -0.000002155 0.000000976 13 1 -0.000004167 0.000000778 0.000000721 14 6 0.000000564 0.000002377 0.000001062 15 1 0.000000454 0.000001417 -0.000000992 16 1 0.000001049 0.000005560 0.000000924 17 6 0.000004693 0.000002922 -0.000000844 18 1 0.000006369 0.000005306 -0.000000025 19 1 0.000006113 0.000000393 -0.000000341 20 6 0.000007897 0.000001509 -0.000000955 21 1 0.000006833 -0.000001220 -0.000001429 22 1 0.000010742 0.000001118 -0.000001602 23 1 0.000007909 0.000003582 -0.000000680 24 7 0.000000448 -0.000007174 -0.000001028 25 8 0.000005604 -0.000006556 -0.000002291 26 8 -0.000004619 -0.000003716 -0.000000075 27 16 0.000003241 -0.000009029 -0.000002646 28 16 -0.000003878 -0.000006986 -0.000000257 29 8 0.000003071 -0.000012331 -0.000002955 30 8 -0.000003442 -0.000010979 -0.000001669 31 9 0.000000181 -0.000009472 -0.000001088 32 9 -0.000006952 -0.000008484 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012331 RMS 0.000004647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000853 RMS 0.000000153 Search for a local minimum. Step number 60 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 5.80D-09 DEPred=-9.27D-11 R=-6.26D+01 Trust test=-6.26D+01 RLast= 3.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00044 0.00049 0.00122 0.00137 Eigenvalues --- 0.00162 0.00242 0.00345 0.00417 0.00433 Eigenvalues --- 0.00558 0.00868 0.01130 0.01615 0.02012 Eigenvalues --- 0.02286 0.02863 0.03622 0.03737 0.04177 Eigenvalues --- 0.04500 0.04867 0.05199 0.05281 0.05432 Eigenvalues --- 0.05507 0.05605 0.05660 0.05856 0.06128 Eigenvalues --- 0.06233 0.06449 0.06779 0.07449 0.07718 Eigenvalues --- 0.08368 0.08776 0.09315 0.10282 0.10581 Eigenvalues --- 0.10897 0.11093 0.11398 0.11974 0.12490 Eigenvalues --- 0.13264 0.13875 0.14119 0.15444 0.15773 Eigenvalues --- 0.15969 0.16042 0.16059 0.16198 0.16408 Eigenvalues --- 0.16782 0.18257 0.19033 0.20664 0.23789 Eigenvalues --- 0.24676 0.24899 0.25188 0.25776 0.29473 Eigenvalues --- 0.29624 0.29816 0.32441 0.33827 0.34088 Eigenvalues --- 0.34268 0.34373 0.34543 0.34612 0.34652 Eigenvalues --- 0.34678 0.34688 0.34703 0.34722 0.34766 Eigenvalues --- 0.34990 0.35403 0.37124 0.41123 0.43811 Eigenvalues --- 0.47823 0.81300 0.90559 0.98693 1.00758 Eigenvalue 1 is 7.21D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48526 -0.47950 -0.47754 -0.47735 0.11179 D39 D38 D37 D40 R15 1 -0.08531 -0.08501 -0.08449 0.07741 -0.04229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.39445950D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.46247 -0.34012 -0.24372 0.12176 -0.00040 Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82772 0.00000 0.00001 -0.00006 -0.00005 4.82767 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12134 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0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A3 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A4 1.88988 0.00000 0.00001 0.00000 0.00001 1.88988 A5 1.90941 0.00000 0.00000 0.00000 0.00000 1.90942 A6 1.96021 0.00000 -0.00001 0.00000 -0.00001 1.96021 A7 1.90284 0.00000 0.00000 0.00000 -0.00001 1.90283 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91148 0.00000 0.00000 0.00000 0.00000 1.91148 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91412 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.58480 0.00000 0.00000 0.00002 0.00002 2.58482 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 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-0.77917 D100 -0.05276 0.00000 0.00000 -0.00001 -0.00001 -0.05277 D101 2.34116 0.00000 0.00000 -0.00001 -0.00001 2.34115 D102 -1.93562 0.00000 0.00000 -0.00001 -0.00001 -1.93563 D103 -0.58573 0.00000 -0.00001 -0.00001 -0.00002 -0.58575 D104 1.36470 0.00000 -0.00001 -0.00002 -0.00002 1.36468 D105 -2.71389 0.00000 -0.00001 -0.00001 -0.00002 -2.71391 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.870976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160873 -0.597221 -0.028735 2 6 0 0.105590 -2.343481 0.412486 3 1 0 1.084795 -2.646736 0.788586 4 1 0 -0.646072 -2.503263 1.187798 5 1 0 -0.148557 -2.934672 -0.469403 6 6 0 -1.470719 -0.073144 -0.593018 7 1 0 -2.179262 -0.122416 0.235741 8 1 0 -1.419897 0.951248 -0.966004 9 1 0 -1.805739 -0.731129 -1.397048 10 6 0 1.327239 -0.380197 -1.389164 11 1 0 1.497117 0.680379 -1.575354 12 1 0 2.269768 -0.868046 -1.151647 13 1 0 0.898815 -0.837459 -2.283564 14 6 0 0.627326 0.360789 1.436681 15 1 0 1.572126 -0.054796 1.788583 16 1 0 -0.132453 0.138719 2.193101 17 6 0 0.749947 1.870295 1.197608 18 1 0 -0.238332 2.290853 0.988532 19 1 0 1.374390 2.062219 0.322946 20 6 0 1.369890 2.567593 2.406787 21 1 0 2.370302 2.175420 2.609412 22 1 0 1.461529 3.642606 2.229908 23 1 0 0.762687 2.424119 3.306140 24 7 0 3.767577 0.096631 0.774154 25 8 0 3.852625 2.397603 -0.090598 26 8 0 3.256078 -1.988581 1.962819 27 16 0 4.653017 1.200690 0.037760 28 16 0 4.325496 -1.315424 1.256128 29 8 0 6.042528 1.290247 0.437212 30 8 0 5.675338 -1.342704 1.779311 31 9 0 4.730270 0.606550 -1.499702 32 9 0 4.443858 -2.150551 -0.165181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801987 0.000000 3 H 2.392104 1.091905 0.000000 4 H 2.400856 1.091620 1.782093 0.000000 5 H 2.398669 1.091707 1.785105 1.783241 0.000000 6 C 1.804207 2.941124 3.881089 3.123591 3.154636 7 H 2.402418 3.191381 4.163159 2.987560 3.539742 8 H 2.403136 3.883630 4.722029 4.143828 4.118651 9 H 2.399536 3.086628 4.098992 3.341663 2.909017 10 C 1.805070 2.931357 3.152551 3.878414 3.090190 11 H 2.410362 3.877058 4.102185 4.729043 4.123101 12 H 2.404521 3.050752 2.886590 4.080326 3.253413 13 H 2.384645 3.188415 3.570179 4.148727 2.964198 14 C 1.811851 2.938411 3.110388 3.144246 3.885256 15 H 2.364002 3.046711 2.820575 3.358026 4.043876 16 H 2.358856 3.064077 3.348599 2.873066 4.066315 17 C 2.817722 4.334457 4.547857 4.590967 5.164682 18 H 3.087906 4.682644 5.115704 4.815548 5.425840 19 H 2.944304 4.585637 4.740775 5.066938 5.283569 20 C 4.172474 5.449251 5.467091 5.591388 6.391640 21 H 4.419155 5.511431 5.312356 5.745396 6.475862 22 H 4.976876 6.401158 6.463371 6.580249 7.289666 23 H 4.540051 5.615604 5.670573 5.545364 6.618287 24 N 3.759571 4.415325 3.837134 5.139149 5.106010 25 O 4.754139 6.063929 5.820585 6.774294 6.677283 26 O 3.934776 3.529173 2.554694 4.011525 4.289793 27 S 4.839035 5.777599 5.300815 6.566749 6.357164 28 S 4.417101 4.424505 3.534563 5.111959 5.061282 29 O 6.194636 6.960734 6.340538 7.726025 7.549928 30 O 5.850991 5.821671 4.873922 6.454224 6.442734 31 F 4.948960 5.809200 5.395334 6.767470 6.115940 32 F 4.558006 4.380809 3.526922 5.278479 4.668797 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782148 1.779063 0.000000 10 C 2.925184 3.873282 3.081975 3.152581 0.000000 11 H 3.215717 4.176159 2.992266 3.596249 1.090113 12 H 3.864606 4.719606 4.118000 4.085184 1.087553 13 H 3.009455 4.041379 3.211209 2.848128 1.092056 14 C 2.951232 3.090741 3.211333 3.891287 3.004054 15 H 3.864100 4.060641 4.189520 4.692083 3.203737 16 H 3.098113 2.844095 3.506802 4.055329 3.902897 17 C 3.451761 3.671014 3.199076 4.475620 3.476978 18 H 3.099768 3.187126 2.647801 4.156938 3.903711 19 H 3.673338 4.172371 3.271650 4.568851 2.983110 20 C 4.903201 4.954399 4.665962 5.952760 4.806302 21 H 5.483160 5.622534 5.352364 6.476038 4.858783 22 H 5.511242 5.604235 5.075419 6.554342 5.412824 23 H 5.140803 4.956536 5.018389 6.218712 5.498071 24 N 5.416431 5.975179 5.537907 6.038308 3.295840 25 O 5.890247 6.545277 5.536946 6.596428 3.972408 26 O 5.704718 6.000690 6.251827 6.204183 4.188449 27 S 6.286547 6.962028 6.160361 6.892469 3.949192 28 S 6.209566 6.691512 6.563933 6.706176 4.106308 29 O 7.705134 8.344701 7.600771 8.309378 5.325409 30 O 7.635827 8.097311 7.946152 8.150447 5.465493 31 F 6.303676 7.161339 6.182896 6.672281 3.544927 32 F 6.283381 6.938284 6.681774 6.526080 3.787559 11 12 13 14 15 11 H 0.000000 12 H 1.781611 0.000000 13 H 1.778583 1.778112 0.000000 14 C 3.151354 3.302589 3.917873 0.000000 15 H 3.444152 3.129382 4.200987 1.090502 0.000000 16 H 4.141274 4.239290 4.696485 1.094875 1.762576 17 C 3.108615 3.915019 4.412783 1.533232 2.175134 18 H 3.489831 4.566134 4.667553 2.162255 3.069187 19 H 2.351189 3.400380 3.927875 2.166420 2.582430 20 C 4.408539 5.027510 5.815126 2.522398 2.701851 21 H 4.528782 4.839252 5.931604 2.775995 2.506932 22 H 4.822455 5.695098 6.384282 3.477847 3.725289 23 H 5.235361 5.742953 6.473114 2.787567 3.017149 24 N 3.319027 2.623498 4.295574 3.220232 2.423221 25 O 3.271357 3.780969 4.898951 4.108983 3.840085 26 O 4.768224 3.453737 4.991346 3.564645 2.570131 27 S 3.582257 3.372571 4.861751 4.343800 3.759456 28 S 4.472163 3.197428 4.949749 4.064327 3.074693 29 O 5.008305 4.627788 6.195767 5.584554 4.860024 30 O 5.727492 4.518154 6.291056 5.338699 4.300597 31 F 3.234880 2.889575 4.168890 5.051425 4.606959 32 F 4.322734 2.710092 4.333484 4.841354 4.056627 16 17 18 19 20 16 H 0.000000 17 C 2.183573 0.000000 18 H 2.468578 1.094201 0.000000 19 H 3.076997 1.091695 1.759588 0.000000 20 C 2.863935 1.527308 2.162039 2.144252 0.000000 21 H 3.253497 2.170678 3.073361 2.496514 1.093472 22 H 3.849591 2.170962 2.501555 2.478249 1.093314 23 H 2.695029 2.180089 2.528064 3.066692 1.094585 24 N 4.150351 3.525804 4.572513 3.129612 3.810518 25 O 5.118465 3.400609 4.232239 2.534788 3.525593 26 O 4.007564 4.664458 5.610141 4.758037 4.951114 27 S 5.354810 4.126448 5.100756 3.401905 4.273129 28 S 4.781815 4.789236 5.822831 4.581302 5.013725 29 O 6.522235 5.378297 6.383915 4.732918 5.229186 30 O 6.008017 5.909418 6.985668 5.675619 5.849875 31 F 6.123866 4.971470 5.806478 4.086924 5.513484 32 F 5.634259 5.627556 6.555915 5.235202 6.190734 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105143 4.473367 4.567002 0.000000 25 O 3.088155 3.556982 4.591976 2.459573 0.000000 26 O 4.305994 5.916249 5.243417 2.454112 4.879651 27 S 3.574112 4.577560 5.226255 1.595376 1.445580 28 S 4.223760 5.807978 5.557008 1.592944 3.977919 29 O 4.357434 5.452789 6.114993 2.591071 2.510079 30 O 4.897911 6.543129 6.376072 2.592600 4.561659 31 F 4.991555 5.814834 6.491640 2.521353 2.442070 32 F 5.541843 6.942003 6.821194 2.527753 4.587028 26 27 28 29 30 26 O 0.000000 27 S 3.978535 0.000000 28 S 1.447829 2.814697 0.000000 29 O 4.565358 1.448559 3.226196 0.000000 30 O 2.510707 3.247614 1.447942 2.978001 0.000000 31 F 4.571324 1.650080 3.384143 2.437437 3.929971 32 F 2.442425 3.363889 1.652745 3.841577 2.439305 31 32 31 F 0.000000 32 F 3.076457 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627976 -0.451950 -0.369298 2 6 0 -2.733471 -2.198783 0.060356 3 1 0 -1.750577 -2.545149 0.386250 4 1 0 -3.452949 -2.335577 0.869846 5 1 0 -3.053668 -2.770503 -0.812820 6 6 0 -4.261950 0.143328 -0.849854 7 1 0 -4.931302 0.114677 0.011800 8 1 0 -4.187190 1.168432 -1.216807 9 1 0 -4.661855 -0.492614 -1.641876 10 6 0 -1.520372 -0.269026 -1.782816 11 1 0 -1.316342 0.785571 -1.968673 12 1 0 -0.588294 -0.796978 -1.595013 13 1 0 -2.009615 -0.699748 -2.659004 14 6 0 -2.052854 0.471938 1.079312 15 1 0 -1.110058 0.014972 1.381820 16 1 0 -2.783890 0.273424 1.869837 17 6 0 -1.880143 1.977509 0.846447 18 1 0 -2.859269 2.439802 0.688735 19 1 0 -1.291085 2.152547 -0.055867 20 6 0 -1.174818 2.637206 2.029656 21 1 0 -0.182730 2.202845 2.180559 22 1 0 -1.047833 3.709307 1.856996 23 1 0 -1.743501 2.509634 2.956177 24 7 0 1.038506 0.087257 0.263587 25 8 0 1.176087 2.391271 -0.586174 26 8 0 0.499714 -1.987083 1.459196 27 16 0 1.932032 1.161704 -0.506090 28 16 0 1.560633 -1.350910 0.706903 29 8 0 3.341622 1.190952 -0.173638 30 8 0 2.931789 -1.438005 1.163939 31 9 0 1.910975 0.580043 -2.050107 32 9 0 1.576311 -2.176155 -0.724981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015362 0.2832995 0.2394920 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1631597553 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0919846719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1156300914 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 2437 242. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-07 for 2053 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 131. Iteration 2 A*A^-1 deviation from orthogonality is 8.77D-15 for 1194 290. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 127. Iteration 2 A^-1*A deviation from orthogonality is 6.36D-16 for 2432 436. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405946 A.U. after 5 cycles NFock= 5 Conv=0.48D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002157 0.000003789 0.000001182 2 6 -0.000007298 0.000003888 0.000001935 3 1 -0.000007562 0.000001721 0.000001631 4 1 -0.000006914 0.000006514 0.000002436 5 1 -0.000009063 0.000004320 0.000002406 6 6 -0.000001117 0.000008032 0.000001492 7 1 -0.000000827 0.000010391 0.000002063 8 1 0.000001640 0.000007717 0.000001202 9 1 -0.000003365 0.000008646 0.000002158 10 6 -0.000002615 -0.000001101 0.000000140 11 1 0.000000616 -0.000000547 -0.000000208 12 1 -0.000003134 -0.000001967 0.000000362 13 1 -0.000004225 0.000000551 0.000000882 14 6 0.000000574 0.000002471 0.000000810 15 1 0.000000298 0.000001281 -0.000000797 16 1 0.000001016 0.000005474 0.000000924 17 6 0.000004829 0.000003030 -0.000000502 18 1 0.000006367 0.000005278 -0.000000064 19 1 0.000006035 0.000000384 -0.000000578 20 6 0.000007895 0.000001461 -0.000001082 21 1 0.000006834 -0.000001242 -0.000001379 22 1 0.000010742 0.000001129 -0.000001564 23 1 0.000007886 0.000003558 -0.000000686 24 7 0.000000765 -0.000007246 -0.000000792 25 8 0.000005531 -0.000006840 -0.000002221 26 8 -0.000004715 -0.000003737 -0.000000141 27 16 0.000003090 -0.000008902 -0.000003105 28 16 -0.000003996 -0.000006786 -0.000000628 29 8 0.000002871 -0.000012523 -0.000002872 30 8 -0.000003184 -0.000010936 -0.000001581 31 9 0.000000223 -0.000009419 -0.000000875 32 9 -0.000007040 -0.000008390 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012523 RMS 0.000004647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001066 RMS 0.000000149 Search for a local minimum. Step number 61 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 5.40D-09 DEPred=-5.87D-11 R=-9.20D+01 Trust test=-9.20D+01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00007 0.00048 0.00057 0.00118 0.00145 Eigenvalues --- 0.00149 0.00234 0.00338 0.00407 0.00418 Eigenvalues --- 0.00490 0.00738 0.01112 0.01399 0.02060 Eigenvalues --- 0.02251 0.02938 0.03619 0.03726 0.04063 Eigenvalues --- 0.04498 0.04650 0.05211 0.05248 0.05402 Eigenvalues --- 0.05500 0.05596 0.05660 0.05736 0.06109 Eigenvalues --- 0.06186 0.06449 0.06766 0.07359 0.07954 Eigenvalues --- 0.08403 0.08802 0.09291 0.10270 0.10538 Eigenvalues --- 0.10887 0.11117 0.11565 0.11884 0.12563 Eigenvalues --- 0.13238 0.13868 0.14108 0.15442 0.15766 Eigenvalues --- 0.15968 0.16055 0.16060 0.16203 0.16482 Eigenvalues --- 0.16762 0.18233 0.19059 0.20570 0.23959 Eigenvalues --- 0.24669 0.24937 0.25164 0.25800 0.29458 Eigenvalues --- 0.29645 0.29722 0.32491 0.33742 0.34087 Eigenvalues --- 0.34264 0.34373 0.34538 0.34606 0.34654 Eigenvalues --- 0.34678 0.34686 0.34702 0.34724 0.34756 Eigenvalues --- 0.34991 0.35410 0.36990 0.41001 0.44036 Eigenvalues --- 0.47880 0.81023 0.90435 0.98569 1.01030 Eigenvalue 1 is 7.40D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48463 -0.47731 -0.47571 -0.47483 0.11798 D39 D38 D37 D40 D20 1 -0.09051 -0.09011 -0.08990 0.08298 0.04065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.12756295D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.22638 0.38431 -1.08539 0.48485 -0.01015 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82767 0.00000 0.00002 0.00001 0.00003 4.82770 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12133 0.00000 -0.00003 -0.00001 -0.00004 5.12129 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57922 0.00000 -0.00001 0.00001 0.00000 4.57923 R20 4.85684 0.00000 0.00000 0.00000 0.00000 4.85685 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.79006 0.00000 -0.00001 -0.00001 -0.00003 4.79003 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01483 R29 3.01023 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11820 0.00000 0.00000 0.00000 0.00000 3.11820 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A3 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A6 1.96021 0.00000 0.00000 0.00000 0.00000 1.96020 A7 1.90283 0.00000 0.00000 0.00000 -0.00001 1.90283 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91148 0.00000 0.00000 0.00000 0.00000 1.91148 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91412 0.00000 0.00000 0.00000 0.00000 1.91412 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58482 0.00000 0.00000 0.00001 0.00001 2.58482 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A21 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88959 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98030 0.00000 0.00001 0.00000 0.00002 2.98032 A27 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A28 1.84718 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87652 0.00000 0.00000 0.00000 0.00000 1.87652 A31 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24727 0.00000 0.00001 0.00000 0.00001 2.24728 A34 2.63887 0.00000 0.00000 0.00000 0.00001 2.63888 A35 1.02603 0.00000 0.00000 0.00000 0.00000 1.02603 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87126 0.00000 0.00000 0.00000 0.00000 1.87126 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A42 2.36486 0.00000 0.00001 0.00001 0.00002 2.36488 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40284 0.00000 0.00000 0.00000 0.00000 2.40284 A50 1.70648 0.00000 0.00000 0.00000 0.00000 1.70648 A51 2.16364 0.00000 0.00000 0.00000 0.00000 2.16364 A52 2.00126 0.00000 0.00000 0.00000 0.00000 2.00126 A53 1.16561 0.00000 0.00000 -0.00001 -0.00001 1.16560 A54 2.12141 0.00000 0.00000 0.00000 0.00000 2.12141 A55 1.67201 0.00000 0.00000 0.00000 0.00000 1.67201 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77918 0.00000 0.00000 0.00000 0.00000 1.77918 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80728 0.00000 0.00000 0.00000 0.00000 1.80728 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78524 0.00000 0.00000 0.00000 0.00000 1.78524 A65 2.09840 0.00000 0.00000 0.00000 0.00000 2.09840 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81081 A67 1.80745 0.00000 0.00000 0.00000 0.00000 1.80745 A68 1.58725 0.00000 0.00000 0.00000 0.00000 1.58725 D1 -3.10489 0.00000 -0.00001 0.00000 0.00000 -3.10490 D2 -1.01443 0.00000 -0.00001 0.00000 -0.00001 -1.01444 D3 1.08389 0.00000 -0.00001 0.00000 0.00000 1.08389 D4 1.11880 0.00000 -0.00001 0.00000 -0.00001 1.11879 D5 -3.07393 0.00000 -0.00001 0.00000 -0.00001 -3.07394 D6 -0.97560 0.00000 -0.00001 0.00000 -0.00001 -0.97561 D7 -1.02096 0.00000 0.00000 0.00000 0.00000 -1.02096 D8 1.06950 0.00000 -0.00001 0.00000 -0.00001 1.06950 D9 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D10 1.15290 0.00000 -0.00001 -0.00002 -0.00003 1.15287 D11 -3.03276 0.00000 -0.00001 -0.00002 -0.00003 -3.03279 D12 -0.94253 0.00000 -0.00001 -0.00002 -0.00003 -0.94256 D13 -3.06606 0.00000 -0.00001 -0.00002 -0.00002 -3.06608 D14 -0.96853 0.00000 -0.00001 -0.00002 -0.00002 -0.96856 D15 1.12170 0.00000 -0.00001 -0.00002 -0.00002 1.12167 D16 -0.92453 0.00000 -0.00001 -0.00002 -0.00003 -0.92455 D17 1.17300 0.00000 -0.00001 -0.00002 -0.00003 1.17297 D18 -3.01996 0.00000 -0.00001 -0.00002 -0.00003 -3.01999 D19 -2.98981 0.00000 0.00001 -0.00001 0.00000 -2.98980 D20 -0.87420 0.00000 0.00001 -0.00001 0.00000 -0.87420 D21 1.20961 0.00000 0.00001 -0.00001 0.00000 1.20961 D22 1.22279 0.00000 0.00001 -0.00001 0.00000 1.22279 D23 -2.94479 0.00000 0.00001 -0.00001 0.00000 -2.94479 D24 -0.86098 0.00000 0.00001 -0.00001 0.00000 -0.86098 D25 -0.88753 0.00000 0.00001 -0.00001 0.00000 -0.88753 D26 1.22808 0.00000 0.00000 -0.00001 -0.00001 1.22807 D27 -2.97130 0.00000 0.00001 -0.00001 0.00000 -2.97130 D28 0.97072 0.00000 0.00001 0.00000 0.00001 0.97073 D29 -1.02219 0.00000 0.00001 0.00000 0.00001 -1.02218 D30 3.11498 0.00000 0.00000 0.00000 0.00000 3.11498 D31 3.05343 0.00000 0.00001 0.00000 0.00001 3.05344 D32 1.06052 0.00000 0.00001 0.00000 0.00001 1.06053 D33 -1.08550 0.00000 0.00001 0.00000 0.00001 -1.08550 D34 -1.13071 0.00000 0.00001 0.00000 0.00001 -1.13069 D35 -3.12362 0.00000 0.00001 0.00000 0.00001 -3.12361 D36 1.01355 0.00000 0.00001 0.00000 0.00001 1.01355 D37 0.49372 0.00000 0.00001 -0.00001 0.00000 0.49372 D38 -1.59979 0.00000 0.00001 -0.00001 0.00000 -1.59979 D39 2.58650 0.00000 0.00001 -0.00001 0.00000 2.58650 D40 0.04169 0.00000 -0.00001 0.00001 0.00000 0.04169 D41 -1.39437 0.00000 -0.00001 0.00001 0.00000 -1.39437 D42 -0.11752 0.00000 -0.00007 0.00008 0.00001 -0.11750 D43 2.00301 0.00000 -0.00007 0.00008 0.00001 2.00302 D44 -2.18993 0.00000 -0.00007 0.00008 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-2.58067 D63 -3.01758 0.00000 0.00001 0.00000 0.00001 -3.01757 D64 -0.03529 0.00000 0.00000 0.00000 0.00001 -0.03528 D65 -0.08792 0.00000 0.00002 -0.00001 0.00001 -0.08791 D66 2.03991 0.00000 0.00002 -0.00001 0.00001 2.03992 D67 -2.08917 0.00000 0.00000 0.00000 0.00000 -2.08917 D68 0.03867 0.00000 -0.00001 0.00000 -0.00001 0.03866 D69 -1.55367 0.00000 0.00000 0.00000 0.00000 -1.55367 D70 2.64896 0.00000 0.00000 0.00000 0.00000 2.64895 D71 0.57299 0.00000 0.00000 0.00000 -0.00001 0.57299 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02680 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06902 0.00000 0.00000 0.00000 0.00000 -1.06901 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01818 D80 3.11639 0.00000 0.00000 0.00000 0.00000 3.11640 D81 1.25537 0.00000 0.00000 -0.00001 -0.00001 1.25536 D82 -0.06737 0.00000 -0.00001 0.00000 -0.00001 -0.06738 D83 2.35775 0.00000 -0.00001 -0.00001 -0.00002 2.35773 D84 -1.97158 0.00000 -0.00001 0.00000 -0.00001 -1.97160 D85 -3.01830 0.00000 0.00000 0.00000 -0.00001 -3.01831 D86 -0.59319 0.00000 0.00000 0.00000 -0.00001 -0.59320 D87 1.36067 0.00000 0.00000 0.00000 -0.00001 1.36066 D88 0.05620 0.00000 -0.00001 0.00000 -0.00001 0.05619 D89 -2.36618 0.00000 -0.00001 0.00000 -0.00001 -2.36619 D90 1.95685 0.00000 -0.00001 0.00000 -0.00001 1.95684 D91 3.06864 0.00000 -0.00001 0.00000 -0.00002 3.06863 D92 0.64627 0.00000 -0.00001 0.00000 -0.00002 0.64625 D93 -1.31389 0.00000 -0.00001 0.00000 -0.00002 -1.31391 D94 -0.25290 0.00000 0.00001 0.00001 0.00002 -0.25288 D95 -2.64669 0.00000 0.00001 0.00001 0.00002 -2.64667 D96 1.62689 0.00000 0.00001 0.00001 0.00002 1.62691 D97 1.10370 0.00000 0.00000 0.00000 0.00000 1.10370 D98 -2.78557 0.00000 0.00000 0.00000 0.00000 -2.78557 D99 -0.77917 0.00000 0.00000 0.00000 0.00000 -0.77916 D100 -0.05277 0.00000 0.00001 0.00000 0.00001 -0.05276 D101 2.34115 0.00000 0.00001 0.00000 0.00001 2.34116 D102 -1.93563 0.00000 0.00001 0.00000 0.00001 -1.93562 D103 -0.58575 0.00000 0.00000 0.00000 0.00000 -0.58575 D104 1.36468 0.00000 -0.00001 0.00000 0.00000 1.36468 D105 -2.71391 0.00000 0.00000 0.00000 0.00000 -2.71391 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.128554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160868 -0.597222 -0.028734 2 6 0 0.105579 -2.343480 0.412495 3 1 0 1.084785 -2.646732 0.788593 4 1 0 -0.646079 -2.503255 1.187812 5 1 0 -0.148572 -2.934676 -0.469389 6 6 0 -1.470719 -0.073139 -0.593024 7 1 0 -2.179271 -0.122429 0.235726 8 1 0 -1.419896 0.951261 -0.965989 9 1 0 -1.805728 -0.731108 -1.397072 10 6 0 1.327241 -0.380208 -1.389159 11 1 0 1.497125 0.680367 -1.575349 12 1 0 2.269767 -0.868059 -1.151631 13 1 0 0.898822 -0.837468 -2.283561 14 6 0 0.627326 0.360788 1.436680 15 1 0 1.572129 -0.054797 1.788575 16 1 0 -0.132448 0.138717 2.193105 17 6 0 0.749948 1.870294 1.197608 18 1 0 -0.238328 2.290853 0.988524 19 1 0 1.374401 2.062215 0.322952 20 6 0 1.369884 2.567591 2.406792 21 1 0 2.370294 2.175418 2.609423 22 1 0 1.461524 3.642603 2.229913 23 1 0 0.762675 2.424116 3.306140 24 7 0 3.767581 0.096631 0.774146 25 8 0 3.852619 2.397603 -0.090608 26 8 0 3.256089 -1.988576 1.962820 27 16 0 4.653019 1.200697 0.037758 28 16 0 4.325502 -1.315423 1.256117 29 8 0 6.042525 1.290265 0.437222 30 8 0 5.675349 -1.342706 1.779285 31 9 0 4.730289 0.606555 -1.499702 32 9 0 4.443847 -2.150555 -0.165192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801987 0.000000 3 H 2.392100 1.091906 0.000000 4 H 2.400856 1.091620 1.782093 0.000000 5 H 2.398671 1.091707 1.785105 1.783242 0.000000 6 C 1.804207 2.941128 3.881089 3.123599 3.154640 7 H 2.402419 3.191372 4.163152 2.987554 3.539726 8 H 2.403135 3.883633 4.722027 4.143831 4.118663 9 H 2.399536 3.086643 4.099002 3.341693 2.909033 10 C 1.805070 2.931357 3.152542 3.878415 3.090196 11 H 2.410361 3.877058 4.102175 4.729042 4.123107 12 H 2.404518 3.050748 2.886577 4.080321 3.253417 13 H 2.384647 3.188421 3.570175 4.148735 2.964210 14 C 1.811851 2.938408 3.110380 3.144239 3.885254 15 H 2.364000 3.046709 2.820566 3.358022 4.043874 16 H 2.358858 3.064071 3.348588 2.873056 4.066311 17 C 2.817723 4.334455 4.547849 4.590961 5.164683 18 H 3.087903 4.682640 5.115696 4.815543 5.425838 19 H 2.944308 4.585638 4.740768 5.066936 5.283576 20 C 4.172475 5.449248 5.467084 5.591377 6.391640 21 H 4.419159 5.511430 5.312352 5.745387 6.475865 22 H 4.976878 6.401155 6.463364 6.580239 7.289667 23 H 4.540048 5.615597 5.670564 5.545349 6.618281 24 N 3.759579 4.415336 3.837140 5.139156 5.106022 25 O 4.754139 6.063934 5.820586 6.774294 6.677291 26 O 3.934787 3.529190 2.554709 4.011540 4.289809 27 S 4.839045 5.777614 5.300825 6.566759 6.357183 28 S 4.417108 4.424518 3.534574 5.111970 5.061294 29 O 6.194645 6.960751 6.340552 7.726035 7.549951 30 O 5.850999 5.821684 4.873934 6.454237 6.442745 31 F 4.948984 5.809230 5.395357 6.767495 6.115975 32 F 4.558002 4.380812 3.526924 5.278482 4.668800 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782148 1.779063 0.000000 10 C 2.925185 3.873284 3.081987 3.152569 0.000000 11 H 3.215718 4.176166 2.992276 3.596233 1.090113 12 H 3.864606 4.719603 4.118009 4.085175 1.087553 13 H 3.009459 4.041379 3.211231 2.848117 1.092056 14 C 2.951234 3.090756 3.211323 3.891290 3.004051 15 H 3.864101 4.060655 4.189509 4.692085 3.203725 16 H 3.098123 2.844119 3.506797 4.055346 3.902895 17 C 3.451761 3.671033 3.199062 4.475615 3.476979 18 H 3.099765 3.187145 2.647778 4.156929 3.903709 19 H 3.673344 4.172393 3.271649 4.568846 2.983115 20 C 4.903200 4.954415 4.665945 5.952756 4.806306 21 H 5.483161 5.622551 5.352352 6.476037 4.858789 22 H 5.511240 5.604252 5.075401 6.554335 5.412829 23 H 5.140799 4.956549 5.018367 6.218708 5.498072 24 N 5.416435 5.975193 5.537904 6.038304 3.295834 25 O 5.890240 6.545285 5.536932 6.596406 3.972405 26 O 5.704731 6.000708 6.251832 6.204199 4.188444 27 S 6.286550 6.962042 6.160359 6.892461 3.949195 28 S 6.209572 6.691525 6.563933 6.706178 4.106298 29 O 7.705137 8.344713 7.600767 8.309373 5.325416 30 O 7.635834 8.097328 7.946152 8.150449 5.465481 31 F 6.303694 7.161365 6.182916 6.672286 3.544948 32 F 6.283375 6.938280 6.681768 6.526067 3.787540 11 12 13 14 15 11 H 0.000000 12 H 1.781611 0.000000 13 H 1.778582 1.778114 0.000000 14 C 3.151349 3.302579 3.917872 0.000000 15 H 3.444137 3.129361 4.200977 1.090502 0.000000 16 H 4.141273 4.239279 4.696488 1.094875 1.762576 17 C 3.108615 3.915015 4.412785 1.533232 2.175132 18 H 3.489829 4.566128 4.667552 2.162256 3.069187 19 H 2.351194 3.400379 3.927881 2.166418 2.582419 20 C 4.408543 5.027509 5.815130 2.522397 2.701854 21 H 4.528787 4.839254 5.931610 2.775995 2.506934 22 H 4.822461 5.695100 6.384287 3.477847 3.725290 23 H 5.235362 5.742949 6.473116 2.787566 3.017156 24 N 3.319013 2.623488 4.295566 3.220239 2.423223 25 O 3.271346 3.780971 4.898943 4.108983 3.840082 26 O 4.768213 3.453721 4.991343 3.564650 2.570133 27 S 3.582251 3.372578 4.861751 4.343804 3.759455 28 S 4.472147 3.197411 4.949738 4.064332 3.074696 29 O 5.008301 4.627799 6.195772 5.584553 4.860020 30 O 5.727474 4.518136 6.291041 5.338709 4.300606 31 F 3.234891 2.889604 4.168906 5.051441 4.606965 32 F 4.322711 2.710071 4.333461 4.841350 4.056620 16 17 18 19 20 16 H 0.000000 17 C 2.183574 0.000000 18 H 2.468585 1.094201 0.000000 19 H 3.076997 1.091695 1.759589 0.000000 20 C 2.863929 1.527308 2.162039 2.144251 0.000000 21 H 3.253488 2.170678 3.073361 2.496511 1.093472 22 H 3.849587 2.170962 2.501554 2.478249 1.093314 23 H 2.695021 2.180089 2.528065 3.066691 1.094584 24 N 4.150355 3.525807 4.572513 3.129602 3.810529 25 O 5.118464 3.400606 4.232229 2.534775 3.525603 26 O 4.007567 4.664458 5.610144 4.758028 4.951115 27 S 5.354812 4.126448 5.100751 3.401894 4.273136 28 S 4.781819 4.789238 5.822832 4.581292 5.013734 29 O 6.522230 5.378289 6.383903 4.732901 5.229182 30 O 6.008026 5.909424 6.985673 5.675611 5.849891 31 F 6.123881 4.971482 5.806486 4.086930 5.513500 32 F 5.634253 5.627551 6.555907 5.235190 6.190739 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105158 4.473375 4.567017 0.000000 25 O 3.088174 3.556990 4.591988 2.459574 0.000000 26 O 4.305993 5.916248 5.243422 2.454110 4.879650 27 S 3.574125 4.577564 5.226265 1.595377 1.445580 28 S 4.223771 5.807984 5.557021 1.592943 3.977921 29 O 4.357434 5.452780 6.114992 2.591071 2.510078 30 O 4.897930 6.543142 6.376096 2.592600 4.561662 31 F 4.991574 5.814847 6.491657 2.521351 2.442070 32 F 5.541854 6.942007 6.821201 2.527752 4.587031 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447829 2.814698 0.000000 29 O 4.565356 1.448559 3.226201 0.000000 30 O 2.510708 3.247611 1.447942 2.978001 0.000000 31 F 4.571327 1.650078 3.384139 2.437437 3.929952 32 F 2.442425 3.363900 1.652746 3.841604 2.439305 31 32 31 F 0.000000 32 F 3.076463 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627982 -0.451950 -0.369299 2 6 0 -2.733487 -2.198779 0.060368 3 1 0 -1.750592 -2.545142 0.386263 4 1 0 -3.452962 -2.335564 0.869862 5 1 0 -3.053686 -2.770506 -0.812802 6 6 0 -4.261949 0.143337 -0.849866 7 1 0 -4.931314 0.114670 0.011778 8 1 0 -4.187185 1.168447 -1.216801 9 1 0 -4.661843 -0.492592 -1.641906 10 6 0 -1.520368 -0.269040 -1.782810 11 1 0 -1.316330 0.785555 -1.968671 12 1 0 -0.588295 -0.796995 -1.594993 13 1 0 -2.009605 -0.699762 -2.659002 14 6 0 -2.052857 0.471940 1.079309 15 1 0 -1.110059 0.014974 1.381812 16 1 0 -2.783890 0.273429 1.869837 17 6 0 -1.880142 1.977511 0.846440 18 1 0 -2.859264 2.439807 0.688718 19 1 0 -1.291072 2.152543 -0.055867 20 6 0 -1.174826 2.637210 2.029654 21 1 0 -0.182740 2.202847 2.180567 22 1 0 -1.047837 3.709310 1.856993 23 1 0 -1.743516 2.509640 2.956171 24 7 0 1.038509 0.087255 0.263583 25 8 0 1.176084 2.391267 -0.586184 26 8 0 0.499719 -1.987077 1.459205 27 16 0 1.932036 1.161705 -0.506088 28 16 0 1.560634 -1.350912 0.706901 29 8 0 3.341622 1.190964 -0.173620 30 8 0 2.931794 -1.438010 1.163926 31 9 0 1.910998 0.580039 -2.050103 32 9 0 1.576297 -2.176163 -0.724980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015362 0.2832990 0.2394914 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1624349684 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0912599390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1149054284 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1529 132. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-07 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 1.09D-14 for 123. Iteration 2 A*A^-1 deviation from orthogonality is 6.95D-15 for 1550 151. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 134. Iteration 2 A^-1*A deviation from orthogonality is 6.28D-16 for 611 607. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405946 A.U. after 5 cycles NFock= 5 Conv=0.36D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002312 0.000003652 0.000001224 2 6 -0.000007031 0.000004373 0.000001960 3 1 -0.000007668 0.000001434 0.000001629 4 1 -0.000007003 0.000006470 0.000002388 5 1 -0.000009071 0.000004276 0.000002361 6 6 -0.000001025 0.000007844 0.000001682 7 1 -0.000000824 0.000010464 0.000002049 8 1 0.000001650 0.000007734 0.000001115 9 1 -0.000003401 0.000008635 0.000002173 10 6 -0.000002752 -0.000000682 0.000000190 11 1 0.000000618 -0.000000583 -0.000000161 12 1 -0.000003033 -0.000002032 -0.000000049 13 1 -0.000004210 0.000000335 0.000000986 14 6 0.000000801 0.000002754 0.000000691 15 1 0.000000147 0.000001164 -0.000000588 16 1 0.000000949 0.000005448 0.000000892 17 6 0.000005060 0.000002906 -0.000000213 18 1 0.000006346 0.000005271 -0.000000104 19 1 0.000005827 0.000000495 -0.000000851 20 6 0.000007832 0.000001448 -0.000001177 21 1 0.000006864 -0.000001264 -0.000001374 22 1 0.000010748 0.000001134 -0.000001568 23 1 0.000007893 0.000003560 -0.000000662 24 7 0.000000678 -0.000006691 -0.000000768 25 8 0.000005663 -0.000007261 -0.000002076 26 8 -0.000004914 -0.000004047 0.000000043 27 16 0.000002819 -0.000008636 -0.000002784 28 16 -0.000003702 -0.000006904 -0.000000996 29 8 0.000002959 -0.000012547 -0.000002925 30 8 -0.000003136 -0.000010943 -0.000001469 31 9 0.000000257 -0.000009529 -0.000001297 32 9 -0.000007030 -0.000008275 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012547 RMS 0.000004642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000635 RMS 0.000000125 Search for a local minimum. Step number 62 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.75D-09 DEPred=-4.13D-11 R= 4.24D+01 Trust test= 4.24D+01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00007 0.00045 0.00050 0.00125 0.00141 Eigenvalues --- 0.00165 0.00230 0.00324 0.00359 0.00419 Eigenvalues --- 0.00431 0.00698 0.01090 0.01348 0.02020 Eigenvalues --- 0.02239 0.03153 0.03514 0.03696 0.03807 Eigenvalues --- 0.04472 0.04506 0.05169 0.05248 0.05465 Eigenvalues --- 0.05503 0.05592 0.05653 0.05856 0.06084 Eigenvalues --- 0.06169 0.06451 0.06755 0.07246 0.08091 Eigenvalues --- 0.08357 0.08693 0.09272 0.10454 0.10538 Eigenvalues --- 0.10886 0.11187 0.11683 0.12144 0.12746 Eigenvalues --- 0.13217 0.13869 0.14098 0.15456 0.15765 Eigenvalues --- 0.15967 0.16050 0.16060 0.16205 0.16580 Eigenvalues --- 0.16679 0.18186 0.19077 0.20584 0.23884 Eigenvalues --- 0.24709 0.25013 0.25223 0.25929 0.29386 Eigenvalues --- 0.29542 0.29817 0.32568 0.33545 0.34079 Eigenvalues --- 0.34260 0.34373 0.34539 0.34609 0.34653 Eigenvalues --- 0.34678 0.34691 0.34703 0.34729 0.34777 Eigenvalues --- 0.35002 0.35363 0.36978 0.39199 0.43860 Eigenvalues --- 0.48003 0.80980 0.91317 0.98501 1.01052 Eigenvalue 1 is 7.44D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48609 -0.48101 -0.47834 -0.47785 0.11009 D38 D39 D37 D40 D23 1 -0.08552 -0.08531 -0.08455 0.07835 0.04118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-8.53586694D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.70840 -0.28424 -0.84673 0.44273 -0.02015 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82770 0.00000 0.00001 -0.00002 -0.00001 4.82769 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12129 0.00000 -0.00003 0.00000 -0.00003 5.12126 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57923 0.00000 0.00000 0.00000 0.00000 4.57922 R20 4.85685 0.00000 0.00001 0.00001 0.00002 4.85686 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.79003 0.00000 -0.00002 -0.00001 -0.00004 4.78999 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01483 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01023 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11820 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 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0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A21 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91630 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98032 0.00000 0.00001 0.00000 0.00001 2.98033 A27 1.85724 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84718 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99879 A30 1.87652 0.00000 0.00000 0.00000 0.00000 1.87652 A31 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24728 0.00000 0.00001 0.00000 0.00001 2.24729 A34 2.63888 0.00000 0.00000 0.00000 0.00000 2.63888 A35 1.02603 0.00000 0.00000 0.00000 0.00000 1.02603 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87126 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A42 2.36488 0.00000 0.00001 0.00000 0.00001 2.36489 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40284 0.00000 -0.00001 -0.00001 -0.00001 2.40283 A50 1.70648 0.00000 0.00000 0.00000 0.00001 1.70649 A51 2.16364 0.00000 0.00000 0.00000 0.00001 2.16365 A52 2.00126 0.00000 0.00000 0.00001 0.00001 2.00127 A53 1.16560 0.00000 -0.00001 0.00000 0.00000 1.16560 A54 2.12141 0.00000 0.00000 0.00000 0.00000 2.12141 A55 1.67201 0.00000 0.00000 0.00000 0.00000 1.67201 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 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0.00011 0.00009 -2.18984 D45 -0.75308 0.00000 0.00001 -0.00010 -0.00009 -0.75317 D46 1.23118 0.00000 0.00000 0.00000 0.00000 1.23118 D47 -0.42056 0.00000 -0.00001 0.00000 -0.00002 -0.42058 D48 -3.07920 0.00000 0.00000 0.00000 0.00000 -3.07920 D49 1.55224 0.00000 -0.00001 0.00000 -0.00002 1.55223 D50 -0.95262 0.00000 0.00000 0.00000 0.00000 -0.95262 D51 -2.60437 0.00000 -0.00001 0.00000 -0.00001 -2.60438 D52 1.18395 0.00000 -0.00001 0.00000 -0.00001 1.18394 D53 -0.87070 0.00000 -0.00001 0.00000 -0.00001 -0.87072 D54 -2.97406 0.00000 -0.00001 0.00000 -0.00001 -2.97407 D55 -2.99759 0.00000 -0.00002 0.00000 -0.00002 -2.99761 D56 1.23094 0.00000 -0.00002 0.00000 -0.00002 1.23092 D57 -0.87242 0.00000 -0.00002 0.00000 -0.00002 -0.87243 D58 -0.90992 0.00000 -0.00002 0.00000 -0.00002 -0.90994 D59 -2.96458 0.00000 -0.00002 0.00000 -0.00002 -2.96459 D60 1.21525 0.00000 -0.00002 0.00000 -0.00001 1.21524 D61 0.72023 0.00000 0.00000 0.00001 0.00001 0.72023 D62 -2.58067 0.00000 0.00000 0.00001 0.00001 -2.58066 D63 -3.01757 0.00000 0.00000 0.00000 0.00001 -3.01757 D64 -0.03528 0.00000 0.00000 0.00000 0.00000 -0.03528 D65 -0.08791 0.00000 0.00001 0.00001 0.00001 -0.08790 D66 2.03992 0.00000 0.00001 0.00000 0.00002 2.03994 D67 -2.08917 0.00000 -0.00001 0.00000 -0.00001 -2.08918 D68 0.03866 0.00000 -0.00001 0.00000 -0.00001 0.03865 D69 -1.55367 0.00000 0.00000 0.00000 0.00000 -1.55367 D70 2.64895 0.00000 -0.00001 0.00000 0.00000 2.64895 D71 0.57299 0.00000 -0.00001 0.00000 0.00000 0.57298 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06901 0.00000 0.00000 0.00000 0.00000 -1.06901 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01819 D80 3.11640 0.00000 0.00000 0.00000 0.00000 3.11640 D81 1.25536 0.00000 0.00001 0.00000 0.00001 1.25537 D82 -0.06738 0.00000 0.00000 -0.00001 -0.00001 -0.06739 D83 2.35773 0.00000 0.00000 -0.00001 -0.00001 2.35772 D84 -1.97160 0.00000 0.00000 -0.00001 -0.00001 -1.97160 D85 -3.01831 0.00000 0.00000 -0.00001 0.00000 -3.01831 D86 -0.59320 0.00000 0.00000 -0.00001 0.00000 -0.59320 D87 1.36066 0.00000 0.00000 -0.00001 0.00000 1.36066 D88 0.05619 0.00000 -0.00001 0.00000 -0.00001 0.05618 D89 -2.36619 0.00000 -0.00001 0.00000 -0.00001 -2.36620 D90 1.95684 0.00000 -0.00001 0.00000 -0.00001 1.95683 D91 3.06863 0.00000 -0.00001 0.00000 -0.00001 3.06862 D92 0.64625 0.00000 -0.00001 0.00000 -0.00001 0.64624 D93 -1.31391 0.00000 -0.00001 0.00000 -0.00001 -1.31392 D94 -0.25288 0.00000 0.00000 0.00000 0.00000 -0.25288 D95 -2.64667 0.00000 0.00000 0.00000 0.00000 -2.64667 D96 1.62691 0.00000 0.00000 0.00000 0.00000 1.62691 D97 1.10370 0.00000 0.00000 0.00000 0.00000 1.10370 D98 -2.78557 0.00000 0.00000 0.00000 0.00000 -2.78557 D99 -0.77916 0.00000 0.00000 0.00000 0.00000 -0.77916 D100 -0.05276 0.00000 0.00001 0.00000 0.00001 -0.05275 D101 2.34116 0.00000 0.00001 0.00000 0.00001 2.34117 D102 -1.93562 0.00000 0.00001 0.00000 0.00001 -1.93561 D103 -0.58575 0.00000 0.00000 0.00000 0.00000 -0.58575 D104 1.36468 0.00000 0.00000 0.00000 0.00000 1.36468 D105 -2.71391 0.00000 0.00000 0.00000 0.00000 -2.71391 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.322958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160866 -0.597222 -0.028733 2 6 0 0.105575 -2.343478 0.412505 3 1 0 1.084785 -2.646727 0.788597 4 1 0 -0.646076 -2.503246 1.187831 5 1 0 -0.148585 -2.934680 -0.469371 6 6 0 -1.470718 -0.073136 -0.593029 7 1 0 -2.179274 -0.122429 0.235717 8 1 0 -1.419892 0.951265 -0.965989 9 1 0 -1.805723 -0.731101 -1.397082 10 6 0 1.327242 -0.380215 -1.389157 11 1 0 1.497123 0.680360 -1.575354 12 1 0 2.269769 -0.868060 -1.151622 13 1 0 0.898827 -0.837483 -2.283557 14 6 0 0.627327 0.360789 1.436678 15 1 0 1.572134 -0.054794 1.788565 16 1 0 -0.132442 0.138717 2.193108 17 6 0 0.749949 1.870295 1.197605 18 1 0 -0.238325 2.290854 0.988512 19 1 0 1.374412 2.062214 0.322956 20 6 0 1.369874 2.567593 2.406794 21 1 0 2.370283 2.175421 2.609433 22 1 0 1.461515 3.642606 2.229915 23 1 0 0.762658 2.424119 3.306137 24 7 0 3.767588 0.096625 0.774142 25 8 0 3.852612 2.397603 -0.090595 26 8 0 3.256096 -1.988582 1.962811 27 16 0 4.653020 1.200700 0.037764 28 16 0 4.325507 -1.315432 1.256104 29 8 0 6.042525 1.290276 0.437234 30 8 0 5.675359 -1.342723 1.779261 31 9 0 4.730298 0.606570 -1.499698 32 9 0 4.443838 -2.150559 -0.165209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801987 0.000000 3 H 2.392097 1.091906 0.000000 4 H 2.400856 1.091620 1.782092 0.000000 5 H 2.398673 1.091707 1.785106 1.783242 0.000000 6 C 1.804207 2.941130 3.881090 3.123609 3.154642 7 H 2.402419 3.191370 4.163152 2.987559 3.539718 8 H 2.403134 3.883636 4.722026 4.143837 4.118668 9 H 2.399536 3.086652 4.099006 3.341714 2.909041 10 C 1.805070 2.931358 3.152535 3.878416 3.090204 11 H 2.410360 3.877059 4.102169 4.729042 4.123114 12 H 2.404517 3.050752 2.886571 4.080322 3.253432 13 H 2.384647 3.188420 3.570165 4.148738 2.964217 14 C 1.811851 2.938403 3.110375 3.144229 3.885252 15 H 2.363997 3.046705 2.820561 3.358014 4.043872 16 H 2.358859 3.064064 3.348580 2.873042 4.066304 17 C 2.817724 4.334453 4.547845 4.590952 5.164684 18 H 3.087900 4.682636 5.115691 4.815536 5.425835 19 H 2.944313 4.585639 4.740762 5.066932 5.283583 20 C 4.172475 5.449244 5.467081 5.591362 6.391640 21 H 4.419162 5.511428 5.312350 5.745372 6.475868 22 H 4.976879 6.401152 6.463361 6.580226 7.289668 23 H 4.540046 5.615589 5.670560 5.545329 6.618274 24 N 3.759585 4.415339 3.837137 5.139153 5.106030 25 O 4.754135 6.063930 5.820576 6.774281 6.677297 26 O 3.934791 3.529190 2.554706 4.011535 4.289809 27 S 4.839050 5.777620 5.300825 6.566756 6.357198 28 S 4.417111 4.424519 3.534571 5.111967 5.061297 29 O 6.194650 6.960759 6.340555 7.726033 7.549969 30 O 5.851004 5.821686 4.873931 6.454234 6.442747 31 F 4.948997 5.809249 5.395369 6.767508 6.116006 32 F 4.557996 4.380810 3.526920 5.278477 4.668801 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782148 1.779063 0.000000 10 C 2.925184 3.873283 3.081989 3.152563 0.000000 11 H 3.215712 4.176164 2.992272 3.596220 1.090114 12 H 3.864605 4.719604 4.118009 4.085174 1.087553 13 H 3.009461 4.041380 3.211240 2.848113 1.092056 14 C 2.951236 3.090764 3.211320 3.891292 3.004049 15 H 3.864101 4.060663 4.189504 4.692085 3.203715 16 H 3.098133 2.844135 3.506801 4.055357 3.902895 17 C 3.451762 3.671039 3.199056 4.475614 3.476982 18 H 3.099761 3.187150 2.647767 4.156923 3.903706 19 H 3.673352 4.172405 3.271654 4.568851 2.983121 20 C 4.903198 4.954418 4.665937 5.952753 4.806312 21 H 5.483162 5.622554 5.352347 6.476037 4.858799 22 H 5.511238 5.604255 5.075394 6.554332 5.412837 23 H 5.140793 4.956547 5.018354 6.218703 5.498075 24 N 5.416441 5.975204 5.537907 6.038306 3.295835 25 O 5.890233 6.545281 5.536922 6.596397 3.972409 26 O 5.704737 6.000719 6.251834 6.204204 4.188437 27 S 6.286552 6.962048 6.160357 6.892460 3.949202 28 S 6.209575 6.691534 6.563934 6.706178 4.106291 29 O 7.705139 8.344719 7.600765 8.309373 5.325424 30 O 7.635838 8.097339 7.946154 8.150449 5.465474 31 F 6.303702 7.161375 6.182920 6.672291 3.544962 32 F 6.283366 6.938275 6.681757 6.526054 3.787523 11 12 13 14 15 11 H 0.000000 12 H 1.781610 0.000000 13 H 1.778583 1.778115 0.000000 14 C 3.151350 3.302572 3.917872 0.000000 15 H 3.444129 3.129344 4.200967 1.090502 0.000000 16 H 4.141275 4.239273 4.696489 1.094875 1.762578 17 C 3.108620 3.915011 4.412790 1.533232 2.175130 18 H 3.489825 4.566119 4.667552 2.162258 3.069187 19 H 2.351203 3.400374 3.927891 2.166416 2.582407 20 C 4.408553 5.027509 5.815137 2.522397 2.701857 21 H 4.528803 4.839257 5.931620 2.775993 2.506935 22 H 4.822473 5.695101 6.384297 3.477847 3.725291 23 H 5.235369 5.742947 6.473119 2.787565 3.017164 24 N 3.319019 2.623479 4.295564 3.220245 2.423221 25 O 3.271355 3.780968 4.898950 4.108970 3.840061 26 O 4.768212 3.453708 4.991331 3.564658 2.570142 27 S 3.582260 3.372580 4.861758 4.343802 3.759445 28 S 4.472146 3.197397 4.949725 4.064340 3.074701 29 O 5.008311 4.627803 6.195780 5.584551 4.860011 30 O 5.727473 4.518121 6.291026 5.338721 4.300616 31 F 3.234902 2.889618 4.168920 5.051444 4.606960 32 F 4.322700 2.710053 4.333436 4.841349 4.056618 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468594 1.094200 0.000000 19 H 3.076998 1.091695 1.759591 0.000000 20 C 2.863923 1.527308 2.162039 2.144250 0.000000 21 H 3.253478 2.170678 3.073361 2.496508 1.093472 22 H 3.849583 2.170962 2.501554 2.478249 1.093314 23 H 2.695013 2.180089 2.528065 3.066690 1.094584 24 N 4.150358 3.525816 4.572520 3.129601 3.810547 25 O 5.118449 3.400593 4.232214 2.534756 3.525597 26 O 4.007571 4.664467 5.610153 4.758026 4.951131 27 S 5.354807 4.126446 5.100746 3.401883 4.273142 28 S 4.781823 4.789248 5.822840 4.581290 5.013755 29 O 6.522223 5.378285 6.383897 4.732888 5.229185 30 O 6.008035 5.909439 6.985687 5.675611 5.849921 31 F 6.123883 4.971481 5.806480 4.086923 5.513505 32 F 5.634250 5.627552 6.555903 5.235182 6.190752 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105181 4.473392 4.567038 0.000000 25 O 3.088173 3.556985 4.591983 2.459573 0.000000 26 O 4.306009 5.916261 5.243442 2.454108 4.879644 27 S 3.574136 4.577568 5.226273 1.595376 1.445581 28 S 4.223796 5.808003 5.557047 1.592942 3.977920 29 O 4.357441 5.452780 6.114998 2.591071 2.510078 30 O 4.897964 6.543170 6.376133 2.592600 4.561666 31 F 4.991585 5.814849 6.491664 2.521349 2.442069 32 F 5.541874 6.942019 6.821217 2.527751 4.587034 26 27 28 29 30 26 O 0.000000 27 S 3.978533 0.000000 28 S 1.447828 2.814700 0.000000 29 O 4.565357 1.448559 3.226207 0.000000 30 O 2.510708 3.247613 1.447942 2.978009 0.000000 31 F 4.571329 1.650076 3.384138 2.437436 3.929943 32 F 2.442424 3.363910 1.652746 3.841625 2.439304 31 32 31 F 0.000000 32 F 3.076472 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627983 -0.451954 -0.369297 2 6 0 -2.733488 -2.198779 0.060388 3 1 0 -1.750590 -2.545136 0.386280 4 1 0 -3.452956 -2.335553 0.869891 5 1 0 -3.053695 -2.770517 -0.812771 6 6 0 -4.261948 0.143332 -0.849875 7 1 0 -4.931318 0.114666 0.011764 8 1 0 -4.187181 1.168441 -1.216810 9 1 0 -4.661836 -0.492598 -1.641917 10 6 0 -1.520366 -0.269058 -1.782807 11 1 0 -1.316332 0.785537 -1.968679 12 1 0 -0.588290 -0.797004 -1.594979 13 1 0 -2.009597 -0.699792 -2.658995 14 6 0 -2.052859 0.471946 1.079304 15 1 0 -1.110057 0.014984 1.381803 16 1 0 -2.783887 0.273436 1.869837 17 6 0 -1.880145 1.977515 0.846427 18 1 0 -2.859266 2.439809 0.688691 19 1 0 -1.291063 2.152540 -0.055874 20 6 0 -1.174841 2.637223 2.029643 21 1 0 -0.182756 2.202862 2.180568 22 1 0 -1.047853 3.709322 1.856977 23 1 0 -1.743540 2.509658 2.956155 24 7 0 1.038514 0.087251 0.263581 25 8 0 1.176075 2.391265 -0.586180 26 8 0 0.499725 -1.987075 1.459208 27 16 0 1.932037 1.161709 -0.506084 28 16 0 1.560638 -1.350915 0.706898 29 8 0 3.341621 1.190979 -0.173609 30 8 0 2.931800 -1.438017 1.163913 31 9 0 1.911010 0.580045 -2.050097 32 9 0 1.576289 -2.176168 -0.724982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015356 0.2832990 0.2394908 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1619348766 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0907598905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1144054247 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 295. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1521 163. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 8.82D-07 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 8.55D-15 for 280. Iteration 2 A*A^-1 deviation from orthogonality is 9.35D-15 for 1550 151. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 977. Iteration 2 A^-1*A deviation from orthogonality is 4.65D-16 for 1534 125. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405946 A.U. after 5 cycles NFock= 5 Conv=0.36D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002375 0.000003594 0.000001203 2 6 -0.000006816 0.000004564 0.000002004 3 1 -0.000007849 0.000001245 0.000001600 4 1 -0.000007077 0.000006448 0.000002336 5 1 -0.000009049 0.000004278 0.000002311 6 6 -0.000001009 0.000007809 0.000001834 7 1 -0.000000833 0.000010471 0.000002048 8 1 0.000001620 0.000007734 0.000001094 9 1 -0.000003418 0.000008611 0.000002170 10 6 -0.000002711 -0.000000340 0.000000266 11 1 0.000000573 -0.000000652 -0.000000166 12 1 -0.000003113 -0.000002164 -0.000000206 13 1 -0.000004159 0.000000279 0.000000974 14 6 0.000001127 0.000003085 0.000000417 15 1 0.000000056 0.000001016 -0.000000293 16 1 0.000000898 0.000005481 0.000000891 17 6 0.000005276 0.000002617 -0.000000118 18 1 0.000006316 0.000005272 -0.000000125 19 1 0.000005482 0.000000604 -0.000000982 20 6 0.000007810 0.000001444 -0.000001161 21 1 0.000006858 -0.000001255 -0.000001348 22 1 0.000010750 0.000001141 -0.000001570 23 1 0.000007902 0.000003576 -0.000000642 24 7 0.000000379 -0.000006193 -0.000000734 25 8 0.000005961 -0.000007337 -0.000002167 26 8 -0.000004844 -0.000004361 0.000000251 27 16 0.000002470 -0.000008451 -0.000002273 28 16 -0.000003550 -0.000007074 -0.000001141 29 8 0.000003127 -0.000012555 -0.000002882 30 8 -0.000003156 -0.000010905 -0.000001397 31 9 0.000000332 -0.000009725 -0.000001915 32 9 -0.000006976 -0.000008256 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012555 RMS 0.000004639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000101 Search for a local minimum. Step number 63 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 1.00D-09 DEPred=-3.32D-11 R=-3.02D+01 Trust test=-3.02D+01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00007 0.00046 0.00053 0.00119 0.00134 Eigenvalues --- 0.00150 0.00220 0.00331 0.00351 0.00419 Eigenvalues --- 0.00426 0.00649 0.01045 0.01278 0.01948 Eigenvalues --- 0.02293 0.02739 0.03630 0.03677 0.03931 Eigenvalues --- 0.04480 0.04511 0.05144 0.05249 0.05457 Eigenvalues --- 0.05503 0.05592 0.05657 0.05953 0.06072 Eigenvalues --- 0.06158 0.06457 0.06762 0.07092 0.07914 Eigenvalues --- 0.08272 0.08731 0.09280 0.10481 0.10538 Eigenvalues --- 0.10899 0.11212 0.11519 0.12096 0.12427 Eigenvalues --- 0.13236 0.13891 0.14122 0.15483 0.15776 Eigenvalues --- 0.15967 0.16024 0.16061 0.16146 0.16354 Eigenvalues --- 0.16737 0.18229 0.19101 0.20601 0.23823 Eigenvalues --- 0.24674 0.24972 0.25246 0.25868 0.29431 Eigenvalues --- 0.29533 0.29868 0.32456 0.33464 0.34073 Eigenvalues --- 0.34256 0.34373 0.34545 0.34616 0.34650 Eigenvalues --- 0.34677 0.34694 0.34705 0.34725 0.34782 Eigenvalues --- 0.35016 0.35396 0.37285 0.38667 0.43794 Eigenvalues --- 0.48033 0.81177 0.91452 0.98655 1.00672 Eigenvalue 1 is 6.87D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48849 -0.48202 -0.47942 -0.47880 0.10165 D38 D39 D37 D40 D23 1 -0.07873 -0.07868 -0.07752 0.07062 0.04206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-5.77399444D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.95802 -1.06371 -0.17106 0.33579 -0.05905 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82769 0.00000 0.00000 0.00000 0.00001 4.82770 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12126 0.00000 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0.00001 0.00000 0.00001 -0.05274 D101 2.34117 0.00000 0.00001 0.00000 0.00001 2.34118 D102 -1.93561 0.00000 0.00001 0.00000 0.00001 -1.93560 D103 -0.58575 0.00000 0.00001 0.00000 0.00001 -0.58574 D104 1.36468 0.00000 0.00000 0.00000 0.00001 1.36469 D105 -2.71391 0.00000 0.00001 0.00000 0.00001 -2.71391 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.565915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160866 -0.597222 -0.028733 2 6 0 0.105572 -2.343475 0.412514 3 1 0 1.084783 -2.646724 0.788605 4 1 0 -0.646076 -2.503237 1.187844 5 1 0 -0.148592 -2.934683 -0.469357 6 6 0 -1.470714 -0.073132 -0.593034 7 1 0 -2.179275 -0.122427 0.235707 8 1 0 -1.419883 0.951272 -0.965988 9 1 0 -1.805716 -0.731091 -1.397093 10 6 0 1.327244 -0.380220 -1.389156 11 1 0 1.497115 0.680355 -1.575363 12 1 0 2.269776 -0.868051 -1.151616 13 1 0 0.898833 -0.837501 -2.283552 14 6 0 0.627328 0.360790 1.436678 15 1 0 1.572138 -0.054791 1.788560 16 1 0 -0.132437 0.138716 2.193110 17 6 0 0.749949 1.870296 1.197605 18 1 0 -0.238323 2.290855 0.988503 19 1 0 1.374421 2.062213 0.322962 20 6 0 1.369864 2.567595 2.406798 21 1 0 2.370272 2.175424 2.609445 22 1 0 1.461505 3.642608 2.229921 23 1 0 0.762641 2.424119 3.306137 24 7 0 3.767594 0.096618 0.774139 25 8 0 3.852602 2.397597 -0.090593 26 8 0 3.256106 -1.988588 1.962809 27 16 0 4.653018 1.200701 0.037765 28 16 0 4.325514 -1.315439 1.256095 29 8 0 6.042522 1.290287 0.437237 30 8 0 5.675370 -1.342735 1.779239 31 9 0 4.730303 0.606575 -1.499697 32 9 0 4.443829 -2.150565 -0.165221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801987 0.000000 3 H 2.392096 1.091906 0.000000 4 H 2.400856 1.091620 1.782092 0.000000 5 H 2.398675 1.091707 1.785106 1.783242 0.000000 6 C 1.804207 2.941133 3.881091 3.123614 3.154644 7 H 2.402420 3.191370 4.163154 2.987561 3.539714 8 H 2.403133 3.883637 4.722025 4.143839 4.118673 9 H 2.399536 3.086662 4.099013 3.341731 2.909050 10 C 1.805070 2.931360 3.152535 3.878418 3.090211 11 H 2.410359 3.877060 4.102173 4.729042 4.123118 12 H 2.404519 3.050763 2.886579 4.080330 3.253451 13 H 2.384646 3.188415 3.570155 4.148736 2.964215 14 C 1.811850 2.938399 3.110371 3.144221 3.885250 15 H 2.363995 3.046702 2.820558 3.358008 4.043870 16 H 2.358859 3.064056 3.348572 2.873030 4.066297 17 C 2.817724 4.334450 4.547843 4.590945 5.164685 18 H 3.087897 4.682631 5.115687 4.815528 5.425832 19 H 2.944316 4.585639 4.740760 5.066928 5.283589 20 C 4.172476 5.449240 5.467079 5.591351 6.391639 21 H 4.419165 5.511426 5.312350 5.745361 6.475870 22 H 4.976880 6.401149 6.463360 6.580216 7.289669 23 H 4.540043 5.615581 5.670555 5.545312 6.618268 24 N 3.759587 4.415340 3.837135 5.139151 5.106033 25 O 4.754122 6.063919 5.820566 6.774265 6.677292 26 O 3.934799 3.529196 2.554710 4.011541 4.289813 27 S 4.839047 5.777620 5.300825 6.566752 6.357203 28 S 4.417115 4.424522 3.534573 5.111969 5.061300 29 O 6.194650 6.960762 6.340559 7.726032 7.549978 30 O 5.851008 5.821689 4.873934 6.454238 6.442749 31 F 4.949001 5.809258 5.395377 6.767515 6.116022 32 F 4.557990 4.380807 3.526918 5.278475 4.668798 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782148 1.779062 0.000000 10 C 2.925181 3.873282 3.081987 3.152556 0.000000 11 H 3.215700 4.176157 2.992259 3.596200 1.090114 12 H 3.864605 4.719605 4.118006 4.085174 1.087553 13 H 3.009463 4.041379 3.211250 2.848108 1.092055 14 C 2.951237 3.090769 3.211315 3.891293 3.004050 15 H 3.864101 4.060669 4.189497 4.692085 3.203710 16 H 3.098138 2.844146 3.506802 4.055364 3.902895 17 C 3.451760 3.671042 3.199049 4.475611 3.476985 18 H 3.099755 3.187151 2.647754 4.156915 3.903703 19 H 3.673355 4.172412 3.271653 4.568851 2.983128 20 C 4.903195 4.954417 4.665927 5.952749 4.806319 21 H 5.483161 5.622556 5.352340 6.476037 4.858810 22 H 5.511235 5.604254 5.075384 6.554327 5.412845 23 H 5.140785 4.956543 5.018341 6.218696 5.498079 24 N 5.416442 5.975211 5.537905 6.038305 3.295835 25 O 5.890216 6.545268 5.536900 6.596377 3.972401 26 O 5.704747 6.000734 6.251840 6.204215 4.188440 27 S 6.286546 6.962046 6.160346 6.892451 3.949201 28 S 6.209578 6.691543 6.563933 6.706179 4.106289 29 O 7.705133 8.344718 7.600753 8.309366 5.325425 30 O 7.635842 8.097351 7.946153 8.150450 5.465470 31 F 6.303702 7.161379 6.182916 6.672287 3.544968 32 F 6.283357 6.938271 6.681747 6.526042 3.787512 11 12 13 14 15 11 H 0.000000 12 H 1.781608 0.000000 13 H 1.778584 1.778116 0.000000 14 C 3.151355 3.302567 3.917872 0.000000 15 H 3.444132 3.129333 4.200961 1.090502 0.000000 16 H 4.141280 4.239268 4.696490 1.094874 1.762578 17 C 3.108628 3.915004 4.412798 1.533232 2.175129 18 H 3.489823 4.566109 4.667556 2.162258 3.069188 19 H 2.351217 3.400366 3.927905 2.166414 2.582398 20 C 4.408569 5.027506 5.815147 2.522396 2.701859 21 H 4.528825 4.839258 5.931633 2.775992 2.506936 22 H 4.822489 5.695098 6.384310 3.477846 3.725292 23 H 5.235380 5.742943 6.473124 2.787564 3.017171 24 N 3.319033 2.623466 4.295560 3.220250 2.423221 25 O 3.271357 3.780948 4.898947 4.108957 3.840044 26 O 4.768225 3.453707 4.991324 3.564669 2.570152 27 S 3.582271 3.372567 4.861757 4.343799 3.759437 28 S 4.472157 3.197387 4.949713 4.064349 3.074708 29 O 5.008322 4.627795 6.195781 5.584547 4.860004 30 O 5.727483 4.518109 6.291012 5.338733 4.300627 31 F 3.234914 2.889615 4.168926 5.051446 4.606956 32 F 4.322700 2.710042 4.333412 4.841349 4.056617 16 17 18 19 20 16 H 0.000000 17 C 2.183577 0.000000 18 H 2.468601 1.094200 0.000000 19 H 3.076998 1.091695 1.759592 0.000000 20 C 2.863918 1.527308 2.162039 2.144250 0.000000 21 H 3.253471 2.170678 3.073361 2.496506 1.093472 22 H 3.849581 2.170962 2.501554 2.478251 1.093314 23 H 2.695007 2.180089 2.528066 3.066690 1.094584 24 N 4.150360 3.525824 4.572526 3.129601 3.810566 25 O 5.118435 3.400581 4.232199 2.534737 3.525599 26 O 4.007579 4.664477 5.610164 4.758028 4.951146 27 S 5.354803 4.126444 5.100741 3.401873 4.273151 28 S 4.781829 4.789258 5.822848 4.581290 5.013775 29 O 6.522218 5.378280 6.383889 4.732874 5.229189 30 O 6.008045 5.909453 6.985699 5.675612 5.849948 31 F 6.123884 4.971484 5.806478 4.086920 5.513516 32 F 5.634247 5.627554 6.555901 5.235178 6.190765 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769663 1.769567 0.000000 24 N 3.105204 4.473410 4.567058 0.000000 25 O 3.088182 3.556990 4.591986 2.459572 0.000000 26 O 4.306023 5.916275 5.243461 2.454106 4.879640 27 S 3.574151 4.577578 5.226284 1.595376 1.445580 28 S 4.223820 5.808022 5.557070 1.592941 3.977920 29 O 4.357450 5.452783 6.115006 2.591071 2.510077 30 O 4.897995 6.543196 6.376167 2.592599 4.561670 31 F 4.991602 5.814859 6.491675 2.521348 2.442068 32 F 5.541894 6.942032 6.821232 2.527750 4.587035 26 27 28 29 30 26 O 0.000000 27 S 3.978533 0.000000 28 S 1.447828 2.814702 0.000000 29 O 4.565359 1.448559 3.226213 0.000000 30 O 2.510709 3.247615 1.447942 2.978015 0.000000 31 F 4.571332 1.650075 3.384136 2.437436 3.929934 32 F 2.442423 3.363918 1.652746 3.841644 2.439304 31 32 31 F 0.000000 32 F 3.076477 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627981 -0.451961 -0.369297 2 6 0 -2.733485 -2.198782 0.060402 3 1 0 -1.750586 -2.545136 0.386295 4 1 0 -3.452950 -2.335550 0.869907 5 1 0 -3.053693 -2.770529 -0.812751 6 6 0 -4.261944 0.143323 -0.849885 7 1 0 -4.931321 0.114656 0.011749 8 1 0 -4.187173 1.168433 -1.216817 9 1 0 -4.661826 -0.492604 -1.641932 10 6 0 -1.520362 -0.269071 -1.782806 11 1 0 -1.316341 0.785525 -1.968690 12 1 0 -0.588279 -0.797001 -1.594969 13 1 0 -2.009586 -0.699824 -2.658988 14 6 0 -2.052861 0.471946 1.079301 15 1 0 -1.110056 0.014989 1.381798 16 1 0 -2.783886 0.273434 1.869835 17 6 0 -1.880152 1.977515 0.846421 18 1 0 -2.859273 2.439805 0.688674 19 1 0 -1.291061 2.152537 -0.055875 20 6 0 -1.174861 2.637229 2.029641 21 1 0 -0.182776 2.202873 2.180576 22 1 0 -1.047876 3.709328 1.856973 23 1 0 -1.743568 2.509664 2.956148 24 7 0 1.038518 0.087249 0.263581 25 8 0 1.176058 2.391263 -0.586181 26 8 0 0.499737 -1.987073 1.459214 27 16 0 1.932032 1.161714 -0.506082 28 16 0 1.560646 -1.350914 0.706897 29 8 0 3.341614 1.190999 -0.173603 30 8 0 2.931812 -1.438016 1.163901 31 9 0 1.911015 0.580050 -2.050094 32 9 0 1.576286 -2.176170 -0.724983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015349 0.2832990 0.2394905 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1616071505 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0904322049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1140777842 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1051. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1199 284. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-06 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 9.77D-15 for 749. Iteration 2 A*A^-1 deviation from orthogonality is 5.62D-15 for 1793 611. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 296. Iteration 2 A^-1*A deviation from orthogonality is 3.70D-16 for 1885 582. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405946 A.U. after 5 cycles NFock= 5 Conv=0.32D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002382 0.000003612 0.000001108 2 6 -0.000006802 0.000004434 0.000001940 3 1 -0.000007930 0.000001265 0.000001570 4 1 -0.000007086 0.000006468 0.000002330 5 1 -0.000009019 0.000004329 0.000002273 6 6 -0.000001062 0.000007906 0.000001861 7 1 -0.000000818 0.000010439 0.000002072 8 1 0.000001561 0.000007682 0.000001110 9 1 -0.000003407 0.000008530 0.000002199 10 6 -0.000002547 -0.000000133 0.000000459 11 1 0.000000446 -0.000000761 -0.000000221 12 1 -0.000003301 -0.000002351 -0.000000201 13 1 -0.000004103 0.000000379 0.000000867 14 6 0.000001390 0.000003241 0.000000319 15 1 0.000000024 0.000000948 -0.000000099 16 1 0.000000872 0.000005549 0.000000890 17 6 0.000005427 0.000002379 -0.000000197 18 1 0.000006291 0.000005292 -0.000000107 19 1 0.000005235 0.000000714 -0.000001023 20 6 0.000007811 0.000001454 -0.000001103 21 1 0.000006863 -0.000001245 -0.000001360 22 1 0.000010752 0.000001128 -0.000001599 23 1 0.000007923 0.000003594 -0.000000623 24 7 0.000000065 -0.000005762 -0.000000747 25 8 0.000005982 -0.000007161 -0.000002199 26 8 -0.000004730 -0.000004498 0.000000381 27 16 0.000002348 -0.000008414 -0.000001880 28 16 -0.000003366 -0.000007358 -0.000001135 29 8 0.000003377 -0.000012586 -0.000002834 30 8 -0.000003296 -0.000010869 -0.000001401 31 9 0.000000400 -0.000009927 -0.000002354 32 9 -0.000006919 -0.000008277 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012586 RMS 0.000004640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000090 Search for a local minimum. Step number 64 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 DE= 3.76D-09 DEPred=-2.57D-11 R=-1.46D+02 Trust test=-1.46D+02 RLast= 3.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00007 0.00046 0.00050 0.00122 0.00133 Eigenvalues --- 0.00152 0.00214 0.00318 0.00344 0.00420 Eigenvalues --- 0.00428 0.00637 0.00996 0.01253 0.02013 Eigenvalues --- 0.02284 0.02335 0.03628 0.03682 0.04164 Eigenvalues --- 0.04503 0.04612 0.05113 0.05274 0.05358 Eigenvalues --- 0.05502 0.05596 0.05681 0.05877 0.06134 Eigenvalues --- 0.06151 0.06448 0.06814 0.06940 0.07626 Eigenvalues --- 0.08355 0.08809 0.09316 0.10323 0.10561 Eigenvalues --- 0.10903 0.11142 0.11238 0.11863 0.12402 Eigenvalues --- 0.13242 0.13896 0.14136 0.15513 0.15779 Eigenvalues --- 0.15957 0.15968 0.16061 0.16094 0.16327 Eigenvalues --- 0.16739 0.18260 0.19061 0.20636 0.23841 Eigenvalues --- 0.24625 0.24929 0.25223 0.25749 0.29483 Eigenvalues --- 0.29556 0.29840 0.32407 0.33504 0.34071 Eigenvalues --- 0.34256 0.34373 0.34547 0.34614 0.34647 Eigenvalues --- 0.34678 0.34694 0.34705 0.34722 0.34766 Eigenvalues --- 0.35014 0.35429 0.37227 0.39840 0.43704 Eigenvalues --- 0.47938 0.81196 0.90546 0.98779 1.00486 Eigenvalue 1 is 6.57D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48744 -0.48407 -0.48165 -0.48097 0.09757 D39 D38 D37 D40 D23 1 -0.07850 -0.07841 -0.07708 0.06999 0.04223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-4.50422371D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.74725 -0.78726 -0.22186 0.30644 -0.04457 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82770 0.00000 0.00000 0.00001 0.00000 4.82771 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12124 0.00000 0.00000 -0.00001 -0.00001 5.12123 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57922 0.00000 0.00000 0.00000 0.00000 4.57922 R20 4.85688 0.00000 0.00002 0.00002 0.00003 4.85692 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06300 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78996 0.00000 -0.00002 0.00000 -0.00002 4.78994 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90746 0.00000 0.00000 0.00000 0.00000 1.90746 A2 1.89745 0.00000 0.00000 0.00000 0.00000 1.89745 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A6 1.96020 0.00000 0.00000 0.00000 0.00000 1.96020 A7 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91412 0.00000 0.00000 0.00000 0.00000 1.91412 A12 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58483 0.00000 0.00000 0.00000 0.00000 2.58484 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A21 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88959 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90821 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98033 0.00000 0.00000 0.00000 0.00000 2.98033 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84718 A29 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24730 0.00000 0.00001 0.00000 0.00001 2.24731 A34 2.63888 0.00000 0.00000 0.00000 0.00000 2.63887 A35 1.02602 0.00000 0.00000 0.00000 0.00000 1.02602 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A42 2.36490 0.00000 0.00000 0.00000 0.00000 2.36490 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40282 0.00000 -0.00001 0.00000 -0.00001 2.40281 A50 1.70649 0.00000 0.00000 0.00000 0.00001 1.70650 A51 2.16365 0.00000 0.00000 0.00000 0.00000 2.16366 A52 2.00127 0.00000 0.00001 0.00001 0.00001 2.00128 A53 1.16559 0.00000 0.00000 0.00000 0.00000 1.16559 A54 2.12141 0.00000 0.00000 0.00000 0.00000 2.12140 A55 1.67201 0.00000 0.00000 0.00000 0.00000 1.67200 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77918 0.00000 0.00000 0.00000 0.00000 1.77918 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78524 0.00000 0.00000 0.00000 0.00000 1.78524 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81081 A67 1.80745 0.00000 0.00000 0.00000 0.00000 1.80745 A68 1.58725 0.00000 0.00000 0.00000 0.00000 1.58725 D1 -3.10491 0.00000 0.00000 0.00000 -0.00001 -3.10491 D2 -1.01446 0.00000 0.00000 0.00000 -0.00001 -1.01446 D3 1.08387 0.00000 0.00000 0.00000 -0.00001 1.08387 D4 1.11878 0.00000 0.00000 0.00000 0.00000 1.11877 D5 -3.07396 0.00000 0.00000 0.00000 0.00000 -3.07396 D6 -0.97563 0.00000 0.00000 0.00000 -0.00001 -0.97563 D7 -1.02097 0.00000 0.00000 0.00000 -0.00001 -1.02098 D8 1.06948 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-0.00001 1.22803 D27 -2.97133 0.00000 -0.00001 0.00000 -0.00001 -2.97134 D28 0.97075 0.00000 0.00000 0.00000 0.00001 0.97076 D29 -1.02217 0.00000 0.00000 0.00000 0.00001 -1.02216 D30 3.11499 0.00000 0.00000 0.00000 0.00000 3.11499 D31 3.05346 0.00000 0.00000 0.00000 0.00001 3.05347 D32 1.06055 0.00000 0.00000 0.00000 0.00001 1.06055 D33 -1.08548 0.00000 0.00000 0.00000 0.00000 -1.08548 D34 -1.13068 0.00000 0.00000 0.00000 0.00000 -1.13067 D35 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D36 1.01356 0.00000 0.00000 0.00000 0.00000 1.01356 D37 0.49373 0.00000 0.00000 0.00000 0.00000 0.49374 D38 -1.59978 0.00000 0.00000 0.00000 0.00000 -1.59977 D39 2.58651 0.00000 0.00000 0.00000 0.00001 2.58652 D40 0.04169 0.00000 0.00000 0.00000 0.00000 0.04168 D41 -1.39436 0.00000 0.00000 0.00000 0.00000 -1.39436 D42 -0.11727 0.00000 0.00010 0.00003 0.00013 -0.11713 D43 2.00325 0.00000 0.00010 0.00003 0.00013 2.00338 D44 -2.18969 0.00000 0.00011 0.00003 0.00013 -2.18955 D45 -0.75331 0.00000 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0.00000 -3.01757 D64 -0.03527 0.00000 0.00000 0.00000 0.00000 -0.03527 D65 -0.08789 0.00000 0.00000 0.00000 0.00001 -0.08789 D66 2.03994 0.00000 0.00001 0.00000 0.00001 2.03995 D67 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08919 D68 0.03865 0.00000 0.00000 0.00000 0.00000 0.03865 D69 -1.55367 0.00000 0.00000 0.00001 0.00001 -1.55366 D70 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 D71 0.57298 0.00000 0.00000 0.00001 0.00001 0.57299 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06900 0.00000 0.00000 0.00000 0.00000 -1.06900 D79 1.01819 0.00000 0.00000 0.00000 0.00000 1.01819 D80 3.11641 0.00000 0.00000 0.00000 0.00000 3.11641 D81 1.25537 0.00000 0.00000 -0.00001 -0.00001 1.25537 D82 -0.06739 0.00000 0.00000 0.00000 0.00000 -0.06739 D83 2.35772 0.00000 0.00000 0.00000 0.00000 2.35772 D84 -1.97161 0.00000 0.00000 0.00000 0.00000 -1.97161 D85 -3.01832 0.00000 0.00000 -0.00001 -0.00001 -3.01833 D86 -0.59321 0.00000 0.00000 -0.00001 -0.00001 -0.59322 D87 1.36065 0.00000 0.00000 -0.00001 -0.00001 1.36064 D88 0.05617 0.00000 0.00000 0.00000 0.00000 0.05617 D89 -2.36621 0.00000 0.00000 0.00000 -0.00001 -2.36621 D90 1.95682 0.00000 0.00000 0.00000 0.00000 1.95682 D91 3.06861 0.00000 0.00000 0.00000 0.00000 3.06861 D92 0.64623 0.00000 0.00000 0.00000 0.00000 0.64623 D93 -1.31393 0.00000 0.00000 0.00000 0.00000 -1.31393 D94 -0.25287 0.00000 0.00000 0.00000 0.00000 -0.25287 D95 -2.64666 0.00000 0.00000 0.00000 0.00000 -2.64666 D96 1.62692 0.00000 0.00000 0.00000 0.00000 1.62692 D97 1.10370 0.00000 0.00000 0.00000 0.00000 1.10370 D98 -2.78556 0.00000 0.00000 0.00000 0.00000 -2.78557 D99 -0.77916 0.00000 0.00000 0.00000 0.00000 -0.77916 D100 -0.05274 0.00000 0.00000 0.00000 0.00000 -0.05274 D101 2.34118 0.00000 0.00000 0.00000 0.00001 2.34118 D102 -1.93560 0.00000 0.00000 0.00000 0.00001 -1.93560 D103 -0.58574 0.00000 0.00000 0.00000 0.00001 -0.58573 D104 1.36469 0.00000 0.00000 0.00000 0.00001 1.36469 D105 -2.71391 0.00000 0.00000 0.00000 0.00001 -2.71390 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.115527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160868 -0.597220 -0.028732 2 6 0 0.105572 -2.343472 0.412519 3 1 0 1.084784 -2.646725 0.788606 4 1 0 -0.646073 -2.503231 1.187852 5 1 0 -0.148597 -2.934682 -0.469350 6 6 0 -1.470711 -0.073130 -0.593036 7 1 0 -2.179274 -0.122421 0.235704 8 1 0 -1.419877 0.951273 -0.965992 9 1 0 -1.805713 -0.731089 -1.397093 10 6 0 1.327245 -0.380219 -1.389156 11 1 0 1.497107 0.680356 -1.575371 12 1 0 2.269782 -0.868039 -1.151612 13 1 0 0.898839 -0.837514 -2.283547 14 6 0 0.627330 0.360793 1.436678 15 1 0 1.572142 -0.054786 1.788558 16 1 0 -0.132434 0.138715 2.193111 17 6 0 0.749946 1.870299 1.197605 18 1 0 -0.238326 2.290855 0.988500 19 1 0 1.374420 2.062217 0.322963 20 6 0 1.369856 2.567600 2.406800 21 1 0 2.370264 2.175432 2.609450 22 1 0 1.461494 3.642613 2.229923 23 1 0 0.762631 2.424122 3.306137 24 7 0 3.767598 0.096609 0.774142 25 8 0 3.852592 2.397589 -0.090587 26 8 0 3.256116 -1.988601 1.962805 27 16 0 4.653017 1.200698 0.037769 28 16 0 4.325520 -1.315450 1.256088 29 8 0 6.042519 1.290292 0.437242 30 8 0 5.675380 -1.342749 1.779224 31 9 0 4.730306 0.606574 -1.499693 32 9 0 4.443826 -2.150569 -0.165232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392097 1.091906 0.000000 4 H 2.400855 1.091620 1.782092 0.000000 5 H 2.398675 1.091707 1.785105 1.783242 0.000000 6 C 1.804206 2.941133 3.881092 3.123616 3.154642 7 H 2.402421 3.191371 4.163157 2.987565 3.539711 8 H 2.403132 3.883637 4.722026 4.143840 4.118671 9 H 2.399537 3.086663 4.099014 3.341735 2.909048 10 C 1.805070 2.931361 3.152536 3.878419 3.090216 11 H 2.410358 3.877062 4.102178 4.729043 4.123121 12 H 2.404521 3.050772 2.886588 4.080337 3.253468 13 H 2.384645 3.188409 3.570146 4.148732 2.964211 14 C 1.811850 2.938398 3.110373 3.144217 3.885249 15 H 2.363994 3.046702 2.820562 3.358006 4.043871 16 H 2.358859 3.064051 3.348571 2.873021 4.066292 17 C 2.817724 4.334449 4.547846 4.590940 5.164685 18 H 3.087895 4.682628 5.115688 4.815522 5.425828 19 H 2.944317 4.585639 4.740764 5.066925 5.283592 20 C 4.172476 5.449239 5.467083 5.591344 6.391639 21 H 4.419166 5.511427 5.312356 5.745355 6.475873 22 H 4.976881 6.401148 6.463364 6.580209 7.289670 23 H 4.540042 5.615577 5.670558 5.545303 6.618264 24 N 3.759589 4.415337 3.837132 5.139145 5.106035 25 O 4.754107 6.063904 5.820553 6.774247 6.677282 26 O 3.934808 3.529199 2.554712 4.011542 4.289816 27 S 4.839042 5.777614 5.300821 6.566744 6.357203 28 S 4.417119 4.424523 3.534573 5.111968 5.061302 29 O 6.194647 6.960760 6.340559 7.726026 7.549983 30 O 5.851013 5.821691 4.873935 6.454239 6.442751 31 F 4.949000 5.809258 5.395377 6.767512 6.116028 32 F 4.557987 4.380805 3.526916 5.278472 4.668798 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782148 1.779062 0.000000 10 C 2.925179 3.873281 3.081983 3.152554 0.000000 11 H 3.215691 4.176149 2.992246 3.596190 1.090114 12 H 3.864606 4.719607 4.118002 4.085178 1.087553 13 H 3.009465 4.041381 3.211254 2.848110 1.092055 14 C 2.951237 3.090769 3.211315 3.891293 3.004050 15 H 3.864101 4.060670 4.189496 4.692085 3.203708 16 H 3.098141 2.844150 3.506807 4.055366 3.902896 17 C 3.451757 3.671038 3.199046 4.475609 3.476988 18 H 3.099750 3.187143 2.647750 4.156911 3.903703 19 H 3.673354 4.172409 3.271651 4.568852 2.983131 20 C 4.903191 4.954411 4.665924 5.952747 4.806323 21 H 5.483159 5.622552 5.352338 6.476036 4.858816 22 H 5.511231 5.604247 5.075380 6.554324 5.412849 23 H 5.140781 4.956535 5.018337 6.218692 5.498081 24 N 5.416445 5.975213 5.537907 6.038307 3.295838 25 O 5.890200 6.545252 5.536885 6.596363 3.972389 26 O 5.704756 6.000747 6.251849 6.204222 4.188446 27 S 6.286540 6.962041 6.160340 6.892447 3.949199 28 S 6.209582 6.691550 6.563936 6.706182 4.106291 29 O 7.705129 8.344714 7.600747 8.309363 5.325425 30 O 7.635847 8.097359 7.946157 8.150452 5.465471 31 F 6.303700 7.161377 6.182912 6.672287 3.544969 32 F 6.283352 6.938269 6.681740 6.526036 3.787506 11 12 13 14 15 11 H 0.000000 12 H 1.781607 0.000000 13 H 1.778585 1.778115 0.000000 14 C 3.151361 3.302563 3.917873 0.000000 15 H 3.444137 3.129326 4.200957 1.090502 0.000000 16 H 4.141285 4.239265 4.696490 1.094874 1.762579 17 C 3.108635 3.914999 4.412804 1.533232 2.175128 18 H 3.489824 4.566103 4.667561 2.162259 3.069188 19 H 2.351227 3.400359 3.927915 2.166414 2.582394 20 C 4.408579 5.027502 5.815154 2.522396 2.701861 21 H 4.528839 4.839255 5.931640 2.775992 2.506937 22 H 4.822500 5.695094 6.384319 3.477846 3.725293 23 H 5.235389 5.742939 6.473128 2.787564 3.017174 24 N 3.319052 2.623457 4.295560 3.220254 2.423218 25 O 3.271358 3.780924 4.898941 4.108941 3.840023 26 O 4.768242 3.453709 4.991319 3.564685 2.570170 27 S 3.582282 3.372552 4.861756 4.343793 3.759427 28 S 4.472172 3.197382 4.949706 4.064359 3.074718 29 O 5.008334 4.627785 6.195781 5.584542 4.859996 30 O 5.727497 4.518101 6.291002 5.338745 4.300639 31 F 3.234926 2.889605 4.168927 5.051445 4.606950 32 F 4.322705 2.710036 4.333394 4.841352 4.056620 16 17 18 19 20 16 H 0.000000 17 C 2.183577 0.000000 18 H 2.468604 1.094200 0.000000 19 H 3.076998 1.091695 1.759593 0.000000 20 C 2.863917 1.527307 2.162039 2.144250 0.000000 21 H 3.253467 2.170678 3.073360 2.496506 1.093472 22 H 3.849580 2.170962 2.501554 2.478251 1.093314 23 H 2.695005 2.180089 2.528065 3.066690 1.094584 24 N 4.150361 3.525836 4.572537 3.129613 3.810582 25 O 5.118419 3.400571 4.232190 2.534726 3.525596 26 O 4.007591 4.664496 5.610181 4.758044 4.951169 27 S 5.354796 4.126444 5.100742 3.401874 4.273157 28 S 4.781837 4.789274 5.822863 4.581304 5.013797 29 O 6.522211 5.378279 6.383888 4.732871 5.229192 30 O 6.008056 5.909472 6.985717 5.675627 5.849976 31 F 6.123882 4.971487 5.806480 4.086923 5.513523 32 F 5.634248 5.627561 6.555905 5.235183 6.190780 21 22 23 24 25 21 H 0.000000 22 H 1.767067 0.000000 23 H 1.769662 1.769567 0.000000 24 N 3.105221 4.473428 4.567071 0.000000 25 O 3.088179 3.556993 4.591982 2.459571 0.000000 26 O 4.306048 5.916299 5.243485 2.454105 4.879637 27 S 3.574158 4.577587 5.226289 1.595376 1.445580 28 S 4.223845 5.808045 5.557092 1.592940 3.977920 29 O 4.357454 5.452789 6.115010 2.591070 2.510077 30 O 4.898026 6.543225 6.376197 2.592599 4.561675 31 F 4.991609 5.814869 6.491681 2.521348 2.442068 32 F 5.541912 6.942047 6.821245 2.527749 4.587032 26 27 28 29 30 26 O 0.000000 27 S 3.978532 0.000000 28 S 1.447828 2.814703 0.000000 29 O 4.565361 1.448559 3.226218 0.000000 30 O 2.510710 3.247617 1.447942 2.978021 0.000000 31 F 4.571330 1.650075 3.384133 2.437435 3.929926 32 F 2.442423 3.363920 1.652746 3.841655 2.439304 31 32 31 F 0.000000 32 F 3.076474 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627978 -0.451970 -0.369295 2 6 0 -2.733475 -2.198789 0.060414 3 1 0 -1.750574 -2.545140 0.386305 4 1 0 -3.452937 -2.335554 0.869923 5 1 0 -3.053686 -2.770542 -0.812734 6 6 0 -4.261942 0.143305 -0.849889 7 1 0 -4.931320 0.114641 0.011745 8 1 0 -4.187173 1.168413 -1.216827 9 1 0 -4.661821 -0.492628 -1.641932 10 6 0 -1.520359 -0.269081 -1.782805 11 1 0 -1.316353 0.785515 -1.968701 12 1 0 -0.588268 -0.796995 -1.594963 13 1 0 -2.009577 -0.699853 -2.658982 14 6 0 -2.052863 0.471945 1.079299 15 1 0 -1.110054 0.014997 1.381795 16 1 0 -2.783886 0.273430 1.869835 17 6 0 -1.880165 1.977515 0.846413 18 1 0 -2.859289 2.439797 0.688662 19 1 0 -1.291072 2.152537 -0.055881 20 6 0 -1.174883 2.637239 2.029634 21 1 0 -0.182795 2.202890 2.180574 22 1 0 -1.047905 3.709338 1.856962 23 1 0 -1.743592 2.509673 2.956139 24 7 0 1.038521 0.087249 0.263585 25 8 0 1.176037 2.391261 -0.586183 26 8 0 0.499754 -1.987076 1.459218 27 16 0 1.932024 1.161721 -0.506080 28 16 0 1.560657 -1.350913 0.706896 29 8 0 3.341606 1.191022 -0.173599 30 8 0 2.931826 -1.438010 1.163892 31 9 0 1.911015 0.580053 -2.050090 32 9 0 1.576292 -2.176166 -0.724984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015343 0.2832992 0.2394903 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1613332331 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0901583270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1138039361 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2438 744. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-06 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 8.77D-15 for 138. Iteration 2 A*A^-1 deviation from orthogonality is 5.34D-15 for 2057 611. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 584. Iteration 2 A^-1*A deviation from orthogonality is 4.78D-16 for 2415 743. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405945 A.U. after 4 cycles NFock= 4 Conv=0.83D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002342 0.000003673 0.000001054 2 6 -0.000006866 0.000004182 0.000001891 3 1 -0.000007948 0.000001398 0.000001566 4 1 -0.000007072 0.000006489 0.000002329 5 1 -0.000008989 0.000004368 0.000002260 6 6 -0.000001122 0.000008025 0.000001829 7 1 -0.000000808 0.000010400 0.000002091 8 1 0.000001527 0.000007652 0.000001145 9 1 -0.000003397 0.000008493 0.000002209 10 6 -0.000002438 -0.000000130 0.000000573 11 1 0.000000368 -0.000000820 -0.000000265 12 1 -0.000003444 -0.000002455 -0.000000144 13 1 -0.000004077 0.000000506 0.000000779 14 6 0.000001482 0.000003239 0.000000255 15 1 0.000000066 0.000000898 -0.000000020 16 1 0.000000877 0.000005602 0.000000902 17 6 0.000005492 0.000002301 -0.000000288 18 1 0.000006284 0.000005303 -0.000000088 19 1 0.000005092 0.000000729 -0.000001017 20 6 0.000007832 0.000001466 -0.000001031 21 1 0.000006852 -0.000001231 -0.000001363 22 1 0.000010754 0.000001123 -0.000001604 23 1 0.000007930 0.000003603 -0.000000618 24 7 -0.000000164 -0.000005656 -0.000000792 25 8 0.000006079 -0.000006996 -0.000002242 26 8 -0.000004594 -0.000004485 0.000000425 27 16 0.000002384 -0.000008477 -0.000001739 28 16 -0.000003381 -0.000007513 -0.000001006 29 8 0.000003460 -0.000012530 -0.000002828 30 8 -0.000003383 -0.000010867 -0.000001437 31 9 0.000000411 -0.000009966 -0.000002477 32 9 -0.000006864 -0.000008327 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012530 RMS 0.000004640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000088 Search for a local minimum. Step number 65 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 65 DE= 5.62D-09 DEPred=-1.12D-11 R=-5.04D+02 Trust test=-5.04D+02 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00006 0.00044 0.00049 0.00121 0.00130 Eigenvalues --- 0.00153 0.00192 0.00283 0.00340 0.00407 Eigenvalues --- 0.00425 0.00587 0.00921 0.01219 0.01931 Eigenvalues --- 0.02082 0.02296 0.03617 0.03664 0.04278 Eigenvalues --- 0.04506 0.04714 0.04997 0.05262 0.05360 Eigenvalues --- 0.05501 0.05600 0.05729 0.05804 0.06130 Eigenvalues --- 0.06221 0.06460 0.06791 0.07226 0.07554 Eigenvalues --- 0.08509 0.08915 0.09488 0.10169 0.10596 Eigenvalues --- 0.10935 0.10940 0.11241 0.11873 0.12498 Eigenvalues --- 0.13243 0.13893 0.14154 0.15524 0.15769 Eigenvalues --- 0.15969 0.15999 0.16065 0.16085 0.16354 Eigenvalues --- 0.16734 0.18264 0.19041 0.20711 0.23860 Eigenvalues --- 0.24621 0.24887 0.25181 0.25738 0.29497 Eigenvalues --- 0.29652 0.29760 0.32452 0.33550 0.34072 Eigenvalues --- 0.34254 0.34373 0.34545 0.34608 0.34647 Eigenvalues --- 0.34678 0.34690 0.34703 0.34718 0.34757 Eigenvalues --- 0.35011 0.35457 0.37115 0.41899 0.43563 Eigenvalues --- 0.47896 0.81049 0.89882 0.98750 1.00838 Eigenvalue 1 is 6.08D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.48919 -0.48784 -0.48605 -0.48458 0.08012 D39 D38 D37 D40 D23 1 -0.06798 -0.06693 -0.06610 0.06075 0.04389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-4.48893143D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.84951 -2.02691 0.09203 0.29308 -0.20771 Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82771 0.00000 0.00001 0.00001 0.00002 4.82773 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12123 0.00000 -0.00002 0.00000 -0.00003 5.12120 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57922 0.00000 -0.00001 -0.00001 -0.00002 4.57920 R20 4.85692 0.00000 0.00006 0.00003 0.00008 4.85700 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78994 0.00000 -0.00003 0.00001 -0.00002 4.78991 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 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0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92452 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90565 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98033 0.00000 0.00001 0.00001 0.00001 2.98035 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84718 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99879 0.00000 0.00000 0.00000 0.00000 1.99879 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94220 A33 2.24731 0.00000 0.00002 0.00001 0.00003 2.24734 A34 2.63887 0.00000 -0.00001 0.00000 -0.00001 2.63886 A35 1.02602 0.00000 -0.00001 0.00000 -0.00001 1.02601 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A42 2.36490 0.00000 0.00000 -0.00001 0.00000 2.36490 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88172 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40281 0.00000 -0.00002 -0.00001 -0.00003 2.40278 A50 1.70650 0.00000 0.00002 0.00001 0.00002 1.70653 A51 2.16366 0.00000 0.00000 0.00000 0.00000 2.16366 A52 2.00128 0.00000 0.00002 0.00000 0.00002 2.00131 A53 1.16559 0.00000 -0.00001 0.00000 -0.00001 1.16558 A54 2.12140 0.00000 0.00000 0.00000 0.00000 2.12140 A55 1.67200 0.00000 -0.00001 -0.00001 -0.00001 1.67199 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77918 0.00000 0.00000 0.00000 0.00000 1.77918 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78524 0.00000 0.00000 0.00000 0.00000 1.78524 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81081 A67 1.80745 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58725 0.00000 0.00000 0.00000 0.00000 1.58725 D1 -3.10491 0.00000 -0.00001 0.00000 -0.00001 -3.10492 D2 -1.01446 0.00000 -0.00001 0.00000 -0.00001 -1.01447 D3 1.08387 0.00000 -0.00001 0.00000 -0.00001 1.08386 D4 1.11877 0.00000 -0.00001 0.00000 -0.00001 1.11877 D5 -3.07396 0.00000 -0.00001 0.00000 -0.00001 -3.07397 D6 -0.97563 0.00000 -0.00001 0.00000 -0.00001 -0.97564 D7 -1.02098 0.00000 -0.00001 0.00000 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1.22803 0.00000 -0.00002 0.00000 -0.00002 1.22801 D27 -2.97134 0.00000 -0.00002 0.00000 -0.00002 -2.97136 D28 0.97076 0.00000 0.00001 0.00001 0.00002 0.97077 D29 -1.02216 0.00000 0.00001 0.00001 0.00002 -1.02214 D30 3.11499 0.00000 0.00001 0.00001 0.00002 3.11501 D31 3.05347 0.00000 0.00001 0.00001 0.00002 3.05349 D32 1.06055 0.00000 0.00001 0.00001 0.00002 1.06057 D33 -1.08548 0.00000 0.00001 0.00001 0.00002 -1.08547 D34 -1.13067 0.00000 0.00001 0.00001 0.00002 -1.13066 D35 -3.12359 0.00000 0.00001 0.00001 0.00001 -3.12357 D36 1.01356 0.00000 0.00001 0.00001 0.00001 1.01358 D37 0.49374 0.00000 0.00001 -0.00001 -0.00001 0.49373 D38 -1.59977 0.00000 0.00001 -0.00001 -0.00001 -1.59978 D39 2.58652 0.00000 0.00001 -0.00001 -0.00001 2.58651 D40 0.04168 0.00000 0.00000 0.00001 0.00001 0.04169 D41 -1.39436 0.00000 0.00001 0.00002 0.00003 -1.39433 D42 -0.11713 0.00000 0.00022 0.00001 0.00023 -0.11691 D43 2.00338 0.00000 0.00021 0.00001 0.00023 2.00361 D44 -2.18955 0.00000 0.00022 0.00001 0.00023 -2.18932 D45 -0.75344 0.00000 -0.00021 -0.00001 -0.00022 -0.75366 D46 1.23117 0.00000 -0.00001 0.00000 -0.00001 1.23116 D47 -0.42060 0.00000 -0.00002 -0.00001 -0.00003 -0.42063 D48 -3.07921 0.00000 -0.00001 0.00000 -0.00001 -3.07922 D49 1.55221 0.00000 -0.00002 -0.00001 -0.00003 1.55218 D50 -0.95263 0.00000 -0.00001 0.00000 -0.00001 -0.95264 D51 -2.60440 0.00000 -0.00002 -0.00001 -0.00003 -2.60443 D52 1.18393 0.00000 -0.00001 0.00000 -0.00001 1.18392 D53 -0.87073 0.00000 -0.00001 0.00000 -0.00001 -0.87074 D54 -2.97408 0.00000 -0.00001 -0.00001 -0.00001 -2.97410 D55 -2.99762 0.00000 -0.00001 -0.00001 -0.00001 -2.99764 D56 1.23090 0.00000 -0.00001 -0.00001 -0.00002 1.23089 D57 -0.87245 0.00000 -0.00001 -0.00001 -0.00001 -0.87246 D58 -0.90995 0.00000 -0.00001 0.00000 -0.00001 -0.90997 D59 -2.96461 0.00000 -0.00001 0.00000 -0.00001 -2.96463 D60 1.21522 0.00000 -0.00001 -0.00001 -0.00001 1.21521 D61 0.72024 0.00000 0.00001 0.00000 0.00000 0.72024 D62 -2.58065 0.00000 0.00002 0.00001 0.00002 -2.58063 D63 -3.01757 0.00000 0.00000 -0.00001 -0.00001 -3.01758 D64 -0.03527 0.00000 0.00001 0.00000 0.00001 -0.03526 D65 -0.08789 0.00000 0.00001 0.00001 0.00002 -0.08786 D66 2.03995 0.00000 0.00001 0.00002 0.00003 2.03998 D67 -2.08919 0.00000 -0.00001 -0.00001 -0.00001 -2.08920 D68 0.03865 0.00000 -0.00001 0.00000 -0.00001 0.03864 D69 -1.55366 0.00000 0.00002 0.00001 0.00003 -1.55363 D70 2.64896 0.00000 0.00002 0.00001 0.00002 2.64899 D71 0.57299 0.00000 0.00002 0.00001 0.00002 0.57302 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04974 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06900 0.00000 0.00000 0.00000 0.00000 -1.06900 D79 1.01819 0.00000 0.00000 0.00000 0.00000 1.01820 D80 3.11641 0.00000 0.00000 0.00000 0.00000 3.11641 D81 1.25537 0.00000 -0.00001 0.00000 -0.00001 1.25536 D82 -0.06739 0.00000 0.00000 0.00001 0.00001 -0.06739 D83 2.35772 0.00000 -0.00001 0.00001 0.00001 2.35772 D84 -1.97161 0.00000 0.00000 0.00001 0.00001 -1.97160 D85 -3.01833 0.00000 -0.00002 0.00000 -0.00002 -3.01834 D86 -0.59322 0.00000 -0.00002 0.00000 -0.00002 -0.59324 D87 1.36064 0.00000 -0.00002 0.00000 -0.00002 1.36062 D88 0.05617 0.00000 -0.00001 0.00000 -0.00001 0.05616 D89 -2.36621 0.00000 -0.00001 0.00000 -0.00001 -2.36623 D90 1.95682 0.00000 -0.00001 0.00000 -0.00001 1.95681 D91 3.06861 0.00000 0.00000 0.00000 0.00000 3.06861 D92 0.64623 0.00000 0.00000 0.00000 0.00000 0.64622 D93 -1.31393 0.00000 0.00000 0.00000 0.00000 -1.31393 D94 -0.25287 0.00000 0.00000 -0.00001 -0.00001 -0.25288 D95 -2.64666 0.00000 0.00001 -0.00001 -0.00001 -2.64666 D96 1.62692 0.00000 0.00001 -0.00001 0.00000 1.62691 D97 1.10370 0.00000 0.00000 0.00000 -0.00001 1.10369 D98 -2.78557 0.00000 0.00000 -0.00001 -0.00001 -2.78557 D99 -0.77916 0.00000 0.00000 -0.00001 -0.00001 -0.77917 D100 -0.05274 0.00000 0.00001 0.00000 0.00001 -0.05273 D101 2.34118 0.00000 0.00001 0.00000 0.00001 2.34120 D102 -1.93560 0.00000 0.00001 0.00000 0.00001 -1.93559 D103 -0.58573 0.00000 0.00001 0.00000 0.00001 -0.58573 D104 1.36469 0.00000 0.00001 0.00000 0.00001 1.36470 D105 -2.71390 0.00000 0.00001 0.00000 0.00001 -2.71389 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.638162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160871 -0.597218 -0.028730 2 6 0 0.105568 -2.343467 0.412529 3 1 0 1.084779 -2.646725 0.788613 4 1 0 -0.646075 -2.503217 1.187866 5 1 0 -0.148610 -2.934681 -0.469335 6 6 0 -1.470706 -0.073124 -0.593038 7 1 0 -2.179271 -0.122412 0.235699 8 1 0 -1.419867 0.951279 -0.965995 9 1 0 -1.805708 -0.731082 -1.397097 10 6 0 1.327248 -0.380222 -1.389155 11 1 0 1.497094 0.680353 -1.575386 12 1 0 2.269793 -0.868022 -1.151601 13 1 0 0.898851 -0.837540 -2.283538 14 6 0 0.627335 0.360798 1.436677 15 1 0 1.572154 -0.054772 1.788547 16 1 0 -0.132420 0.138713 2.193116 17 6 0 0.749937 1.870306 1.197603 18 1 0 -0.238338 2.290852 0.988494 19 1 0 1.374415 2.062227 0.322965 20 6 0 1.369834 2.567613 2.406800 21 1 0 2.370245 2.175454 2.609457 22 1 0 1.461463 3.642627 2.229924 23 1 0 0.762605 2.424130 3.306134 24 7 0 3.767612 0.096591 0.774152 25 8 0 3.852580 2.397574 -0.090568 26 8 0 3.256144 -1.988631 1.962796 27 16 0 4.653017 1.200691 0.037780 28 16 0 4.325540 -1.315473 1.256073 29 8 0 6.042519 1.290299 0.437250 30 8 0 5.675407 -1.342781 1.779188 31 9 0 4.730309 0.606576 -1.499685 32 9 0 4.443824 -2.150575 -0.165259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392099 1.091906 0.000000 4 H 2.400854 1.091620 1.782092 0.000000 5 H 2.398675 1.091707 1.785105 1.783241 0.000000 6 C 1.804207 2.941133 3.881094 3.123618 3.154639 7 H 2.402421 3.191370 4.163159 2.987565 3.539706 8 H 2.403131 3.883636 4.722027 4.143840 4.118671 9 H 2.399538 3.086666 4.099016 3.341743 2.909049 10 C 1.805070 2.931364 3.152539 3.878420 3.090224 11 H 2.410357 3.877065 4.102188 4.729043 4.123125 12 H 2.404522 3.050788 2.886603 4.080349 3.253496 13 H 2.384644 3.188399 3.570131 4.148725 2.964204 14 C 1.811850 2.938395 3.110376 3.144210 3.885248 15 H 2.363993 3.046707 2.820572 3.358011 4.043876 16 H 2.358859 3.064041 3.348563 2.873006 4.066283 17 C 2.817723 4.334447 4.547852 4.590930 5.164684 18 H 3.087889 4.682618 5.115687 4.815505 5.425818 19 H 2.944321 4.585644 4.740775 5.066923 5.283600 20 C 4.172476 5.449238 5.467094 5.591333 6.391640 21 H 4.419171 5.511433 5.312373 5.745351 6.475883 22 H 4.976881 6.401148 6.463376 6.580197 7.289672 23 H 4.540038 5.615570 5.670563 5.545285 6.618257 24 N 3.759598 4.415339 3.837133 5.139143 5.106042 25 O 4.754084 6.063882 5.820536 6.774218 6.677269 26 O 3.934835 3.529216 2.554725 4.011562 4.289828 27 S 4.839037 5.777611 5.300820 6.566735 6.357208 28 S 4.417134 4.424534 3.534584 5.111980 5.061312 29 O 6.194646 6.960765 6.340568 7.726026 7.549995 30 O 5.851029 5.821704 4.873949 6.454254 6.442761 31 F 4.948999 5.809263 5.395384 6.767513 6.116041 32 F 4.557987 4.380811 3.526928 5.278481 4.668804 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781453 0.000000 9 H 1.091626 1.782148 1.779062 0.000000 10 C 2.925176 3.873279 3.081980 3.152552 0.000000 11 H 3.215676 4.176137 2.992226 3.596170 1.090114 12 H 3.864607 4.719609 4.117997 4.085185 1.087553 13 H 3.009472 4.041386 3.211268 2.848114 1.092055 14 C 2.951238 3.090772 3.211314 3.891295 3.004049 15 H 3.864102 4.060678 4.189491 4.692087 3.203699 16 H 3.098151 2.844163 3.506817 4.055375 3.902895 17 C 3.451749 3.671028 3.199034 4.475602 3.476993 18 H 3.099734 3.187124 2.647733 4.156895 3.903704 19 H 3.673349 4.172403 3.271641 4.568848 2.983142 20 C 4.903182 4.954398 4.665910 5.952739 4.806331 21 H 5.483154 5.622544 5.352327 6.476033 4.858829 22 H 5.511219 5.604230 5.075364 6.554313 5.412861 23 H 5.140768 4.956519 5.018323 6.218680 5.498086 24 N 5.416455 5.975225 5.537919 6.038317 3.295849 25 O 5.890178 6.545227 5.536862 6.596342 3.972377 26 O 5.704785 6.000782 6.251878 6.204246 4.188460 27 S 6.286535 6.962035 6.160332 6.892442 3.949199 28 S 6.209598 6.691571 6.563951 6.706193 4.106297 29 O 7.705126 8.344712 7.600740 8.309361 5.325427 30 O 7.635864 8.097384 7.946172 8.150463 5.465473 31 F 6.303696 7.161374 6.182904 6.672284 3.544969 32 F 6.283348 6.938271 6.681732 6.526027 3.787494 11 12 13 14 15 11 H 0.000000 12 H 1.781607 0.000000 13 H 1.778587 1.778115 0.000000 14 C 3.151367 3.302552 3.917874 0.000000 15 H 3.444138 3.129304 4.200945 1.090502 0.000000 16 H 4.141291 4.239254 4.696491 1.094874 1.762580 17 C 3.108649 3.914992 4.412816 1.533232 2.175127 18 H 3.489829 4.566093 4.667572 2.162259 3.069188 19 H 2.351246 3.400353 3.927934 2.166412 2.582386 20 C 4.408600 5.027498 5.815167 2.522395 2.701865 21 H 4.528866 4.839255 5.931655 2.775991 2.506940 22 H 4.822522 5.695091 6.384338 3.477846 3.725296 23 H 5.235405 5.742933 6.473136 2.787563 3.017183 24 N 3.319090 2.623445 4.295563 3.220262 2.423210 25 O 3.271367 3.780889 4.898938 4.108910 3.839976 26 O 4.768277 3.453711 4.991312 3.564725 2.570214 27 S 3.582305 3.372530 4.861756 4.343783 3.759400 28 S 4.472201 3.197374 4.949693 4.064385 3.074740 29 O 5.008356 4.627770 6.195781 5.584537 4.859978 30 O 5.727524 4.518088 6.290985 5.338776 4.300667 31 F 3.234942 2.889591 4.168928 5.051437 4.606928 32 F 4.322710 2.710022 4.333359 4.841361 4.056628 16 17 18 19 20 16 H 0.000000 17 C 2.183578 0.000000 18 H 2.468609 1.094200 0.000000 19 H 3.076999 1.091695 1.759594 0.000000 20 C 2.863911 1.527307 2.162038 2.144250 0.000000 21 H 3.253457 2.170678 3.073360 2.496506 1.093472 22 H 3.849576 2.170962 2.501554 2.478253 1.093314 23 H 2.694997 2.180088 2.528064 3.066690 1.094585 24 N 4.150360 3.525867 4.572566 3.129646 3.810621 25 O 5.118388 3.400557 4.232183 2.534713 3.525591 26 O 4.007620 4.664546 5.610227 4.758089 4.951229 27 S 5.354781 4.126452 5.100751 3.401883 4.273175 28 S 4.781853 4.789315 5.822900 4.581341 5.013854 29 O 6.522200 5.378287 6.383898 4.732878 5.229211 30 O 6.008079 5.909519 6.985761 5.675667 5.850046 31 F 6.123872 4.971492 5.806485 4.086930 5.513537 32 F 5.634251 5.627581 6.555917 5.235201 6.190816 21 22 23 24 25 21 H 0.000000 22 H 1.767068 0.000000 23 H 1.769662 1.769567 0.000000 24 N 3.105262 4.473474 4.567104 0.000000 25 O 3.088169 3.557004 4.591975 2.459569 0.000000 26 O 4.306111 5.916360 5.243544 2.454105 4.879635 27 S 3.574176 4.577615 5.226303 1.595375 1.445580 28 S 4.223908 5.808105 5.557147 1.592940 3.977921 29 O 4.357474 5.452817 6.115028 2.591070 2.510077 30 O 4.898104 6.543300 6.376269 2.592599 4.561682 31 F 4.991625 5.814890 6.491692 2.521349 2.442067 32 F 5.541958 6.942086 6.821280 2.527748 4.587026 26 27 28 29 30 26 O 0.000000 27 S 3.978532 0.000000 28 S 1.447828 2.814705 0.000000 29 O 4.565365 1.448559 3.226226 0.000000 30 O 2.510710 3.247619 1.447942 2.978032 0.000000 31 F 4.571327 1.650074 3.384126 2.437435 3.929912 32 F 2.442422 3.363922 1.652746 3.841673 2.439303 31 32 31 F 0.000000 32 F 3.076466 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627973 -0.451993 -0.369291 2 6 0 -2.733459 -2.198806 0.060441 3 1 0 -1.750556 -2.545150 0.386334 4 1 0 -3.452918 -2.335563 0.869954 5 1 0 -3.053671 -2.770574 -0.812697 6 6 0 -4.261941 0.143264 -0.849896 7 1 0 -4.931322 0.114605 0.011734 8 1 0 -4.187178 1.168370 -1.216844 9 1 0 -4.661812 -0.492678 -1.641936 10 6 0 -1.520355 -0.269110 -1.782801 11 1 0 -1.316376 0.785488 -1.968721 12 1 0 -0.588249 -0.796992 -1.594944 13 1 0 -2.009559 -0.699917 -2.658969 14 6 0 -2.052867 0.471944 1.079293 15 1 0 -1.110047 0.015016 1.381785 16 1 0 -2.783881 0.273420 1.869835 17 6 0 -1.880199 1.977515 0.846395 18 1 0 -2.859331 2.439776 0.688633 19 1 0 -1.291103 2.152539 -0.055898 20 6 0 -1.174939 2.637264 2.029613 21 1 0 -0.182843 2.202936 2.180565 22 1 0 -1.047981 3.709364 1.856933 23 1 0 -1.743652 2.509695 2.956116 24 7 0 1.038530 0.087249 0.263596 25 8 0 1.175997 2.391260 -0.586180 26 8 0 0.499796 -1.987085 1.459227 27 16 0 1.932010 1.161736 -0.506075 28 16 0 1.560684 -1.350909 0.706895 29 8 0 3.341591 1.191068 -0.173596 30 8 0 2.931860 -1.437996 1.163873 31 9 0 1.911012 0.580063 -2.050083 32 9 0 1.576308 -2.176156 -0.724989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015331 0.2832989 0.2394892 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1599444201 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0887696762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1124153761 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 2423 1035. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 128. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-06 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 9.55D-15 for 890. Iteration 2 A*A^-1 deviation from orthogonality is 1.16D-14 for 1147 295. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 600. Iteration 2 A^-1*A deviation from orthogonality is 4.16D-16 for 1402 1215. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405944 A.U. after 5 cycles NFock= 5 Conv=0.31D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002270 0.000003735 0.000001004 2 6 -0.000006956 0.000003836 0.000001799 3 1 -0.000007942 0.000001639 0.000001563 4 1 -0.000007048 0.000006517 0.000002327 5 1 -0.000008950 0.000004422 0.000002246 6 6 -0.000001199 0.000008168 0.000001791 7 1 -0.000000796 0.000010361 0.000002127 8 1 0.000001487 0.000007621 0.000001179 9 1 -0.000003390 0.000008438 0.000002227 10 6 -0.000002304 -0.000000087 0.000000747 11 1 0.000000302 -0.000000877 -0.000000311 12 1 -0.000003634 -0.000002607 -0.000000135 13 1 -0.000004050 0.000000664 0.000000674 14 6 0.000001602 0.000003267 0.000000206 15 1 0.000000081 0.000000769 0.000000102 16 1 0.000000885 0.000005660 0.000000909 17 6 0.000005629 0.000002220 -0.000000349 18 1 0.000006280 0.000005319 -0.000000055 19 1 0.000004855 0.000000755 -0.000001053 20 6 0.000007853 0.000001460 -0.000000976 21 1 0.000006848 -0.000001219 -0.000001368 22 1 0.000010760 0.000001112 -0.000001614 23 1 0.000007946 0.000003609 -0.000000613 24 7 -0.000000455 -0.000005562 -0.000000865 25 8 0.000006015 -0.000006657 -0.000002278 26 8 -0.000004483 -0.000004453 0.000000506 27 16 0.000002556 -0.000008595 -0.000001675 28 16 -0.000003415 -0.000007702 -0.000000912 29 8 0.000003612 -0.000012538 -0.000002761 30 8 -0.000003453 -0.000010845 -0.000001484 31 9 0.000000429 -0.000010042 -0.000002566 32 9 -0.000006797 -0.000008386 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012538 RMS 0.000004643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000734 RMS 0.000000108 Search for a local minimum. Step number 66 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 DE= 1.28D-08 DEPred=-1.64D-11 R=-7.83D+02 Trust test=-7.83D+02 RLast= 4.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00042 0.00050 0.00102 0.00126 Eigenvalues --- 0.00154 0.00175 0.00264 0.00337 0.00400 Eigenvalues --- 0.00431 0.00523 0.00874 0.01205 0.01719 Eigenvalues --- 0.02116 0.02283 0.03607 0.03636 0.04218 Eigenvalues --- 0.04504 0.04550 0.04960 0.05243 0.05420 Eigenvalues --- 0.05502 0.05596 0.05711 0.05793 0.06112 Eigenvalues --- 0.06203 0.06519 0.06767 0.07356 0.07739 Eigenvalues --- 0.08681 0.08857 0.09469 0.10292 0.10650 Eigenvalues --- 0.10883 0.11104 0.11270 0.11968 0.12632 Eigenvalues --- 0.13346 0.13886 0.14150 0.15529 0.15763 Eigenvalues --- 0.15970 0.16046 0.16069 0.16146 0.16401 Eigenvalues --- 0.16731 0.18246 0.19022 0.20718 0.23885 Eigenvalues --- 0.24712 0.24879 0.25192 0.25796 0.29480 Eigenvalues --- 0.29649 0.29743 0.32526 0.33578 0.34075 Eigenvalues --- 0.34252 0.34373 0.34536 0.34603 0.34647 Eigenvalues --- 0.34678 0.34683 0.34702 0.34720 0.34759 Eigenvalues --- 0.35005 0.35424 0.37006 0.41935 0.43671 Eigenvalues --- 0.48045 0.80970 0.90252 0.98634 1.01298 Eigenvalue 1 is 5.50D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.49207 -0.49012 -0.48800 -0.48653 0.06233 D39 D38 D37 D40 D23 1 -0.05432 -0.05299 -0.05237 0.04883 0.04451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-6.06359342D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.28053 -1.06342 -0.46373 -0.04452 0.29115 Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82773 0.00000 0.00003 0.00005 0.00008 4.82781 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12120 0.00000 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0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90746 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89746 0.00000 0.00000 0.00000 0.00000 1.89746 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88987 A5 1.90942 0.00000 0.00000 0.00000 0.00000 1.90942 A6 1.96020 0.00000 0.00000 0.00000 0.00000 1.96020 A7 1.90283 0.00000 0.00001 0.00000 0.00001 1.90283 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91412 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.58485 0.00000 0.00001 0.00000 0.00001 2.58485 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91009 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 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-0.00001 -0.77918 D100 -0.05273 0.00000 0.00001 0.00001 0.00002 -0.05270 D101 2.34120 0.00000 0.00001 0.00001 0.00003 2.34122 D102 -1.93559 0.00000 0.00001 0.00001 0.00003 -1.93556 D103 -0.58573 0.00000 0.00001 0.00001 0.00002 -0.58571 D104 1.36470 0.00000 0.00001 0.00001 0.00002 1.36472 D105 -2.71389 0.00000 0.00001 0.00001 0.00002 -2.71387 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.457050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160875 -0.597214 -0.028728 2 6 0 0.105559 -2.343460 0.412536 3 1 0 1.084765 -2.646731 0.788623 4 1 0 -0.646087 -2.503201 1.187873 5 1 0 -0.148624 -2.934676 -0.469325 6 6 0 -1.470698 -0.073114 -0.593042 7 1 0 -2.179265 -0.122392 0.235694 8 1 0 -1.419852 0.951286 -0.966006 9 1 0 -1.805704 -0.731075 -1.397098 10 6 0 1.327255 -0.380224 -1.389151 11 1 0 1.497085 0.680351 -1.575398 12 1 0 2.269808 -0.868003 -1.151585 13 1 0 0.898870 -0.837566 -2.283528 14 6 0 0.627341 0.360804 1.436676 15 1 0 1.572169 -0.054756 1.788537 16 1 0 -0.132405 0.138709 2.193122 17 6 0 0.749924 1.870313 1.197604 18 1 0 -0.238357 2.290846 0.988493 19 1 0 1.374401 2.062242 0.322966 20 6 0 1.369808 2.567628 2.406802 21 1 0 2.370223 2.175481 2.609461 22 1 0 1.461423 3.642643 2.229926 23 1 0 0.762579 2.424136 3.306134 24 7 0 3.767629 0.096570 0.774168 25 8 0 3.852554 2.397549 -0.090563 26 8 0 3.256193 -1.988667 1.962801 27 16 0 4.653014 1.200682 0.037790 28 16 0 4.325569 -1.315500 1.256057 29 8 0 6.042514 1.290317 0.437262 30 8 0 5.675451 -1.342815 1.779134 31 9 0 4.730319 0.606562 -1.499673 32 9 0 4.443812 -2.150584 -0.165287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801985 0.000000 3 H 2.392103 1.091906 0.000000 4 H 2.400853 1.091620 1.782091 0.000000 5 H 2.398675 1.091707 1.785103 1.783240 0.000000 6 C 1.804207 2.941131 3.881095 3.123615 3.154635 7 H 2.402422 3.191370 4.163162 2.987563 3.539703 8 H 2.403131 3.883634 4.722029 4.143837 4.118666 9 H 2.399538 3.086663 4.099015 3.341738 2.909043 10 C 1.805070 2.931367 3.152547 3.878422 3.090230 11 H 2.410356 3.877069 4.102204 4.729044 4.123126 12 H 2.404523 3.050806 2.886625 4.080364 3.253525 13 H 2.384644 3.188389 3.570119 4.148717 2.964194 14 C 1.811850 2.938395 3.110382 3.144208 3.885247 15 H 2.363993 3.046718 2.820590 3.358026 4.043885 16 H 2.358859 3.064029 3.348551 2.872992 4.066274 17 C 2.817722 4.334446 4.547864 4.590922 5.164683 18 H 3.087882 4.682606 5.115688 4.815483 5.425805 19 H 2.944323 4.585651 4.740796 5.066922 5.283608 20 C 4.172476 5.449239 5.467110 5.591326 6.391642 21 H 4.419175 5.511444 5.312400 5.745356 6.475896 22 H 4.976880 6.401149 6.463394 6.580188 7.289673 23 H 4.540034 5.615564 5.670570 5.545270 6.618251 24 N 3.759608 4.415346 3.837144 5.139149 5.106052 25 O 4.754043 6.063848 5.820514 6.774180 6.677238 26 O 3.934885 3.529262 2.554768 4.011614 4.289866 27 S 4.839026 5.777606 5.300824 6.566727 6.357207 28 S 4.417158 4.424558 3.534612 5.112009 5.061331 29 O 6.194643 6.960775 6.340590 7.726032 7.550010 30 O 5.851054 5.821733 4.873983 6.454295 6.442782 31 F 4.948998 5.809267 5.395394 6.767516 6.116050 32 F 4.557978 4.380813 3.526940 5.278490 4.668802 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781453 0.000000 9 H 1.091626 1.782148 1.779062 0.000000 10 C 2.925175 3.873278 3.081975 3.152553 0.000000 11 H 3.215660 4.176123 2.992204 3.596154 1.090114 12 H 3.864609 4.719611 4.117990 4.085195 1.087553 13 H 3.009482 4.041395 3.211281 2.848125 1.092055 14 C 2.951239 3.090772 3.211316 3.891295 3.004048 15 H 3.864103 4.060684 4.189488 4.692089 3.203687 16 H 3.098162 2.844176 3.506835 4.055383 3.902894 17 C 3.451736 3.671006 3.199022 4.475592 3.477000 18 H 3.099713 3.187090 2.647719 4.156876 3.903709 19 H 3.673337 4.172383 3.271623 4.568840 2.983154 20 C 4.903168 4.954376 4.665897 5.952728 4.806340 21 H 5.483146 5.622530 5.352316 6.476029 4.858839 22 H 5.511201 5.604200 5.075345 6.554299 5.412872 23 H 5.140755 4.956496 5.018313 6.218667 5.498090 24 N 5.416468 5.975237 5.537933 6.038330 3.295862 25 O 5.890133 6.545181 5.536817 6.596302 3.972340 26 O 5.704838 6.000840 6.251930 6.204293 4.188493 27 S 6.286522 6.962021 6.160317 6.892432 3.949190 28 S 6.209622 6.691601 6.563973 6.706213 4.106307 29 O 7.705117 8.344701 7.600724 8.309358 5.325426 30 O 7.635889 8.097420 7.946195 8.150481 5.465475 31 F 6.303694 7.161371 6.182899 6.672285 3.544969 32 F 6.283335 6.938264 6.681715 6.526011 3.787472 11 12 13 14 15 11 H 0.000000 12 H 1.781606 0.000000 13 H 1.778589 1.778115 0.000000 14 C 3.151374 3.302538 3.917874 0.000000 15 H 3.444136 3.129279 4.200932 1.090502 0.000000 16 H 4.141299 4.239240 4.696492 1.094874 1.762580 17 C 3.108665 3.914985 4.412830 1.533232 2.175127 18 H 3.489841 4.566087 4.667586 2.162259 3.069189 19 H 2.351268 3.400352 3.927954 2.166412 2.582380 20 C 4.408620 5.027492 5.815180 2.522395 2.701869 21 H 4.528889 4.839251 5.931667 2.775990 2.506944 22 H 4.822545 5.695089 6.384356 3.477846 3.725298 23 H 5.235422 5.742924 6.473144 2.787562 3.017191 24 N 3.319131 2.623432 4.295566 3.220272 2.423198 25 O 3.271351 3.780831 4.898909 4.108868 3.839918 26 O 4.768330 3.453728 4.991324 3.564783 2.570276 27 S 3.582319 3.372498 4.861746 4.343768 3.759368 28 S 4.472235 3.197366 4.949682 4.064420 3.074772 29 O 5.008372 4.627753 6.195777 5.584526 4.859954 30 O 5.727550 4.518071 6.290964 5.338821 4.300710 31 F 3.234963 2.889572 4.168925 5.051433 4.606905 32 F 4.322709 2.709999 4.333310 4.841365 4.056632 16 17 18 19 20 16 H 0.000000 17 C 2.183578 0.000000 18 H 2.468613 1.094200 0.000000 19 H 3.076999 1.091696 1.759595 0.000000 20 C 2.863905 1.527307 2.162037 2.144250 0.000000 21 H 3.253449 2.170678 3.073360 2.496507 1.093472 22 H 3.849571 2.170962 2.501553 2.478253 1.093314 23 H 2.694990 2.180087 2.528062 3.066689 1.094585 24 N 4.150358 3.525905 4.572604 3.129695 3.810665 25 O 5.118347 3.400539 4.232175 2.534695 3.525590 26 O 4.007664 4.664615 5.610292 4.758157 4.951303 27 S 5.354762 4.126462 5.100765 3.401899 4.273195 28 S 4.781877 4.789370 5.822950 4.581396 5.013923 29 O 6.522183 5.378292 6.383906 4.732886 5.229225 30 O 6.008119 5.909584 6.985823 5.675726 5.850136 31 F 6.123864 4.971511 5.806507 4.086956 5.513562 32 F 5.634246 5.627602 6.555930 5.235225 6.190854 21 22 23 24 25 21 H 0.000000 22 H 1.767068 0.000000 23 H 1.769662 1.769567 0.000000 24 N 3.105305 4.473528 4.567138 0.000000 25 O 3.088163 3.557027 4.591972 2.459568 0.000000 26 O 4.306186 5.916435 5.243613 2.454105 4.879635 27 S 3.574193 4.577651 5.226318 1.595375 1.445580 28 S 4.223983 5.808179 5.557211 1.592940 3.977922 29 O 4.357486 5.452841 6.115038 2.591069 2.510077 30 O 4.898202 6.543397 6.376360 2.592599 4.561693 31 F 4.991648 5.814927 6.491712 2.521352 2.442068 32 F 5.542007 6.942131 6.821313 2.527746 4.587013 26 27 28 29 30 26 O 0.000000 27 S 3.978533 0.000000 28 S 1.447828 2.814706 0.000000 29 O 4.565369 1.448559 3.226238 0.000000 30 O 2.510711 3.247619 1.447942 2.978043 0.000000 31 F 4.571322 1.650075 3.384109 2.437435 3.929875 32 F 2.442421 3.363925 1.652745 3.841707 2.439303 31 32 31 F 0.000000 32 F 3.076447 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627967 -0.452023 -0.369286 2 6 0 -2.733441 -2.198831 0.060469 3 1 0 -1.750538 -2.545169 0.386368 4 1 0 -3.452901 -2.335581 0.869982 5 1 0 -3.053649 -2.770612 -0.812662 6 6 0 -4.261939 0.143212 -0.849905 7 1 0 -4.931323 0.114562 0.011724 8 1 0 -4.187183 1.168313 -1.216869 9 1 0 -4.661803 -0.492746 -1.641936 10 6 0 -1.520347 -0.269143 -1.782795 11 1 0 -1.316400 0.785456 -1.968740 12 1 0 -0.588225 -0.796991 -1.594920 13 1 0 -2.009532 -0.699991 -2.658953 14 6 0 -2.052874 0.471937 1.079287 15 1 0 -1.110039 0.015037 1.381774 16 1 0 -2.783877 0.273400 1.869836 17 6 0 -1.880247 1.977511 0.846376 18 1 0 -2.859391 2.439744 0.688608 19 1 0 -1.291152 2.152543 -0.055915 20 6 0 -1.175009 2.637289 2.029592 21 1 0 -0.182902 2.202990 2.180551 22 1 0 -1.048080 3.709392 1.856903 23 1 0 -1.743722 2.509713 2.956093 24 7 0 1.038540 0.087252 0.263613 25 8 0 1.175932 2.391255 -0.586194 26 8 0 0.499865 -1.987093 1.459251 27 16 0 1.931986 1.161757 -0.506072 28 16 0 1.560725 -1.350900 0.706895 29 8 0 3.341565 1.191140 -0.173589 30 8 0 2.931914 -1.437971 1.163836 31 9 0 1.911012 0.580064 -2.050073 32 9 0 1.576322 -2.176142 -0.724992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015316 0.2832985 0.2394879 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1582197134 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0870451798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1106909968 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2438. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2434 740. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 9.62D-06 for 2033 2004. Iteration 2 A*A^-1 deviation from unit magnitude is 9.10D-15 for 128. Iteration 2 A*A^-1 deviation from orthogonality is 9.21D-15 for 1550 151. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 133. Iteration 2 A^-1*A deviation from orthogonality is 5.94D-16 for 2057 611. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405942 A.U. after 5 cycles NFock= 5 Conv=0.56D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002197 0.000003818 0.000000958 2 6 -0.000007099 0.000003378 0.000001677 3 1 -0.000007819 0.000002068 0.000001600 4 1 -0.000007000 0.000006555 0.000002344 5 1 -0.000008917 0.000004460 0.000002253 6 6 -0.000001269 0.000008303 0.000001709 7 1 -0.000000780 0.000010317 0.000002154 8 1 0.000001457 0.000007595 0.000001232 9 1 -0.000003380 0.000008413 0.000002246 10 6 -0.000002245 -0.000000147 0.000000910 11 1 0.000000229 -0.000000929 -0.000000346 12 1 -0.000003797 -0.000002740 -0.000000168 13 1 -0.000004052 0.000000833 0.000000584 14 6 0.000001587 0.000003186 0.000000254 15 1 0.000000144 0.000000591 0.000000129 16 1 0.000000913 0.000005703 0.000000921 17 6 0.000005747 0.000002290 -0.000000379 18 1 0.000006286 0.000005333 -0.000000018 19 1 0.000004664 0.000000715 -0.000001138 20 6 0.000007888 0.000001472 -0.000000907 21 1 0.000006843 -0.000001212 -0.000001382 22 1 0.000010769 0.000001104 -0.000001608 23 1 0.000007955 0.000003607 -0.000000614 24 7 -0.000000686 -0.000005613 -0.000001102 25 8 0.000006120 -0.000006485 -0.000002217 26 8 -0.000004430 -0.000004333 0.000000542 27 16 0.000002835 -0.000008731 -0.000001673 28 16 -0.000003509 -0.000007821 -0.000000745 29 8 0.000003616 -0.000012414 -0.000002839 30 8 -0.000003548 -0.000010888 -0.000001553 31 9 0.000000388 -0.000009964 -0.000002418 32 9 -0.000006712 -0.000008464 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012414 RMS 0.000004646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000124 Search for a local minimum. Step number 67 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 67 DE= 1.77D-08 DEPred=-2.46D-11 R=-7.22D+02 Trust test=-7.22D+02 RLast= 5.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00039 0.00047 0.00089 0.00134 Eigenvalues --- 0.00155 0.00167 0.00258 0.00331 0.00392 Eigenvalues --- 0.00435 0.00483 0.00857 0.01200 0.01639 Eigenvalues --- 0.02126 0.02268 0.03583 0.03617 0.04026 Eigenvalues --- 0.04465 0.04512 0.04962 0.05236 0.05445 Eigenvalues --- 0.05503 0.05590 0.05672 0.05817 0.06095 Eigenvalues --- 0.06184 0.06582 0.06760 0.07331 0.07890 Eigenvalues --- 0.08637 0.08821 0.09353 0.10363 0.10716 Eigenvalues --- 0.10878 0.11206 0.11297 0.12051 0.12655 Eigenvalues --- 0.13593 0.13867 0.14149 0.15591 0.15760 Eigenvalues --- 0.15972 0.16047 0.16072 0.16190 0.16381 Eigenvalues --- 0.16767 0.18241 0.19014 0.20682 0.23962 Eigenvalues --- 0.24726 0.24922 0.25231 0.25861 0.29435 Eigenvalues --- 0.29569 0.29787 0.32565 0.33555 0.34076 Eigenvalues --- 0.34252 0.34373 0.34525 0.34601 0.34649 Eigenvalues --- 0.34676 0.34679 0.34702 0.34722 0.34766 Eigenvalues --- 0.34991 0.35392 0.36924 0.40634 0.43875 Eigenvalues --- 0.48295 0.81082 0.90720 0.98489 1.01408 Eigenvalue 1 is 5.39D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.49163 -0.49158 -0.48900 -0.48800 0.05514 D39 D38 D37 D40 D23 1 -0.05029 -0.04915 -0.04841 0.04586 0.04429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-7.18710405D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.56416 0.64784 -2.45067 0.31001 0.92866 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82781 0.00000 0.00006 0.00002 0.00008 4.82789 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12116 0.00000 -0.00002 -0.00001 -0.00003 5.12112 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57918 0.00000 -0.00003 -0.00001 -0.00003 4.57915 R20 4.85712 0.00000 0.00011 0.00001 0.00012 4.85723 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78988 0.00000 0.00001 -0.00001 0.00000 4.78988 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89746 0.00000 0.00000 0.00000 0.00000 1.89746 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88987 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90942 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96020 0.00000 0.00000 0.00000 0.00000 1.96020 A7 1.90283 0.00000 0.00001 0.00000 0.00001 1.90284 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.58485 0.00000 0.00001 0.00000 0.00001 2.58487 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91009 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A22 1.88959 0.00000 0.00000 0.00000 0.00000 1.88959 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90565 0.00000 0.00000 0.00000 0.00000 1.90565 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98036 0.00000 0.00002 0.00000 0.00001 2.98037 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94220 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24737 0.00000 0.00003 0.00000 0.00004 2.24740 A34 2.63886 0.00000 -0.00001 0.00000 -0.00001 2.63885 A35 1.02600 0.00000 -0.00001 0.00000 -0.00001 1.02599 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92028 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A42 2.36489 0.00000 -0.00002 0.00000 -0.00002 2.36487 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A46 1.88172 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40275 0.00000 -0.00002 0.00000 -0.00003 2.40272 A50 1.70656 0.00000 0.00003 0.00000 0.00003 1.70659 A51 2.16366 0.00000 0.00000 0.00000 0.00000 2.16366 A52 2.00134 0.00000 0.00002 0.00000 0.00003 2.00137 A53 1.16556 0.00000 -0.00001 0.00000 -0.00002 1.16555 A54 2.12139 0.00000 0.00000 0.00000 -0.00001 2.12138 A55 1.67197 0.00000 -0.00002 0.00000 -0.00002 1.67195 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78523 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81081 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58726 0.00000 0.00001 0.00001 0.00001 1.58727 D1 -3.10492 0.00000 0.00000 0.00001 0.00001 -3.10491 D2 -1.01447 0.00000 0.00000 0.00001 0.00001 -1.01446 D3 1.08386 0.00000 0.00000 0.00001 0.00001 1.08387 D4 1.11877 0.00000 0.00000 0.00001 0.00001 1.11878 D5 -3.07397 0.00000 0.00000 0.00001 0.00001 -3.07395 D6 -0.97564 0.00000 0.00000 0.00001 0.00001 -0.97563 D7 -1.02098 0.00000 0.00000 0.00001 0.00001 -1.02097 D8 1.06947 0.00000 0.00000 0.00001 0.00001 1.06948 D9 -3.11539 0.00000 0.00000 0.00001 0.00001 -3.11538 D10 1.15285 0.00000 0.00001 0.00001 0.00002 1.15287 D11 -3.03281 0.00000 0.00001 0.00001 0.00002 -3.03279 D12 -0.94258 0.00000 0.00001 0.00001 0.00002 -0.94257 D13 -3.06609 0.00000 0.00001 0.00001 0.00002 -3.06607 D14 -0.96857 0.00000 0.00001 0.00001 0.00002 -0.96855 D15 1.12166 0.00000 0.00001 0.00001 0.00002 1.12168 D16 -0.92456 0.00000 0.00000 0.00001 0.00001 -0.92455 D17 1.17296 0.00000 0.00000 0.00001 0.00001 1.17297 D18 -3.02000 0.00000 0.00001 0.00001 0.00002 -3.01999 D19 -2.98988 0.00000 -0.00002 0.00000 -0.00001 -2.98989 D20 -0.87429 0.00000 -0.00002 0.00000 -0.00001 -0.87430 D21 1.20953 0.00000 -0.00002 0.00000 -0.00001 1.20952 D22 1.22271 0.00000 -0.00001 0.00000 -0.00001 1.22270 D23 -2.94488 0.00000 -0.00001 0.00000 -0.00001 -2.94489 D24 -0.86106 0.00000 -0.00001 0.00000 -0.00001 -0.86107 D25 -0.88761 0.00000 -0.00001 0.00000 -0.00001 -0.88762 D26 1.22798 0.00000 -0.00001 0.00000 -0.00001 1.22797 D27 -2.97139 0.00000 -0.00001 0.00000 -0.00001 -2.97140 D28 0.97080 0.00000 0.00002 0.00000 0.00002 0.97082 D29 -1.02212 0.00000 0.00002 0.00000 0.00002 -1.02210 D30 3.11503 0.00000 0.00002 0.00000 0.00002 3.11506 D31 3.05351 0.00000 0.00002 0.00000 0.00002 3.05353 D32 1.06059 0.00000 0.00002 0.00000 0.00002 1.06061 D33 -1.08544 0.00000 0.00002 0.00000 0.00002 -1.08542 D34 -1.13064 0.00000 0.00002 0.00000 0.00002 -1.13062 D35 -3.12356 0.00000 0.00002 0.00000 0.00002 -3.12354 D36 1.01360 0.00000 0.00002 0.00000 0.00002 1.01362 D37 0.49371 0.00000 -0.00003 -0.00002 -0.00004 0.49367 D38 -1.59980 0.00000 -0.00003 -0.00001 -0.00004 -1.59985 D39 2.58649 0.00000 -0.00002 -0.00002 -0.00004 2.58645 D40 0.04171 0.00000 0.00002 0.00001 0.00003 0.04174 D41 -1.39428 0.00000 0.00005 0.00001 0.00006 -1.39422 D42 -0.11665 0.00000 0.00012 -0.00001 0.00011 -0.11653 D43 2.00387 0.00000 0.00012 -0.00001 0.00011 2.00398 D44 -2.18907 0.00000 0.00012 -0.00001 0.00011 -2.18895 D45 -0.75391 0.00000 -0.00011 0.00000 -0.00011 -0.75402 D46 1.23114 0.00000 -0.00001 0.00000 -0.00001 1.23113 D47 -0.42067 0.00000 -0.00004 -0.00001 -0.00005 -0.42072 D48 -3.07923 0.00000 -0.00001 0.00000 -0.00001 -3.07925 D49 1.55214 0.00000 -0.00004 -0.00001 -0.00004 1.55209 D50 -0.95265 0.00000 -0.00001 0.00000 -0.00001 -0.95267 D51 -2.60447 0.00000 -0.00004 -0.00001 -0.00005 -2.60452 D52 1.18391 0.00000 -0.00001 0.00000 -0.00001 1.18390 D53 -0.87076 0.00000 -0.00001 0.00000 -0.00001 -0.87077 D54 -2.97411 0.00000 -0.00001 0.00000 -0.00001 -2.97412 D55 -2.99765 0.00000 -0.00001 0.00000 -0.00001 -2.99766 D56 1.23087 0.00000 -0.00001 0.00000 -0.00001 1.23087 D57 -0.87248 0.00000 -0.00001 0.00000 -0.00001 -0.87249 D58 -0.90998 0.00000 0.00000 0.00000 -0.00001 -0.90999 D59 -2.96464 0.00000 -0.00001 0.00000 -0.00001 -2.96465 D60 1.21520 0.00000 -0.00001 0.00000 -0.00001 1.21519 D61 0.72024 0.00000 0.00000 0.00000 0.00000 0.72024 D62 -2.58060 0.00000 0.00003 0.00000 0.00003 -2.58057 D63 -3.01759 0.00000 -0.00002 0.00000 -0.00002 -3.01761 D64 -0.03525 0.00000 0.00001 0.00001 0.00002 -0.03523 D65 -0.08783 0.00000 0.00003 0.00001 0.00003 -0.08780 D66 2.04000 0.00000 0.00003 0.00000 0.00004 2.04004 D67 -2.08922 0.00000 -0.00002 0.00000 -0.00002 -2.08924 D68 0.03862 0.00000 -0.00001 -0.00001 -0.00002 0.03860 D69 -1.55359 0.00000 0.00004 0.00000 0.00004 -1.55355 D70 2.64903 0.00000 0.00004 0.00000 0.00004 2.64907 D71 0.57306 0.00000 0.00004 0.00000 0.00004 0.57310 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04974 0.00000 0.00000 0.00000 0.00000 -1.04975 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06900 0.00000 0.00000 0.00000 0.00000 -1.06901 D79 1.01820 0.00000 0.00000 0.00000 0.00000 1.01820 D80 3.11641 0.00000 0.00000 0.00000 0.00000 3.11641 D81 1.25532 0.00000 -0.00002 0.00000 -0.00002 1.25531 D82 -0.06738 0.00000 0.00002 0.00000 0.00002 -0.06736 D83 2.35772 0.00000 0.00001 0.00000 0.00002 2.35774 D84 -1.97160 0.00000 0.00001 0.00000 0.00002 -1.97158 D85 -3.01838 0.00000 -0.00002 0.00000 -0.00002 -3.01840 D86 -0.59327 0.00000 -0.00002 0.00000 -0.00002 -0.59329 D87 1.36059 0.00000 -0.00002 0.00000 -0.00002 1.36057 D88 0.05613 0.00000 -0.00002 -0.00001 -0.00002 0.05611 D89 -2.36625 0.00000 -0.00002 -0.00001 -0.00002 -2.36628 D90 1.95678 0.00000 -0.00002 -0.00001 -0.00002 1.95676 D91 3.06861 0.00000 0.00001 -0.00001 0.00000 3.06861 D92 0.64622 0.00000 0.00001 -0.00001 0.00000 0.64622 D93 -1.31393 0.00000 0.00001 -0.00001 0.00000 -1.31394 D94 -0.25287 0.00000 -0.00001 -0.00001 -0.00002 -0.25289 D95 -2.64666 0.00000 -0.00001 -0.00001 -0.00002 -2.64667 D96 1.62692 0.00000 -0.00001 -0.00001 -0.00002 1.62690 D97 1.10368 0.00000 -0.00001 0.00000 -0.00001 1.10367 D98 -2.78558 0.00000 -0.00001 0.00000 -0.00001 -2.78559 D99 -0.77918 0.00000 -0.00001 0.00000 -0.00001 -0.77918 D100 -0.05270 0.00000 0.00002 0.00001 0.00002 -0.05268 D101 2.34122 0.00000 0.00002 0.00001 0.00002 2.34125 D102 -1.93556 0.00000 0.00002 0.00001 0.00002 -1.93554 D103 -0.58571 0.00000 0.00001 0.00000 0.00001 -0.58569 D104 1.36472 0.00000 0.00001 0.00000 0.00001 1.36473 D105 -2.71387 0.00000 0.00001 0.00000 0.00001 -2.71386 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.253329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160878 -0.597211 -0.028727 2 6 0 0.105549 -2.343456 0.412538 3 1 0 1.084748 -2.646737 0.788635 4 1 0 -0.646106 -2.503192 1.187866 5 1 0 -0.148628 -2.934670 -0.469326 6 6 0 -1.470694 -0.073106 -0.593041 7 1 0 -2.179257 -0.122366 0.235701 8 1 0 -1.419843 0.951287 -0.966021 9 1 0 -1.805710 -0.731079 -1.397083 10 6 0 1.327260 -0.380225 -1.389149 11 1 0 1.497083 0.680349 -1.575403 12 1 0 2.269815 -0.867998 -1.151576 13 1 0 0.898881 -0.837576 -2.283524 14 6 0 0.627349 0.360809 1.436674 15 1 0 1.572188 -0.054737 1.788524 16 1 0 -0.132385 0.138704 2.193129 17 6 0 0.749908 1.870320 1.197601 18 1 0 -0.238381 2.290837 0.988494 19 1 0 1.374379 2.062259 0.322961 20 6 0 1.369783 2.567646 2.406798 21 1 0 2.370205 2.175515 2.609457 22 1 0 1.461380 3.642662 2.229920 23 1 0 0.762557 2.424145 3.306130 24 7 0 3.767648 0.096551 0.774190 25 8 0 3.852544 2.397532 -0.090538 26 8 0 3.256241 -1.988704 1.962805 27 16 0 4.653017 1.200673 0.037807 28 16 0 4.325599 -1.315527 1.256046 29 8 0 6.042519 1.290321 0.437268 30 8 0 5.675494 -1.342849 1.779089 31 9 0 4.730318 0.606557 -1.499659 32 9 0 4.443808 -2.150590 -0.165313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801985 0.000000 3 H 2.392107 1.091906 0.000000 4 H 2.400852 1.091620 1.782091 0.000000 5 H 2.398674 1.091707 1.785102 1.783240 0.000000 6 C 1.804207 2.941126 3.881094 3.123603 3.154634 7 H 2.402422 3.191372 4.163161 2.987558 3.539713 8 H 2.403132 3.883630 4.722031 4.143830 4.118660 9 H 2.399538 3.086649 4.099007 3.341710 2.909032 10 C 1.805069 2.931370 3.152559 3.878423 3.090228 11 H 2.410354 3.877070 4.102218 4.729043 4.123122 12 H 2.404523 3.050816 2.886644 4.080373 3.253531 13 H 2.384645 3.188385 3.570122 4.148712 2.964185 14 C 1.811850 2.938397 3.110386 3.144216 3.885249 15 H 2.363995 3.046736 2.820609 3.358057 4.043897 16 H 2.358859 3.064023 3.348536 2.872991 4.066271 17 C 2.817719 4.334447 4.547875 4.590921 5.164682 18 H 3.087873 4.682594 5.115686 4.815465 5.425792 19 H 2.944325 4.585661 4.740821 5.066929 5.283614 20 C 4.172475 5.449246 5.467127 5.591333 6.391646 21 H 4.419179 5.511462 5.312429 5.745377 6.475910 22 H 4.976878 6.401154 6.463412 6.580190 7.289675 23 H 4.540031 5.615564 5.670576 5.545271 6.618249 24 N 3.759624 4.415359 3.837159 5.139165 5.106060 25 O 4.754020 6.063829 5.820506 6.774162 6.677218 26 O 3.934937 3.529310 2.554811 4.011675 4.289900 27 S 4.839021 5.777606 5.300834 6.566731 6.357204 28 S 4.417185 4.424586 3.534644 5.112050 5.061348 29 O 6.194646 6.960788 6.340613 7.726051 7.550018 30 O 5.851082 5.821766 4.874019 6.454345 6.442799 31 F 4.948988 5.809265 5.395404 6.767516 6.116044 32 F 4.557975 4.380821 3.526962 5.278508 4.668798 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781453 0.000000 9 H 1.091626 1.782148 1.779063 0.000000 10 C 2.925176 3.873278 3.081970 3.152564 0.000000 11 H 3.215654 4.176113 2.992192 3.596160 1.090114 12 H 3.864611 4.719612 4.117986 4.085207 1.087553 13 H 3.009490 4.041404 3.211282 2.848145 1.092055 14 C 2.951239 3.090766 3.211325 3.891295 3.004044 15 H 3.864106 4.060685 4.189493 4.692091 3.203675 16 H 3.098173 2.844181 3.506860 4.055386 3.902891 17 C 3.451720 3.670974 3.199015 4.475582 3.477004 18 H 3.099689 3.187043 2.647711 4.156858 3.903714 19 H 3.673321 4.172353 3.271607 4.568835 2.983165 20 C 4.903153 4.954342 4.665891 5.952717 4.806346 21 H 5.483137 5.622506 5.352311 6.476025 4.858846 22 H 5.511180 5.604158 5.075331 6.554284 5.412880 23 H 5.140740 4.956463 5.018312 6.218653 5.498093 24 N 5.416487 5.975246 5.537957 6.038353 3.295882 25 O 5.890113 6.545146 5.536801 6.596295 3.972327 26 O 5.704891 6.000895 6.251986 6.204338 4.188528 27 S 6.286519 6.962008 6.160316 6.892440 3.949190 28 S 6.209650 6.691628 6.564003 6.706237 4.106322 29 O 7.705118 8.344694 7.600725 8.309368 5.325429 30 O 7.635919 8.097452 7.946226 8.150505 5.465484 31 F 6.303685 7.161356 6.182887 6.672290 3.544962 32 F 6.283329 6.938263 6.681705 6.526005 3.787458 11 12 13 14 15 11 H 0.000000 12 H 1.781607 0.000000 13 H 1.778589 1.778114 0.000000 14 C 3.151373 3.302529 3.917873 0.000000 15 H 3.444125 3.129259 4.200922 1.090502 0.000000 16 H 4.141301 4.239229 4.696493 1.094874 1.762581 17 C 3.108673 3.914988 4.412836 1.533232 2.175127 18 H 3.489852 4.566090 4.667593 2.162259 3.069189 19 H 2.351280 3.400363 3.927965 2.166413 2.582378 20 C 4.408629 5.027497 5.815187 2.522395 2.701874 21 H 4.528897 4.839257 5.931675 2.775990 2.506947 22 H 4.822557 5.695098 6.384365 3.477845 3.725302 23 H 5.235429 5.742924 6.473147 2.787562 3.017198 24 N 3.319167 2.623439 4.295582 3.220278 2.423181 25 O 3.271351 3.780809 4.898902 4.108832 3.839860 26 O 4.768375 3.453750 4.991347 3.564841 2.570338 27 S 3.582332 3.372489 4.861746 4.343754 3.759331 28 S 4.472262 3.197370 4.949686 4.064453 3.074801 29 O 5.008383 4.627750 6.195778 5.584521 4.859932 30 O 5.727570 4.518067 6.290958 5.338863 4.300749 31 F 3.234964 2.889559 4.168917 5.051416 4.606870 32 F 4.322703 2.709982 4.333281 4.841368 4.056635 16 17 18 19 20 16 H 0.000000 17 C 2.183577 0.000000 18 H 2.468614 1.094200 0.000000 19 H 3.077000 1.091696 1.759595 0.000000 20 C 2.863900 1.527307 2.162036 2.144250 0.000000 21 H 3.253442 2.170678 3.073359 2.496509 1.093472 22 H 3.849567 2.170962 2.501552 2.478253 1.093314 23 H 2.694983 2.180087 2.528060 3.066689 1.094585 24 N 4.150352 3.525945 4.572645 3.129752 3.810705 25 O 5.118310 3.400531 4.232182 2.534698 3.525582 26 O 4.007705 4.664687 5.610359 4.758234 4.951381 27 S 5.354742 4.126477 5.100788 3.401928 4.273214 28 S 4.781897 4.789427 5.823002 4.581461 5.013991 29 O 6.522171 5.378312 6.383932 4.732915 5.229251 30 O 6.008152 5.909652 6.985888 5.675796 5.850225 31 F 6.123843 4.971517 5.806520 4.086972 5.513571 32 F 5.634240 5.627624 6.555947 5.235256 6.190891 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769662 1.769567 0.000000 24 N 3.105341 4.473581 4.567164 0.000000 25 O 3.088137 3.557041 4.591959 2.459568 0.000000 26 O 4.306267 5.916516 5.243683 2.454106 4.879638 27 S 3.574203 4.577687 5.226327 1.595375 1.445580 28 S 4.224058 5.808255 5.557271 1.592941 3.977924 29 O 4.357507 5.452884 6.115058 2.591070 2.510077 30 O 4.898299 6.543495 6.376445 2.592600 4.561699 31 F 4.991653 5.814951 6.491715 2.521355 2.442069 32 F 5.542054 6.942175 6.821344 2.527747 4.587003 26 27 28 29 30 26 O 0.000000 27 S 3.978533 0.000000 28 S 1.447827 2.814706 0.000000 29 O 4.565372 1.448559 3.226245 0.000000 30 O 2.510711 3.247618 1.447942 2.978049 0.000000 31 F 4.571318 1.650077 3.384098 2.437436 3.929851 32 F 2.442420 3.363925 1.652745 3.841726 2.439302 31 32 31 F 0.000000 32 F 3.076431 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627964 -0.452052 -0.369280 2 6 0 -2.733427 -2.198855 0.060493 3 1 0 -1.750527 -2.545187 0.386406 4 1 0 -3.452895 -2.335603 0.869999 5 1 0 -3.053621 -2.770648 -0.812635 6 6 0 -4.261943 0.143161 -0.849904 7 1 0 -4.931320 0.114528 0.011730 8 1 0 -4.187198 1.168253 -1.216895 9 1 0 -4.661809 -0.492821 -1.641915 10 6 0 -1.520345 -0.269175 -1.782790 11 1 0 -1.316420 0.785425 -1.968751 12 1 0 -0.588213 -0.797001 -1.594904 13 1 0 -2.009519 -0.700047 -2.658943 14 6 0 -2.052878 0.471932 1.079281 15 1 0 -1.110026 0.015060 1.381761 16 1 0 -2.783867 0.273381 1.869840 17 6 0 -1.880296 1.977508 0.846356 18 1 0 -2.859454 2.439711 0.688587 19 1 0 -1.291209 2.152551 -0.055939 20 6 0 -1.175075 2.637319 2.029564 21 1 0 -0.182955 2.203049 2.180527 22 1 0 -1.048179 3.709423 1.856865 23 1 0 -1.743784 2.509734 2.956067 24 7 0 1.038551 0.087256 0.263633 25 8 0 1.175884 2.391255 -0.586191 26 8 0 0.499932 -1.987105 1.459271 27 16 0 1.931967 1.161776 -0.506066 28 16 0 1.560765 -1.350893 0.706894 29 8 0 3.341548 1.191195 -0.173595 30 8 0 2.931967 -1.437948 1.163801 31 9 0 1.910996 0.580073 -2.050066 32 9 0 1.576339 -2.176126 -0.724998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015303 0.2832978 0.2394863 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1559362995 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0847620274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1084079370 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000001 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 295. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 1529 132. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1349. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405941 A.U. after 5 cycles NFock= 5 Conv=0.58D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002190 0.000003827 0.000001000 2 6 -0.000007132 0.000003245 0.000001670 3 1 -0.000007638 0.000002396 0.000001638 4 1 -0.000006965 0.000006558 0.000002364 5 1 -0.000008936 0.000004427 0.000002293 6 6 -0.000001242 0.000008248 0.000001689 7 1 -0.000000788 0.000010316 0.000002142 8 1 0.000001489 0.000007634 0.000001255 9 1 -0.000003383 0.000008498 0.000002227 10 6 -0.000002335 -0.000000250 0.000000792 11 1 0.000000368 -0.000000836 -0.000000294 12 1 -0.000003773 -0.000002723 -0.000000178 13 1 -0.000004107 0.000000823 0.000000638 14 6 0.000001392 0.000003137 0.000000362 15 1 0.000000143 0.000000394 -0.000000008 16 1 0.000000947 0.000005659 0.000000935 17 6 0.000005763 0.000002512 -0.000000252 18 1 0.000006307 0.000005326 -0.000000006 19 1 0.000004615 0.000000586 -0.000001182 20 6 0.000007911 0.000001461 -0.000000934 21 1 0.000006844 -0.000001225 -0.000001373 22 1 0.000010777 0.000001103 -0.000001581 23 1 0.000007948 0.000003584 -0.000000630 24 7 -0.000000445 -0.000006002 -0.000001310 25 8 0.000006149 -0.000006468 -0.000002212 26 8 -0.000004583 -0.000004207 0.000000531 27 16 0.000003059 -0.000008801 -0.000002037 28 16 -0.000003727 -0.000007589 -0.000000723 29 8 0.000003369 -0.000012442 -0.000002850 30 8 -0.000003476 -0.000010907 -0.000001604 31 9 0.000000341 -0.000009799 -0.000001942 32 9 -0.000006705 -0.000008485 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012442 RMS 0.000004647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000104 Search for a local minimum. Step number 68 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 68 DE= 1.62D-08 DEPred=-8.25D-12 R=-1.97D+03 Trust test=-1.97D+03 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00035 0.00049 0.00081 0.00132 Eigenvalues --- 0.00150 0.00167 0.00258 0.00326 0.00383 Eigenvalues --- 0.00436 0.00453 0.00852 0.01178 0.01568 Eigenvalues --- 0.02129 0.02255 0.03453 0.03620 0.03822 Eigenvalues --- 0.04451 0.04531 0.04958 0.05231 0.05437 Eigenvalues --- 0.05503 0.05581 0.05635 0.05827 0.06079 Eigenvalues --- 0.06169 0.06648 0.06769 0.07258 0.07936 Eigenvalues --- 0.08318 0.09022 0.09257 0.10368 0.10742 Eigenvalues --- 0.10889 0.11240 0.11299 0.12050 0.12527 Eigenvalues --- 0.13770 0.13840 0.14124 0.15607 0.15759 Eigenvalues --- 0.15978 0.16022 0.16066 0.16105 0.16390 Eigenvalues --- 0.16859 0.18321 0.19026 0.20552 0.23984 Eigenvalues --- 0.24731 0.24947 0.25287 0.25885 0.29403 Eigenvalues --- 0.29537 0.29843 0.32546 0.33487 0.34075 Eigenvalues --- 0.34251 0.34374 0.34525 0.34604 0.34650 Eigenvalues --- 0.34677 0.34680 0.34702 0.34723 0.34789 Eigenvalues --- 0.34964 0.35345 0.36881 0.39047 0.43870 Eigenvalues --- 0.48296 0.81199 0.90971 0.98378 1.01079 Eigenvalue 1 is 5.38D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.49479 -0.49087 -0.48785 -0.48722 0.04869 D23 D20 D26 D39 D38 1 0.04383 0.04347 0.04327 -0.04230 -0.04133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-5.66889714D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.43559 0.08961 -0.75552 -0.44510 0.67542 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82789 0.00000 0.00007 0.00001 0.00008 4.82798 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12112 0.00000 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1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91928 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88959 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90565 0.00000 0.00000 0.00000 0.00000 1.90565 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98037 0.00000 0.00001 0.00000 0.00001 2.98038 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24740 0.00000 0.00002 0.00000 0.00002 2.24743 A34 2.63885 0.00000 0.00000 0.00000 0.00000 2.63885 A35 1.02599 0.00000 -0.00001 0.00000 -0.00001 1.02598 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 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-0.00001 1.22796 D27 -2.97140 0.00000 0.00000 0.00000 -0.00001 -2.97141 D28 0.97082 0.00000 0.00002 0.00000 0.00002 0.97084 D29 -1.02210 0.00000 0.00001 0.00000 0.00001 -1.02209 D30 3.11506 0.00000 0.00002 0.00000 0.00002 3.11507 D31 3.05353 0.00000 0.00001 0.00000 0.00001 3.05354 D32 1.06061 0.00000 0.00001 0.00000 0.00001 1.06062 D33 -1.08542 0.00000 0.00001 0.00000 0.00002 -1.08541 D34 -1.13062 0.00000 0.00001 0.00000 0.00002 -1.13060 D35 -3.12354 0.00000 0.00001 0.00000 0.00001 -3.12352 D36 1.01362 0.00000 0.00001 0.00000 0.00002 1.01363 D37 0.49367 0.00000 -0.00003 -0.00001 -0.00004 0.49363 D38 -1.59985 0.00000 -0.00003 -0.00001 -0.00004 -1.59989 D39 2.58645 0.00000 -0.00003 -0.00001 -0.00004 2.58641 D40 0.04174 0.00000 0.00002 0.00001 0.00003 0.04177 D41 -1.39422 0.00000 0.00004 0.00001 0.00005 -1.39417 D42 -0.11653 0.00000 0.00004 0.00004 0.00008 -0.11645 D43 2.00398 0.00000 0.00004 0.00004 0.00008 2.00406 D44 -2.18895 0.00000 0.00004 0.00004 0.00008 -2.18888 D45 -0.75402 0.00000 -0.00004 -0.00004 -0.00009 -0.75410 D46 1.23113 0.00000 -0.00001 0.00000 -0.00001 1.23112 D47 -0.42072 0.00000 -0.00003 -0.00001 -0.00004 -0.42075 D48 -3.07925 0.00000 -0.00001 0.00000 -0.00001 -3.07925 D49 1.55209 0.00000 -0.00003 -0.00001 -0.00003 1.55206 D50 -0.95267 0.00000 -0.00001 0.00000 -0.00001 -0.95268 D51 -2.60452 0.00000 -0.00003 -0.00001 -0.00004 -2.60455 D52 1.18390 0.00000 0.00000 0.00000 0.00000 1.18389 D53 -0.87077 0.00000 0.00000 0.00000 -0.00001 -0.87077 D54 -2.97412 0.00000 -0.00001 0.00000 -0.00001 -2.97412 D55 -2.99766 0.00000 0.00000 0.00000 0.00000 -2.99766 D56 1.23087 0.00000 0.00000 0.00000 0.00000 1.23086 D57 -0.87249 0.00000 0.00000 0.00000 0.00000 -0.87249 D58 -0.90999 0.00000 0.00000 0.00000 0.00000 -0.90999 D59 -2.96465 0.00000 0.00000 0.00000 0.00000 -2.96465 D60 1.21519 0.00000 0.00000 0.00000 0.00000 1.21518 D61 0.72024 0.00000 -0.00001 0.00000 -0.00001 0.72023 D62 -2.58057 0.00000 0.00002 0.00000 0.00002 -2.58055 D63 -3.01761 0.00000 -0.00001 0.00000 -0.00001 -3.01762 D64 -0.03523 0.00000 0.00001 0.00000 0.00002 -0.03521 D65 -0.08780 0.00000 0.00002 0.00001 0.00003 -0.08777 D66 2.04004 0.00000 0.00002 0.00000 0.00002 2.04006 D67 -2.08924 0.00000 -0.00001 0.00000 -0.00001 -2.08925 D68 0.03860 0.00000 -0.00001 0.00000 -0.00002 0.03859 D69 -1.55355 0.00000 0.00003 0.00000 0.00003 -1.55352 D70 2.64907 0.00000 0.00003 0.00000 0.00003 2.64910 D71 0.57310 0.00000 0.00003 0.00000 0.00003 0.57313 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04803 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04975 0.00000 0.00000 0.00000 0.00000 -1.04975 D75 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02679 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07142 D78 -1.06901 0.00000 0.00000 0.00000 0.00000 -1.06901 D79 1.01820 0.00000 0.00000 0.00000 0.00000 1.01819 D80 3.11641 0.00000 0.00000 0.00000 0.00000 3.11641 D81 1.25531 0.00000 -0.00002 0.00000 -0.00002 1.25528 D82 -0.06736 0.00000 0.00001 0.00000 0.00001 -0.06735 D83 2.35774 0.00000 0.00001 0.00000 0.00001 2.35775 D84 -1.97158 0.00000 0.00001 0.00000 0.00001 -1.97157 D85 -3.01840 0.00000 -0.00002 0.00000 -0.00002 -3.01842 D86 -0.59329 0.00000 -0.00002 0.00000 -0.00002 -0.59332 D87 1.36057 0.00000 -0.00002 0.00000 -0.00002 1.36055 D88 0.05611 0.00000 -0.00002 -0.00001 -0.00002 0.05609 D89 -2.36628 0.00000 -0.00002 -0.00001 -0.00003 -2.36630 D90 1.95676 0.00000 -0.00002 -0.00001 -0.00003 1.95673 D91 3.06861 0.00000 0.00000 -0.00001 -0.00001 3.06860 D92 0.64622 0.00000 0.00000 -0.00001 -0.00001 0.64621 D93 -1.31394 0.00000 0.00000 -0.00001 -0.00001 -1.31394 D94 -0.25289 0.00000 0.00000 0.00000 0.00000 -0.25289 D95 -2.64667 0.00000 0.00000 0.00000 0.00000 -2.64668 D96 1.62690 0.00000 0.00000 0.00000 0.00000 1.62690 D97 1.10367 0.00000 0.00000 0.00000 0.00000 1.10367 D98 -2.78559 0.00000 0.00000 0.00000 0.00000 -2.78559 D99 -0.77918 0.00000 0.00000 0.00000 0.00000 -0.77919 D100 -0.05268 0.00000 0.00002 0.00001 0.00002 -0.05265 D101 2.34125 0.00000 0.00002 0.00001 0.00003 2.34127 D102 -1.93554 0.00000 0.00002 0.00001 0.00002 -1.93551 D103 -0.58569 0.00000 0.00001 0.00001 0.00002 -0.58568 D104 1.36473 0.00000 0.00001 0.00001 0.00002 1.36475 D105 -2.71386 0.00000 0.00001 0.00001 0.00002 -2.71384 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.507908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160879 -0.597208 -0.028727 2 6 0 0.105542 -2.343454 0.412538 3 1 0 1.084733 -2.646738 0.788650 4 1 0 -0.646127 -2.503189 1.187854 5 1 0 -0.148623 -2.934667 -0.469331 6 6 0 -1.470692 -0.073099 -0.593041 7 1 0 -2.179251 -0.122348 0.235704 8 1 0 -1.419838 0.951290 -0.966030 9 1 0 -1.805714 -0.731079 -1.397074 10 6 0 1.327264 -0.380225 -1.389146 11 1 0 1.497084 0.680349 -1.575403 12 1 0 2.269819 -0.867994 -1.151568 13 1 0 0.898890 -0.837580 -2.283522 14 6 0 0.627355 0.360811 1.436673 15 1 0 1.572200 -0.054726 1.788516 16 1 0 -0.132372 0.138700 2.193133 17 6 0 0.749896 1.870323 1.197600 18 1 0 -0.238398 2.290830 0.988497 19 1 0 1.374362 2.062272 0.322958 20 6 0 1.369767 2.567656 2.406795 21 1 0 2.370193 2.175536 2.609452 22 1 0 1.461351 3.642673 2.229918 23 1 0 0.762545 2.424148 3.306129 24 7 0 3.767661 0.096539 0.774205 25 8 0 3.852534 2.397517 -0.090532 26 8 0 3.256280 -1.988723 1.962822 27 16 0 4.653018 1.200666 0.037815 28 16 0 4.325622 -1.315544 1.256041 29 8 0 6.042521 1.290330 0.437273 30 8 0 5.675530 -1.342870 1.779050 31 9 0 4.730323 0.606546 -1.499650 32 9 0 4.443795 -2.150599 -0.165326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801985 0.000000 3 H 2.392109 1.091906 0.000000 4 H 2.400852 1.091620 1.782091 0.000000 5 H 2.398674 1.091707 1.785101 1.783240 0.000000 6 C 1.804207 2.941124 3.881093 3.123592 3.154638 7 H 2.402421 3.191372 4.163159 2.987551 3.539726 8 H 2.403134 3.883629 4.722032 4.143823 4.118660 9 H 2.399538 3.086640 4.099003 3.341686 2.909030 10 C 1.805069 2.931371 3.152570 3.878424 3.090223 11 H 2.410353 3.877072 4.102230 4.729044 4.123116 12 H 2.404522 3.050821 2.886660 4.080379 3.253528 13 H 2.384646 3.188384 3.570130 4.148708 2.964177 14 C 1.811849 2.938400 3.110383 3.144227 3.885250 15 H 2.363997 3.046749 2.820618 3.358085 4.043904 16 H 2.358860 3.064018 3.348520 2.872996 4.066271 17 C 2.817717 4.334447 4.547879 4.590924 5.164681 18 H 3.087868 4.682586 5.115681 4.815454 5.425784 19 H 2.944326 4.585667 4.740836 5.066936 5.283616 20 C 4.172474 5.449250 5.467133 5.591342 6.391648 21 H 4.419182 5.511474 5.312444 5.745397 6.475918 22 H 4.976877 6.401157 6.463420 6.580196 7.289675 23 H 4.540029 5.615564 5.670573 5.545277 6.618249 24 N 3.759635 4.415369 3.837170 5.139183 5.106062 25 O 4.753999 6.063813 5.820497 6.774151 6.677194 26 O 3.934983 3.529358 2.554854 4.011737 4.289935 27 S 4.839017 5.777607 5.300842 6.566739 6.357195 28 S 4.417207 4.424610 3.534670 5.112087 5.061357 29 O 6.194648 6.960799 6.340633 7.726070 7.550019 30 O 5.851106 5.821795 4.874051 6.454393 6.442809 31 F 4.948985 5.809265 5.395414 6.767520 6.116032 32 F 4.557966 4.380818 3.526970 5.278515 4.668778 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781453 0.000000 9 H 1.091626 1.782148 1.779063 0.000000 10 C 2.925178 3.873279 3.081969 3.152572 0.000000 11 H 3.215651 4.176108 2.992186 3.596165 1.090114 12 H 3.864613 4.719612 4.117984 4.085216 1.087553 13 H 3.009497 4.041412 3.211283 2.848160 1.092055 14 C 2.951240 3.090761 3.211331 3.891294 3.004041 15 H 3.864109 4.060687 4.189496 4.692093 3.203666 16 H 3.098181 2.844185 3.506877 4.055388 3.902889 17 C 3.451709 3.670952 3.199010 4.475575 3.477007 18 H 3.099673 3.187010 2.647705 4.156845 3.903719 19 H 3.673308 4.172331 3.271594 4.568829 2.983171 20 C 4.903143 4.954320 4.665886 5.952710 4.806348 21 H 5.483131 5.622490 5.352307 6.476022 4.858848 22 H 5.511165 5.604129 5.075321 6.554273 5.412884 23 H 5.140731 4.956442 5.018312 6.218644 5.498093 24 N 5.416500 5.975254 5.537974 6.038369 3.295895 25 O 5.890092 6.545119 5.536783 6.596281 3.972308 26 O 5.704938 6.000941 6.252035 6.204382 4.188563 27 S 6.286516 6.961999 6.160314 6.892442 3.949186 28 S 6.209672 6.691650 6.564027 6.706258 4.106335 29 O 7.705118 8.344688 7.600724 8.309374 5.325430 30 O 7.635942 8.097479 7.946249 8.150525 5.465488 31 F 6.303684 7.161351 6.182885 6.672296 3.544959 32 F 6.283320 6.938254 6.681695 6.525995 3.787443 11 12 13 14 15 11 H 0.000000 12 H 1.781607 0.000000 13 H 1.778588 1.778114 0.000000 14 C 3.151371 3.302521 3.917872 0.000000 15 H 3.444115 3.129245 4.200916 1.090503 0.000000 16 H 4.141301 4.239220 4.696494 1.094874 1.762582 17 C 3.108677 3.914990 4.412839 1.533232 2.175127 18 H 3.489861 4.566093 4.667599 2.162258 3.069189 19 H 2.351286 3.400372 3.927970 2.166414 2.582378 20 C 4.408632 5.027498 5.815189 2.522395 2.701876 21 H 4.528898 4.839259 5.931677 2.775990 2.506950 22 H 4.822563 5.695103 6.384369 3.477845 3.725303 23 H 5.235431 5.742921 6.473149 2.787562 3.017202 24 N 3.319188 2.623443 4.295592 3.220283 2.423171 25 O 3.271337 3.780786 4.898884 4.108808 3.839822 26 O 4.768412 3.453776 4.991378 3.564884 2.570381 27 S 3.582335 3.372480 4.861741 4.343745 3.759309 28 S 4.472280 3.197375 4.949691 4.064477 3.074821 29 O 5.008386 4.627748 6.195777 5.584517 4.859918 30 O 5.727581 4.518063 6.290953 5.338897 4.300782 31 F 3.234968 2.889551 4.168912 5.051408 4.606849 32 F 4.322696 2.709967 4.333258 4.841364 4.056630 16 17 18 19 20 16 H 0.000000 17 C 2.183576 0.000000 18 H 2.468613 1.094200 0.000000 19 H 3.077000 1.091696 1.759595 0.000000 20 C 2.863896 1.527307 2.162036 2.144251 0.000000 21 H 3.253438 2.170679 3.073359 2.496510 1.093472 22 H 3.849564 2.170962 2.501551 2.478252 1.093314 23 H 2.694979 2.180087 2.528058 3.066689 1.094585 24 N 4.150348 3.525972 4.572673 3.129794 3.810730 25 O 5.118286 3.400526 4.232187 2.534699 3.525581 26 O 4.007735 4.664737 5.610407 4.758291 4.951428 27 S 5.354729 4.126488 5.100804 3.401949 4.273226 28 S 4.781912 4.789466 5.823040 4.581508 5.014035 29 O 6.522162 5.378324 6.383948 4.732934 5.229264 30 O 6.008181 5.909701 6.985935 5.675847 5.850288 31 F 6.123833 4.971528 5.806538 4.086993 5.513584 32 F 5.634228 5.627636 6.555954 5.235277 6.190912 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769661 1.769567 0.000000 24 N 3.105363 4.473615 4.567180 0.000000 25 O 3.088126 3.557057 4.591955 2.459568 0.000000 26 O 4.306313 5.916565 5.243723 2.454107 4.879640 27 S 3.574210 4.577713 5.226334 1.595376 1.445580 28 S 4.224105 5.808304 5.557309 1.592942 3.977925 29 O 4.357515 5.452908 6.115066 2.591071 2.510076 30 O 4.898367 6.543564 6.376505 2.592600 4.561704 31 F 4.991660 5.814974 6.491722 2.521357 2.442070 32 F 5.542081 6.942203 6.821358 2.527747 4.586997 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447827 2.814706 0.000000 29 O 4.565373 1.448559 3.226252 0.000000 30 O 2.510710 3.247615 1.447942 2.978051 0.000000 31 F 4.571317 1.650078 3.384087 2.437436 3.929824 32 F 2.442419 3.363929 1.652745 3.841750 2.439302 31 32 31 F 0.000000 32 F 3.076421 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627963 -0.452071 -0.369277 2 6 0 -2.733418 -2.198873 0.060504 3 1 0 -1.750521 -2.545198 0.386434 4 1 0 -3.452898 -2.335622 0.870000 5 1 0 -3.053595 -2.770673 -0.812626 6 6 0 -4.261946 0.143128 -0.849904 7 1 0 -4.931320 0.114503 0.011734 8 1 0 -4.187209 1.168214 -1.216910 9 1 0 -4.661813 -0.492869 -1.641903 10 6 0 -1.520343 -0.269193 -1.782786 11 1 0 -1.316431 0.785408 -1.968755 12 1 0 -0.588205 -0.797007 -1.594892 13 1 0 -2.009508 -0.700078 -2.658937 14 6 0 -2.052881 0.471925 1.079278 15 1 0 -1.110018 0.015072 1.381753 16 1 0 -2.783860 0.273364 1.869843 17 6 0 -1.880331 1.977504 0.846347 18 1 0 -2.859500 2.439686 0.688581 19 1 0 -1.291251 2.152556 -0.055951 20 6 0 -1.175120 2.637333 2.029550 21 1 0 -0.182991 2.203085 2.180512 22 1 0 -1.048247 3.709440 1.856846 23 1 0 -1.743824 2.509741 2.956055 24 7 0 1.038559 0.087259 0.263647 25 8 0 1.175845 2.391254 -0.586196 26 8 0 0.499987 -1.987109 1.459296 27 16 0 1.931952 1.161790 -0.506064 28 16 0 1.560796 -1.350887 0.706894 29 8 0 3.341534 1.191239 -0.173597 30 8 0 2.932009 -1.437931 1.163767 31 9 0 1.910990 0.580074 -2.050060 32 9 0 1.576342 -2.176118 -0.724999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015295 0.2832971 0.2394852 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1542614795 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0830874006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1067333815 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2437 744. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 9.31D-13 for 2335 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405940 A.U. after 5 cycles NFock= 5 Conv=0.47D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002166 0.000003794 0.000001056 2 6 -0.000007100 0.000003258 0.000001663 3 1 -0.000007503 0.000002581 0.000001659 4 1 -0.000006937 0.000006558 0.000002382 5 1 -0.000008971 0.000004389 0.000002338 6 6 -0.000001207 0.000008161 0.000001664 7 1 -0.000000798 0.000010332 0.000002134 8 1 0.000001519 0.000007675 0.000001259 9 1 -0.000003391 0.000008556 0.000002208 10 6 -0.000002448 -0.000000279 0.000000698 11 1 0.000000455 -0.000000788 -0.000000245 12 1 -0.000003710 -0.000002714 -0.000000243 13 1 -0.000004158 0.000000770 0.000000703 14 6 0.000001201 0.000003149 0.000000538 15 1 0.000000116 0.000000257 -0.000000173 16 1 0.000000980 0.000005605 0.000000923 17 6 0.000005771 0.000002683 -0.000000133 18 1 0.000006331 0.000005315 0.000000001 19 1 0.000004627 0.000000500 -0.000001222 20 6 0.000007910 0.000001457 -0.000000970 21 1 0.000006851 -0.000001240 -0.000001376 22 1 0.000010785 0.000001103 -0.000001562 23 1 0.000007944 0.000003567 -0.000000642 24 7 -0.000000241 -0.000006247 -0.000001463 25 8 0.000006141 -0.000006512 -0.000002165 26 8 -0.000004769 -0.000004151 0.000000523 27 16 0.000003258 -0.000008835 -0.000002183 28 16 -0.000003768 -0.000007441 -0.000000748 29 8 0.000003192 -0.000012429 -0.000002895 30 8 -0.000003480 -0.000010918 -0.000001639 31 9 0.000000283 -0.000009693 -0.000001703 32 9 -0.000006715 -0.000008462 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012429 RMS 0.000004648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000646 RMS 0.000000106 Search for a local minimum. Step number 69 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 69 DE= 1.17D-08 DEPred=-1.51D-11 R=-7.78D+02 Trust test=-7.78D+02 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00033 0.00049 0.00073 0.00135 Eigenvalues --- 0.00146 0.00167 0.00261 0.00319 0.00367 Eigenvalues --- 0.00412 0.00441 0.00854 0.01147 0.01539 Eigenvalues --- 0.02192 0.02263 0.03097 0.03625 0.03722 Eigenvalues --- 0.04448 0.04534 0.04941 0.05221 0.05420 Eigenvalues --- 0.05502 0.05555 0.05606 0.05823 0.06069 Eigenvalues --- 0.06160 0.06654 0.06716 0.07107 0.07809 Eigenvalues --- 0.08198 0.09081 0.09291 0.10390 0.10638 Eigenvalues --- 0.10884 0.11124 0.11350 0.12000 0.12409 Eigenvalues --- 0.13524 0.13844 0.14096 0.15292 0.15762 Eigenvalues --- 0.15972 0.16033 0.16060 0.16109 0.16475 Eigenvalues --- 0.16738 0.18307 0.19009 0.20476 0.23992 Eigenvalues --- 0.24698 0.24954 0.25241 0.25832 0.29476 Eigenvalues --- 0.29560 0.29842 0.32494 0.33458 0.34073 Eigenvalues --- 0.34252 0.34374 0.34535 0.34607 0.34650 Eigenvalues --- 0.34679 0.34687 0.34703 0.34723 0.34776 Eigenvalues --- 0.34964 0.35391 0.37043 0.38699 0.43744 Eigenvalues --- 0.48152 0.81117 0.90679 0.98443 1.00731 Eigenvalue 1 is 5.43D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.49513 -0.49017 -0.48729 -0.48668 0.04393 D23 R20 D26 D20 D24 1 0.04340 -0.04291 0.04287 0.04279 0.04064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-6.19284202D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.43008 -1.61392 -0.25907 0.66509 -0.22219 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82798 0.00000 0.00007 0.00000 0.00007 4.82805 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12110 0.00000 -0.00002 0.00000 -0.00002 5.12107 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57913 0.00000 -0.00002 0.00000 -0.00002 4.57911 R20 4.85732 0.00000 0.00006 0.00001 0.00008 4.85739 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78989 0.00000 0.00001 0.00000 0.00001 4.78990 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73600 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11820 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89746 0.00000 0.00000 0.00000 0.00000 1.89746 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96020 0.00000 0.00000 0.00000 0.00000 1.96019 A7 1.90284 0.00000 0.00000 0.00000 0.00000 1.90284 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A13 2.58488 0.00000 0.00001 0.00001 0.00002 2.58490 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91498 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 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-0.05262 D101 2.34127 0.00000 0.00002 0.00001 0.00003 2.34130 D102 -1.93551 0.00000 0.00002 0.00001 0.00003 -1.93548 D103 -0.58568 0.00000 0.00001 0.00001 0.00002 -0.58566 D104 1.36475 0.00000 0.00001 0.00001 0.00002 1.36477 D105 -2.71384 0.00000 0.00001 0.00001 0.00002 -2.71382 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.849409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160880 -0.597205 -0.028728 2 6 0 0.105539 -2.343451 0.412535 3 1 0 1.084724 -2.646733 0.788666 4 1 0 -0.646144 -2.503189 1.187836 5 1 0 -0.148606 -2.934664 -0.469340 6 6 0 -1.470692 -0.073095 -0.593040 7 1 0 -2.179245 -0.122330 0.235712 8 1 0 -1.419836 0.951290 -0.966042 9 1 0 -1.805722 -0.731085 -1.397061 10 6 0 1.327266 -0.380221 -1.389146 11 1 0 1.497084 0.680354 -1.575402 12 1 0 2.269822 -0.867989 -1.151566 13 1 0 0.898896 -0.837575 -2.283523 14 6 0 0.627359 0.360814 1.436671 15 1 0 1.572211 -0.054714 1.788507 16 1 0 -0.132360 0.138696 2.193136 17 6 0 0.749883 1.870328 1.197599 18 1 0 -0.238417 2.290823 0.988504 19 1 0 1.374341 2.062285 0.322953 20 6 0 1.369753 2.567666 2.406792 21 1 0 2.370184 2.175556 2.609444 22 1 0 1.461324 3.642685 2.229915 23 1 0 0.762536 2.424151 3.306129 24 7 0 3.767673 0.096525 0.774220 25 8 0 3.852525 2.397501 -0.090523 26 8 0 3.256318 -1.988739 1.962847 27 16 0 4.653020 1.200657 0.037825 28 16 0 4.325643 -1.315561 1.256039 29 8 0 6.042523 1.290335 0.437279 30 8 0 5.675565 -1.342893 1.779010 31 9 0 4.730327 0.606534 -1.499640 32 9 0 4.443774 -2.150615 -0.165332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392109 1.091906 0.000000 4 H 2.400852 1.091620 1.782090 0.000000 5 H 2.398674 1.091707 1.785100 1.783240 0.000000 6 C 1.804208 2.941122 3.881092 3.123580 3.154647 7 H 2.402420 3.191376 4.163156 2.987545 3.539748 8 H 2.403135 3.883627 4.722033 4.143816 4.118662 9 H 2.399538 3.086629 4.098998 3.341656 2.909032 10 C 1.805069 2.931372 3.152581 3.878424 3.090214 11 H 2.410352 3.877072 4.102239 4.729044 4.123109 12 H 2.404521 3.050823 2.886674 4.080384 3.253517 13 H 2.384647 3.188386 3.570144 4.148704 2.964170 14 C 1.811849 2.938401 3.110375 3.144239 3.885251 15 H 2.364000 3.046760 2.820619 3.358115 4.043909 16 H 2.358860 3.064016 3.348499 2.873005 4.066274 17 C 2.817715 4.334448 4.547877 4.590930 5.164680 18 H 3.087864 4.682579 5.115672 4.815447 5.425781 19 H 2.944326 4.585673 4.740846 5.066945 5.283616 20 C 4.172474 5.449254 5.467132 5.591356 6.391649 21 H 4.419183 5.511484 5.312449 5.745421 6.475922 22 H 4.976875 6.401160 6.463421 6.580206 7.289676 23 H 4.540027 5.615564 5.670563 5.545288 6.618250 24 N 3.759646 4.415374 3.837172 5.139199 5.106054 25 O 4.753980 6.063794 5.820481 6.774141 6.677165 26 O 3.935032 3.529405 2.554894 4.011797 4.289967 27 S 4.839014 5.777603 5.300841 6.566745 6.357178 28 S 4.417228 4.424628 3.534687 5.112120 5.061356 29 O 6.194650 6.960804 6.340643 7.726087 7.550010 30 O 5.851129 5.821818 4.874074 6.454438 6.442808 31 F 4.948981 5.809259 5.395416 6.767521 6.116011 32 F 4.557952 4.380800 3.526963 5.278508 4.668737 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781453 0.000000 9 H 1.091626 1.782147 1.779064 0.000000 10 C 2.925180 3.873279 3.081965 3.152584 0.000000 11 H 3.215651 4.176103 2.992181 3.596177 1.090114 12 H 3.864615 4.719613 4.117981 4.085225 1.087553 13 H 3.009503 4.041419 3.211278 2.848176 1.092056 14 C 2.951240 3.090754 3.211340 3.891294 3.004038 15 H 3.864112 4.060686 4.189503 4.692095 3.203658 16 H 3.098187 2.844185 3.506895 4.055388 3.902887 17 C 3.451699 3.670927 3.199009 4.475570 3.477009 18 H 3.099659 3.186977 2.647707 4.156837 3.903724 19 H 3.673295 4.172305 3.271582 4.568825 2.983175 20 C 4.903135 4.954297 4.665886 5.952705 4.806348 21 H 5.483125 5.622473 5.352307 6.476020 4.858847 22 H 5.511153 5.604100 5.075317 6.554266 5.412886 23 H 5.140725 4.956421 5.018318 6.218638 5.498092 24 N 5.416514 5.975259 5.537995 6.038387 3.295909 25 O 5.890077 6.545092 5.536773 6.596275 3.972290 26 O 5.704987 6.000986 6.252086 6.204428 4.188607 27 S 6.286516 6.961990 6.160318 6.892450 3.949184 28 S 6.209694 6.691669 6.564052 6.706279 4.106351 29 O 7.705121 8.344682 7.600728 8.309385 5.325432 30 O 7.635967 8.097505 7.946276 8.150545 5.465496 31 F 6.303686 7.161347 6.182887 6.672307 3.544957 32 F 6.283306 6.938239 6.681682 6.525981 3.787431 11 12 13 14 15 11 H 0.000000 12 H 1.781608 0.000000 13 H 1.778587 1.778114 0.000000 14 C 3.151367 3.302516 3.917871 0.000000 15 H 3.444104 3.129234 4.200911 1.090503 0.000000 16 H 4.141300 4.239213 4.696496 1.094874 1.762582 17 C 3.108679 3.914993 4.412839 1.533232 2.175128 18 H 3.489870 4.566099 4.667603 2.162258 3.069189 19 H 2.351288 3.400382 3.927971 2.166415 2.582379 20 C 4.408631 5.027500 5.815189 2.522395 2.701877 21 H 4.528893 4.839260 5.931676 2.775991 2.506951 22 H 4.822564 5.695108 6.384370 3.477846 3.725304 23 H 5.235430 5.742921 6.473149 2.787562 3.017204 24 N 3.319210 2.623451 4.295604 3.220288 2.423160 25 O 3.271324 3.780765 4.898866 4.108785 3.839784 26 O 4.768456 3.453813 4.991420 3.564924 2.570421 27 S 3.582338 3.372474 4.861738 4.343737 3.759286 28 S 4.472301 3.197387 4.949703 4.064500 3.074840 29 O 5.008390 4.627750 6.195778 5.584513 4.859903 30 O 5.727592 4.518064 6.290953 5.338931 4.300815 31 F 3.234973 2.889543 4.168908 5.051401 4.606827 32 F 4.322692 2.709955 4.333240 4.841354 4.056620 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468612 1.094200 0.000000 19 H 3.077000 1.091696 1.759595 0.000000 20 C 2.863894 1.527307 2.162035 2.144251 0.000000 21 H 3.253435 2.170679 3.073359 2.496512 1.093472 22 H 3.849561 2.170962 2.501550 2.478252 1.093314 23 H 2.694976 2.180087 2.528056 3.066690 1.094585 24 N 4.150344 3.526001 4.572704 3.129839 3.810754 25 O 5.118263 3.400523 4.232197 2.534705 3.525577 26 O 4.007761 4.664785 5.610452 4.758349 4.951468 27 S 5.354717 4.126502 5.100825 3.401976 4.273238 28 S 4.781924 4.789505 5.823077 4.581558 5.014076 29 O 6.522154 5.378338 6.383967 4.732959 5.229276 30 O 6.008211 5.909752 6.985984 5.675902 5.850349 31 F 6.123823 4.971541 5.806558 4.087017 5.513593 32 F 5.634210 5.627646 6.555961 5.235300 6.190929 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769661 1.769567 0.000000 24 N 3.105381 4.473649 4.567193 0.000000 25 O 3.088109 3.557071 4.591948 2.459567 0.000000 26 O 4.306353 5.916609 5.243753 2.454107 4.879641 27 S 3.574212 4.577738 5.226338 1.595376 1.445580 28 S 4.224147 5.808352 5.557341 1.592943 3.977926 29 O 4.357521 5.452932 6.115071 2.591072 2.510076 30 O 4.898433 6.543632 6.376563 2.592601 4.561707 31 F 4.991661 5.814996 6.491727 2.521359 2.442071 32 F 5.542104 6.942228 6.821366 2.527748 4.586996 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447826 2.814707 0.000000 29 O 4.565372 1.448559 3.226258 0.000000 30 O 2.510710 3.247610 1.447942 2.978052 0.000000 31 F 4.571319 1.650078 3.384078 2.437436 3.929795 32 F 2.442417 3.363938 1.652745 3.841780 2.439301 31 32 31 F 0.000000 32 F 3.076420 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627962 -0.452089 -0.369275 2 6 0 -2.733404 -2.198892 0.060512 3 1 0 -1.750508 -2.545203 0.386462 4 1 0 -3.452897 -2.335646 0.869995 5 1 0 -3.053555 -2.770699 -0.812622 6 6 0 -4.261952 0.143093 -0.849900 7 1 0 -4.931318 0.114478 0.011745 8 1 0 -4.187224 1.168173 -1.216923 9 1 0 -4.661821 -0.492921 -1.641883 10 6 0 -1.520343 -0.269205 -1.782784 11 1 0 -1.316444 0.785398 -1.968757 12 1 0 -0.588200 -0.797008 -1.594887 13 1 0 -2.009502 -0.700098 -2.658935 14 6 0 -2.052884 0.471917 1.079275 15 1 0 -1.110010 0.015084 1.381743 16 1 0 -2.783853 0.273345 1.869847 17 6 0 -1.880366 1.977500 0.846339 18 1 0 -2.859546 2.439661 0.688580 19 1 0 -1.291297 2.152563 -0.055963 20 6 0 -1.175161 2.637346 2.029537 21 1 0 -0.183023 2.203118 2.180495 22 1 0 -1.048312 3.709455 1.856830 23 1 0 -1.743858 2.509744 2.956045 24 7 0 1.038567 0.087262 0.263659 25 8 0 1.175808 2.391253 -0.586199 26 8 0 0.500042 -1.987110 1.459325 27 16 0 1.931939 1.161804 -0.506063 28 16 0 1.560825 -1.350881 0.706894 29 8 0 3.341521 1.191282 -0.173600 30 8 0 2.932052 -1.437916 1.163728 31 9 0 1.910983 0.580078 -2.050055 32 9 0 1.576336 -2.176114 -0.724998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015285 0.2832965 0.2394841 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1525732757 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0813993923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1050454285 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 449. Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 1529 132. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1067. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-12 for 2340 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405938 A.U. after 5 cycles NFock= 5 Conv=0.50D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002159 0.000003724 0.000001125 2 6 -0.000006978 0.000003462 0.000001713 3 1 -0.000007418 0.000002597 0.000001667 4 1 -0.000006932 0.000006547 0.000002394 5 1 -0.000009018 0.000004333 0.000002379 6 6 -0.000001144 0.000008008 0.000001676 7 1 -0.000000822 0.000010356 0.000002110 8 1 0.000001551 0.000007728 0.000001257 9 1 -0.000003403 0.000008642 0.000002176 10 6 -0.000002566 -0.000000242 0.000000510 11 1 0.000000566 -0.000000728 -0.000000173 12 1 -0.000003619 -0.000002710 -0.000000253 13 1 -0.000004210 0.000000661 0.000000794 14 6 0.000001020 0.000003248 0.000000699 15 1 0.000000073 0.000000131 -0.000000368 16 1 0.000001006 0.000005529 0.000000916 17 6 0.000005721 0.000002802 -0.000000018 18 1 0.000006345 0.000005303 -0.000000005 19 1 0.000004693 0.000000423 -0.000001208 20 6 0.000007903 0.000001450 -0.000001022 21 1 0.000006859 -0.000001254 -0.000001367 22 1 0.000010792 0.000001105 -0.000001542 23 1 0.000007940 0.000003552 -0.000000652 24 7 0.000000071 -0.000006484 -0.000001577 25 8 0.000006164 -0.000006581 -0.000002188 26 8 -0.000004958 -0.000004137 0.000000497 27 16 0.000003268 -0.000008824 -0.000002183 28 16 -0.000003821 -0.000007237 -0.000000831 29 8 0.000003032 -0.000012447 -0.000002929 30 8 -0.000003452 -0.000010919 -0.000001630 31 9 0.000000248 -0.000009633 -0.000001606 32 9 -0.000006754 -0.000008406 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012447 RMS 0.000004648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000110 Search for a local minimum. Step number 70 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 70 DE= 1.19D-08 DEPred=-7.85D-12 R=-1.52D+03 Trust test=-1.52D+03 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00030 0.00047 0.00069 0.00132 Eigenvalues --- 0.00146 0.00168 0.00267 0.00312 0.00340 Eigenvalues --- 0.00389 0.00437 0.00845 0.01105 0.01510 Eigenvalues --- 0.02155 0.02275 0.02628 0.03627 0.03728 Eigenvalues --- 0.04420 0.04536 0.04886 0.05210 0.05434 Eigenvalues --- 0.05499 0.05525 0.05597 0.05847 0.06050 Eigenvalues --- 0.06145 0.06414 0.06706 0.07076 0.07706 Eigenvalues --- 0.08229 0.08978 0.09506 0.10279 0.10425 Eigenvalues --- 0.10861 0.11065 0.11415 0.12106 0.12415 Eigenvalues --- 0.13177 0.13854 0.14104 0.15002 0.15768 Eigenvalues --- 0.15969 0.16051 0.16057 0.16136 0.16462 Eigenvalues --- 0.16729 0.18239 0.18992 0.20561 0.23996 Eigenvalues --- 0.24729 0.24952 0.25234 0.25805 0.29500 Eigenvalues --- 0.29710 0.29823 0.32575 0.33492 0.34074 Eigenvalues --- 0.34254 0.34374 0.34538 0.34608 0.34649 Eigenvalues --- 0.34679 0.34691 0.34703 0.34722 0.34774 Eigenvalues --- 0.34979 0.35466 0.37103 0.39246 0.43625 Eigenvalues --- 0.48028 0.80988 0.90434 0.98655 1.00652 Eigenvalue 1 is 5.37D-05 Eigenvector: D45 D42 D44 D43 R20 1 0.49674 -0.48906 -0.48606 -0.48571 -0.05268 R8 D23 D26 D20 D24 1 -0.04444 0.04232 0.04184 0.04138 0.03960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-6.98161950D-12. DidBck=F Rises=F RFO-DIIS coefs: 4.10022 -4.26710 0.20823 1.43659 -0.47794 Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82805 0.00000 0.00010 0.00001 0.00010 4.82815 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12107 0.00000 -0.00003 0.00000 -0.00003 5.12105 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57911 0.00000 -0.00002 -0.00001 -0.00003 4.57908 R20 4.85739 0.00000 0.00008 0.00002 0.00011 4.85750 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78990 0.00000 0.00001 0.00002 0.00003 4.78993 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01483 R29 3.01023 0.00000 0.00000 0.00000 0.00000 3.01023 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73600 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11820 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12324 0.00000 0.00000 0.00000 0.00000 3.12324 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A2 1.89746 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89890 0.00000 0.00000 0.00000 0.00000 1.89890 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A7 1.90284 0.00000 0.00000 0.00000 0.00000 1.90284 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91152 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58490 0.00000 0.00004 0.00001 0.00005 2.58495 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91395 A15 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90565 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98038 0.00000 -0.00002 0.00000 -0.00001 2.98036 A27 1.85724 0.00000 0.00000 0.00000 0.00000 1.85724 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24745 0.00000 0.00003 0.00001 0.00004 2.24749 A34 2.63885 0.00000 0.00001 0.00000 0.00001 2.63886 A35 1.02597 0.00000 -0.00001 0.00000 -0.00001 1.02596 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92170 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92028 0.00000 0.00000 0.00000 0.00000 1.92027 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89850 A42 2.36485 0.00000 -0.00002 -0.00001 -0.00003 2.36482 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A46 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40268 0.00000 -0.00002 -0.00001 -0.00003 2.40265 A50 1.70664 0.00000 0.00003 0.00001 0.00003 1.70667 A51 2.16366 0.00000 0.00000 0.00000 0.00000 2.16366 A52 2.00141 0.00000 0.00003 0.00001 0.00004 2.00145 A53 1.16551 0.00000 -0.00003 -0.00001 -0.00004 1.16547 A54 2.12134 0.00000 -0.00005 0.00000 -0.00005 2.12129 A55 1.67192 0.00000 -0.00001 -0.00001 -0.00002 1.67190 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88249 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81452 A61 1.80728 0.00000 0.00000 0.00000 0.00000 1.80728 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78523 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81081 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58730 0.00000 0.00003 0.00000 0.00003 1.58733 D1 -3.10488 0.00000 0.00004 0.00000 0.00004 -3.10484 D2 -1.01442 0.00000 0.00004 0.00000 0.00004 -1.01438 D3 1.08390 0.00000 0.00004 0.00000 0.00004 1.08395 D4 1.11881 0.00000 0.00004 0.00000 0.00004 1.11885 D5 -3.07392 0.00000 0.00003 0.00000 0.00003 -3.07389 D6 -0.97560 0.00000 0.00004 0.00000 0.00004 -0.97556 D7 -1.02094 0.00000 0.00004 0.00000 0.00004 -1.02089 D8 1.06952 0.00000 0.00004 0.00000 0.00004 1.06956 D9 -3.11534 0.00000 0.00004 0.00000 0.00005 -3.11530 D10 1.15289 0.00000 0.00002 -0.00001 0.00001 1.15291 D11 -3.03277 0.00000 0.00002 -0.00001 0.00001 -3.03276 D12 -0.94254 0.00000 0.00002 -0.00001 0.00001 -0.94252 D13 -3.06605 0.00000 0.00002 -0.00001 0.00001 -3.06603 D14 -0.96852 0.00000 0.00002 -0.00001 0.00001 -0.96851 D15 1.12171 0.00000 0.00003 -0.00001 0.00002 1.12172 D16 -0.92453 0.00000 0.00002 -0.00001 0.00001 -0.92452 D17 1.17299 0.00000 0.00002 -0.00001 0.00001 1.17301 D18 -3.01996 0.00000 0.00002 -0.00001 0.00001 -3.01995 D19 -2.98991 0.00000 0.00000 0.00000 0.00000 -2.98991 D20 -0.87431 0.00000 0.00000 0.00000 0.00000 -0.87431 D21 1.20950 0.00000 0.00000 0.00000 0.00000 1.20951 D22 1.22269 0.00000 0.00000 0.00000 0.00000 1.22269 D23 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D24 -0.86108 0.00000 0.00000 0.00000 0.00000 -0.86109 D25 -0.88763 0.00000 0.00000 0.00000 -0.00001 -0.88764 D26 1.22796 0.00000 0.00000 0.00000 0.00000 1.22795 D27 -2.97141 0.00000 0.00000 0.00000 0.00000 -2.97141 D28 0.97085 0.00000 0.00001 0.00001 0.00002 0.97087 D29 -1.02207 0.00000 0.00001 0.00001 0.00002 -1.02206 D30 3.11509 0.00000 0.00001 0.00001 0.00002 3.11511 D31 3.05355 0.00000 0.00001 0.00001 0.00002 3.05357 D32 1.06063 0.00000 0.00001 0.00001 0.00002 1.06065 D33 -1.08539 0.00000 0.00001 0.00001 0.00002 -1.08538 D34 -1.13059 0.00000 0.00001 0.00001 0.00002 -1.13057 D35 -3.12351 0.00000 0.00001 0.00001 0.00002 -3.12350 D36 1.01365 0.00000 0.00001 0.00001 0.00002 1.01367 D37 0.49359 0.00000 -0.00005 -0.00001 -0.00005 0.49353 D38 -1.59993 0.00000 -0.00005 -0.00001 -0.00005 -1.59998 D39 2.58637 0.00000 -0.00005 -0.00001 -0.00005 2.58632 D40 0.04179 0.00000 0.00002 0.00000 0.00003 0.04182 D41 -1.39412 0.00000 0.00004 0.00001 0.00005 -1.39407 D42 -0.11638 0.00000 0.00015 0.00003 0.00018 -0.11620 D43 2.00413 0.00000 0.00015 0.00003 0.00018 2.00431 D44 -2.18880 0.00000 0.00015 0.00003 0.00018 -2.18862 D45 -0.75419 0.00000 -0.00018 -0.00003 -0.00022 -0.75441 D46 1.23111 0.00000 -0.00002 0.00000 -0.00002 1.23109 D47 -0.42080 0.00000 -0.00006 -0.00002 -0.00009 -0.42088 D48 -3.07926 0.00000 -0.00001 0.00000 -0.00002 -3.07928 D49 1.55202 0.00000 -0.00006 -0.00002 -0.00008 1.55193 D50 -0.95269 0.00000 -0.00002 0.00000 -0.00002 -0.95271 D51 -2.60459 0.00000 -0.00006 -0.00002 -0.00009 -2.60468 D52 1.18389 0.00000 0.00000 0.00000 0.00000 1.18389 D53 -0.87077 0.00000 0.00000 0.00000 0.00000 -0.87077 D54 -2.97413 0.00000 0.00000 0.00000 0.00000 -2.97413 D55 -2.99766 0.00000 0.00001 0.00000 0.00000 -2.99766 D56 1.23086 0.00000 0.00001 0.00000 0.00000 1.23087 D57 -0.87249 0.00000 0.00000 0.00000 0.00000 -0.87249 D58 -0.90999 0.00000 0.00000 0.00000 0.00000 -0.90999 D59 -2.96465 0.00000 0.00001 0.00000 0.00000 -2.96465 D60 1.21518 0.00000 0.00000 0.00000 0.00000 1.21518 D61 0.72023 0.00000 0.00000 0.00000 -0.00001 0.72022 D62 -2.58053 0.00000 0.00002 0.00000 0.00002 -2.58051 D63 -3.01762 0.00000 0.00001 0.00000 0.00001 -3.01762 D64 -0.03520 0.00000 0.00003 0.00000 0.00004 -0.03516 D65 -0.08774 0.00000 0.00005 0.00002 0.00008 -0.08767 D66 2.04008 0.00000 0.00001 0.00002 0.00003 2.04011 D67 -2.08925 0.00000 0.00001 0.00000 0.00000 -2.08925 D68 0.03857 0.00000 -0.00003 0.00000 -0.00004 0.03853 D69 -1.55349 0.00000 0.00004 0.00001 0.00005 -1.55343 D70 2.64913 0.00000 0.00004 0.00001 0.00006 2.64918 D71 0.57316 0.00000 0.00004 0.00001 0.00006 0.57322 D72 1.04803 0.00000 0.00000 0.00000 0.00000 1.04802 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13523 D74 -1.04975 0.00000 0.00000 0.00000 0.00000 -1.04975 D75 -3.11400 0.00000 0.00000 0.00000 -0.00001 -3.11400 D76 -1.02679 0.00000 0.00000 0.00000 0.00000 -1.02680 D77 1.07142 0.00000 0.00000 0.00000 0.00000 1.07141 D78 -1.06901 0.00000 0.00000 0.00000 -0.00001 -1.06902 D79 1.01819 0.00000 0.00000 0.00000 0.00000 1.01819 D80 3.11640 0.00000 0.00000 0.00000 -0.00001 3.11640 D81 1.25526 0.00000 -0.00005 -0.00001 -0.00005 1.25520 D82 -0.06734 0.00000 0.00000 0.00001 0.00001 -0.06733 D83 2.35776 0.00000 0.00000 0.00001 0.00001 2.35777 D84 -1.97156 0.00000 0.00000 0.00001 0.00001 -1.97155 D85 -3.01844 0.00000 -0.00002 0.00000 -0.00002 -3.01846 D86 -0.59333 0.00000 -0.00003 0.00000 -0.00003 -0.59336 D87 1.36053 0.00000 -0.00002 0.00000 -0.00003 1.36050 D88 0.05606 0.00000 -0.00005 -0.00001 -0.00005 0.05600 D89 -2.36633 0.00000 -0.00005 -0.00001 -0.00006 -2.36639 D90 1.95670 0.00000 -0.00005 -0.00001 -0.00006 1.95664 D91 3.06858 0.00000 -0.00004 0.00000 -0.00004 3.06855 D92 0.64619 0.00000 -0.00004 0.00000 -0.00004 0.64615 D93 -1.31396 0.00000 -0.00004 0.00000 -0.00004 -1.31400 D94 -0.25290 0.00000 0.00000 0.00000 0.00000 -0.25290 D95 -2.64668 0.00000 0.00001 -0.00001 0.00000 -2.64668 D96 1.62690 0.00000 0.00001 0.00000 0.00000 1.62690 D97 1.10367 0.00000 0.00001 0.00000 0.00000 1.10368 D98 -2.78559 0.00000 0.00001 0.00000 0.00001 -2.78558 D99 -0.77919 0.00000 0.00001 0.00000 0.00001 -0.77918 D100 -0.05262 0.00000 0.00005 0.00001 0.00005 -0.05257 D101 2.34130 0.00000 0.00005 0.00001 0.00006 2.34136 D102 -1.93548 0.00000 0.00005 0.00001 0.00005 -1.93543 D103 -0.58566 0.00000 0.00004 0.00000 0.00005 -0.58561 D104 1.36477 0.00000 0.00004 0.00000 0.00005 1.36481 D105 -2.71382 0.00000 0.00004 0.00000 0.00005 -2.71378 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.026254D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160880 -0.597197 -0.028733 2 6 0 0.105545 -2.343444 0.412530 3 1 0 1.084722 -2.646709 0.788698 4 1 0 -0.646162 -2.503191 1.187805 5 1 0 -0.148556 -2.934664 -0.469352 6 6 0 -1.470694 -0.073089 -0.593039 7 1 0 -2.179242 -0.122316 0.235717 8 1 0 -1.419839 0.951291 -0.966053 9 1 0 -1.805731 -0.731088 -1.397051 10 6 0 1.327267 -0.380207 -1.389148 11 1 0 1.497079 0.680369 -1.575404 12 1 0 2.269824 -0.867971 -1.151568 13 1 0 0.898901 -0.837562 -2.283528 14 6 0 0.627364 0.360820 1.436666 15 1 0 1.572227 -0.054694 1.788488 16 1 0 -0.132342 0.138687 2.193141 17 6 0 0.749859 1.870337 1.197600 18 1 0 -0.238452 2.290817 0.988523 19 1 0 1.374298 2.062310 0.322944 20 6 0 1.369734 2.567679 2.406788 21 1 0 2.370174 2.175584 2.609427 22 1 0 1.461286 3.642701 2.229914 23 1 0 0.762530 2.424151 3.306131 24 7 0 3.767690 0.096499 0.774238 25 8 0 3.852510 2.397469 -0.090522 26 8 0 3.256376 -1.988752 1.962907 27 16 0 4.653023 1.200638 0.037835 28 16 0 4.325670 -1.315589 1.256042 29 8 0 6.042524 1.290343 0.437290 30 8 0 5.675619 -1.342931 1.778944 31 9 0 4.730343 0.606505 -1.499626 32 9 0 4.443723 -2.150655 -0.165329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392106 1.091906 0.000000 4 H 2.400853 1.091620 1.782090 0.000000 5 H 2.398676 1.091707 1.785100 1.783242 0.000000 6 C 1.804208 2.941124 3.881091 3.123565 3.154673 7 H 2.402419 3.191383 4.163149 2.987536 3.539790 8 H 2.403136 3.883629 4.722031 4.143806 4.118680 9 H 2.399538 3.086625 4.099002 3.341621 2.909055 10 C 1.805069 2.931373 3.152598 3.878424 3.090199 11 H 2.410351 3.877073 4.102251 4.729044 4.123097 12 H 2.404521 3.050823 2.886694 4.080390 3.253490 13 H 2.384649 3.188389 3.570170 4.148698 2.964159 14 C 1.811849 2.938400 3.110348 3.144258 3.885251 15 H 2.364001 3.046767 2.820599 3.358155 4.043904 16 H 2.358862 3.064008 3.348453 2.873018 4.066279 17 C 2.817714 4.334447 4.547861 4.590939 5.164680 18 H 3.087863 4.682572 5.115650 4.815439 5.425784 19 H 2.944323 4.585677 4.740848 5.066957 5.283614 20 C 4.172473 5.449254 5.467110 5.591376 6.391649 21 H 4.419183 5.511490 5.312434 5.745453 6.475918 22 H 4.976874 6.401160 6.463403 6.580222 7.289675 23 H 4.540027 5.615561 5.670529 5.545306 6.618252 24 N 3.759661 4.415367 3.837150 5.139214 5.106021 25 O 4.753943 6.063750 5.820430 6.774116 6.677102 26 O 3.935117 3.529477 2.554947 4.011887 4.290011 27 S 4.839007 5.777584 5.300816 6.566746 6.357132 28 S 4.417262 4.424642 3.534691 5.112160 5.061333 29 O 6.194652 6.960800 6.340636 7.726105 7.549977 30 O 5.851167 5.821841 4.874090 6.454500 6.442784 31 F 4.948981 5.809242 5.395403 6.767518 6.115963 32 F 4.557919 4.380739 3.526914 5.278464 4.668632 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781453 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925183 3.873280 3.081962 3.152595 0.000000 11 H 3.215651 4.176098 2.992176 3.596188 1.090114 12 H 3.864617 4.719613 4.117978 4.085235 1.087553 13 H 3.009510 4.041427 3.211275 2.848194 1.092056 14 C 2.951242 3.090749 3.211348 3.891294 3.004033 15 H 3.864114 4.060688 4.189506 4.692096 3.203644 16 H 3.098199 2.844192 3.506919 4.055394 3.902884 17 C 3.451688 3.670901 3.199004 4.475563 3.477012 18 H 3.099647 3.186940 2.647710 4.156830 3.903737 19 H 3.673273 4.172271 3.271556 4.568812 2.983180 20 C 4.903127 4.954276 4.665885 5.952700 4.806347 21 H 5.483118 5.622457 5.352303 6.476016 4.858840 22 H 5.511140 5.604071 5.075310 6.554259 5.412888 23 H 5.140723 4.956405 5.018327 6.218635 5.498091 24 N 5.416537 5.975273 5.538027 6.038412 3.295930 25 O 5.890050 6.545058 5.536755 6.596255 3.972250 26 O 5.705069 6.001058 6.252171 6.204511 4.188693 27 S 6.286517 6.961983 6.160327 6.892457 3.949178 28 S 6.209730 6.691699 6.564094 6.706312 4.106384 29 O 7.705126 8.344679 7.600736 8.309398 5.325436 30 O 7.636006 8.097548 7.946319 8.150576 5.465511 31 F 6.303698 7.161352 6.182906 6.672327 3.544959 32 F 6.283275 6.938203 6.681661 6.525947 3.787416 11 12 13 14 15 11 H 0.000000 12 H 1.781608 0.000000 13 H 1.778586 1.778114 0.000000 14 C 3.151362 3.302508 3.917869 0.000000 15 H 3.444087 3.129215 4.200900 1.090503 0.000000 16 H 4.141300 4.239203 4.696497 1.094874 1.762582 17 C 3.108684 3.914999 4.412842 1.533232 2.175129 18 H 3.489890 4.566112 4.667616 2.162258 3.069189 19 H 2.351290 3.400397 3.927971 2.166416 2.582383 20 C 4.408629 5.027499 5.815188 2.522396 2.701877 21 H 4.528882 4.839254 5.931669 2.775991 2.506951 22 H 4.822566 5.695113 6.384370 3.477846 3.725305 23 H 5.235430 5.742916 6.473148 2.787562 3.017205 24 N 3.319247 2.623459 4.295621 3.220299 2.423143 25 O 3.271295 3.780716 4.898827 4.108748 3.839723 26 O 4.768540 3.453895 4.991506 3.564985 2.570478 27 S 3.582347 3.372457 4.861730 4.343727 3.759249 28 S 4.472344 3.197413 4.949729 4.064535 3.074867 29 O 5.008401 4.627748 6.195780 5.584508 4.859878 30 O 5.727617 4.518067 6.290955 5.338989 4.300869 31 F 3.234996 2.889530 4.168907 5.051397 4.606796 32 F 4.322698 2.709941 4.333214 4.841331 4.056592 16 17 18 19 20 16 H 0.000000 17 C 2.183574 0.000000 18 H 2.468608 1.094200 0.000000 19 H 3.077000 1.091696 1.759594 0.000000 20 C 2.863893 1.527307 2.162034 2.144253 0.000000 21 H 3.253434 2.170680 3.073359 2.496518 1.093471 22 H 3.849560 2.170962 2.501550 2.478252 1.093314 23 H 2.694975 2.180086 2.528053 3.066691 1.094585 24 N 4.150340 3.526052 4.572759 3.129921 3.810793 25 O 5.118228 3.400525 4.232220 2.534723 3.525578 26 O 4.007794 4.664857 5.610521 4.758445 4.951516 27 S 5.354700 4.126529 5.100865 3.402030 4.273257 28 S 4.781940 4.789568 5.823138 4.581645 5.014134 29 O 6.522139 5.378361 6.384001 4.733005 5.229290 30 O 6.008258 5.909836 6.986066 5.675999 5.850445 31 F 6.123813 4.971574 5.806609 4.087073 5.513616 32 F 5.634167 5.627662 6.555974 5.235347 6.190950 21 22 23 24 25 21 H 0.000000 22 H 1.767070 0.000000 23 H 1.769661 1.769566 0.000000 24 N 3.105409 4.473705 4.567213 0.000000 25 O 3.088086 3.557102 4.591943 2.459566 0.000000 26 O 4.306395 5.916662 5.243780 2.454108 4.879639 27 S 3.574214 4.577780 5.226345 1.595377 1.445580 28 S 4.224205 5.808421 5.557381 1.592943 3.977928 29 O 4.357521 5.452965 6.115072 2.591074 2.510074 30 O 4.898533 6.543737 6.376649 2.592602 4.561712 31 F 4.991665 5.815039 6.491739 2.521361 2.442072 32 F 5.542131 6.942268 6.821368 2.527748 4.586999 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447826 2.814709 0.000000 29 O 4.565369 1.448559 3.226270 0.000000 30 O 2.510710 3.247600 1.447942 2.978051 0.000000 31 F 4.571331 1.650078 3.384067 2.437436 3.929741 32 F 2.442416 3.363963 1.652745 3.841846 2.439299 31 32 31 F 0.000000 32 F 3.076432 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627960 -0.452117 -0.369274 2 6 0 -2.733364 -2.198921 0.060517 3 1 0 -1.750468 -2.545197 0.386503 4 1 0 -3.452880 -2.335693 0.869977 5 1 0 -3.053466 -2.770745 -0.812625 6 6 0 -4.261963 0.143034 -0.849893 7 1 0 -4.931320 0.114418 0.011759 8 1 0 -4.187255 1.168111 -1.216930 9 1 0 -4.661830 -0.492998 -1.641864 10 6 0 -1.520347 -0.269212 -1.782785 11 1 0 -1.316471 0.785395 -1.968760 12 1 0 -0.588192 -0.796995 -1.594887 13 1 0 -2.009496 -0.700116 -2.658935 14 6 0 -2.052890 0.471901 1.079271 15 1 0 -1.109996 0.015098 1.381724 16 1 0 -2.783841 0.273304 1.869853 17 6 0 -1.880426 1.977490 0.846338 18 1 0 -2.859625 2.439618 0.688598 19 1 0 -1.291380 2.152578 -0.055976 20 6 0 -1.175225 2.637356 2.029527 21 1 0 -0.183071 2.203160 2.180471 22 1 0 -1.048414 3.709470 1.856821 23 1 0 -1.743905 2.509733 2.956043 24 7 0 1.038578 0.087264 0.263672 25 8 0 1.175746 2.391250 -0.586208 26 8 0 0.500134 -1.987103 1.459385 27 16 0 1.931916 1.161826 -0.506062 28 16 0 1.560872 -1.350871 0.706894 29 8 0 3.341498 1.191356 -0.173600 30 8 0 2.932124 -1.437893 1.163654 31 9 0 1.910979 0.580086 -2.050049 32 9 0 1.576314 -2.176117 -0.724992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015267 0.2832955 0.2394827 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1499150488 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0787414775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.1023876040 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 2422 1035. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 9.35D-13 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405936 A.U. after 5 cycles NFock= 5 Conv=0.78D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002064 0.000003625 0.000001192 2 6 -0.000006770 0.000003866 0.000001778 3 1 -0.000007419 0.000002334 0.000001654 4 1 -0.000006932 0.000006538 0.000002412 5 1 -0.000009080 0.000004283 0.000002414 6 6 -0.000001103 0.000007851 0.000001656 7 1 -0.000000845 0.000010394 0.000002093 8 1 0.000001566 0.000007758 0.000001252 9 1 -0.000003412 0.000008697 0.000002164 10 6 -0.000002656 -0.000000151 0.000000349 11 1 0.000000621 -0.000000720 -0.000000106 12 1 -0.000003523 -0.000002731 -0.000000225 13 1 -0.000004256 0.000000560 0.000000863 14 6 0.000000843 0.000003421 0.000000888 15 1 0.000000005 0.000000067 -0.000000535 16 1 0.000001038 0.000005446 0.000000901 17 6 0.000005606 0.000002837 -0.000000017 18 1 0.000006352 0.000005295 0.000000003 19 1 0.000004903 0.000000384 -0.000001093 20 6 0.000007877 0.000001455 -0.000001049 21 1 0.000006871 -0.000001267 -0.000001378 22 1 0.000010802 0.000001097 -0.000001536 23 1 0.000007944 0.000003544 -0.000000652 24 7 0.000000440 -0.000006548 -0.000001641 25 8 0.000006041 -0.000006578 -0.000002225 26 8 -0.000005149 -0.000004095 0.000000360 27 16 0.000003218 -0.000008790 -0.000001907 28 16 -0.000003722 -0.000007213 -0.000000913 29 8 0.000002942 -0.000012507 -0.000002949 30 8 -0.000003528 -0.000010850 -0.000001623 31 9 0.000000217 -0.000009712 -0.000001806 32 9 -0.000006827 -0.000008290 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012507 RMS 0.000004647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000106 Search for a local minimum. Step number 71 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 DE= 2.10D-08 DEPred=-1.03D-10 R=-2.04D+02 Trust test=-2.04D+02 RLast= 5.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00027 0.00045 0.00065 0.00125 Eigenvalues --- 0.00150 0.00171 0.00278 0.00282 0.00317 Eigenvalues --- 0.00382 0.00433 0.00818 0.01009 0.01464 Eigenvalues --- 0.01847 0.02289 0.02419 0.03629 0.03759 Eigenvalues --- 0.04318 0.04511 0.04812 0.05201 0.05449 Eigenvalues --- 0.05470 0.05506 0.05598 0.05846 0.05971 Eigenvalues --- 0.06115 0.06225 0.06707 0.07096 0.07664 Eigenvalues --- 0.08198 0.08740 0.09510 0.09957 0.10410 Eigenvalues --- 0.10852 0.11080 0.11404 0.12201 0.12588 Eigenvalues --- 0.12685 0.13860 0.14125 0.14795 0.15769 Eigenvalues --- 0.15961 0.16015 0.16056 0.16102 0.16293 Eigenvalues --- 0.16821 0.18221 0.18968 0.20675 0.24022 Eigenvalues --- 0.24748 0.24959 0.25331 0.25751 0.29513 Eigenvalues --- 0.29690 0.29806 0.32693 0.33520 0.34078 Eigenvalues --- 0.34255 0.34376 0.34535 0.34607 0.34650 Eigenvalues --- 0.34678 0.34684 0.34704 0.34722 0.34788 Eigenvalues --- 0.34980 0.35486 0.36968 0.39028 0.43821 Eigenvalues --- 0.47927 0.80955 0.90171 0.98809 1.00624 Eigenvalue 1 is 5.13D-05 Eigenvector: D45 D42 D44 D43 R20 1 0.50017 -0.48403 -0.48122 -0.48119 -0.05874 R8 D103 D105 D104 A54 1 -0.05440 -0.04146 -0.04135 -0.04081 0.04075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-7.08673015D-12. DidBck=F Rises=F RFO-DIIS coefs: 3.52146 -4.41186 1.04218 1.15914 -0.31092 Iteration 1 RMS(Cart)= 0.00003993 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82815 0.00000 0.00007 0.00000 0.00007 4.82822 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12105 0.00000 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0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91927 0.00000 0.00000 0.00000 0.00000 1.91927 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98036 0.00000 -0.00003 0.00000 -0.00004 2.98032 A27 1.85724 0.00000 0.00000 0.00000 -0.00001 1.85723 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93501 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24749 0.00000 0.00005 0.00000 0.00005 2.24755 A34 2.63886 0.00000 0.00003 0.00000 0.00003 2.63889 A35 1.02596 0.00000 -0.00001 0.00000 -0.00001 1.02595 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92170 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92027 0.00000 0.00000 0.00000 0.00000 1.92027 A41 1.89850 0.00000 0.00000 0.00000 0.00000 1.89851 A42 2.36482 0.00000 -0.00004 0.00000 -0.00004 2.36478 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A46 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40265 0.00000 -0.00003 -0.00001 -0.00004 2.40261 A50 1.70667 0.00000 0.00003 0.00001 0.00004 1.70671 A51 2.16366 0.00000 0.00001 0.00000 0.00001 2.16367 A52 2.00145 0.00000 0.00005 0.00001 0.00006 2.00150 A53 1.16547 0.00000 -0.00005 0.00000 -0.00005 1.16542 A54 2.12129 0.00000 -0.00008 -0.00001 -0.00009 2.12120 A55 1.67190 0.00000 -0.00002 0.00000 -0.00002 1.67188 A56 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A60 1.81452 0.00000 0.00000 0.00000 0.00000 1.81453 A61 1.80728 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78523 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58733 0.00000 0.00003 0.00001 0.00004 1.58737 D1 -3.10484 0.00000 0.00006 0.00000 0.00005 -3.10478 D2 -1.01438 0.00000 0.00005 0.00000 0.00005 -1.01434 D3 1.08395 0.00000 0.00006 0.00000 0.00006 1.08400 D4 1.11885 0.00000 0.00005 0.00000 0.00005 1.11890 D5 -3.07389 0.00000 0.00004 0.00000 0.00004 -3.07384 D6 -0.97556 0.00000 0.00005 0.00000 0.00005 -0.97551 D7 -1.02089 0.00000 0.00006 0.00000 0.00006 -1.02084 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0.00000 1.22796 D27 -2.97141 0.00000 0.00000 0.00000 0.00000 -2.97141 D28 0.97087 0.00000 0.00001 0.00000 0.00001 0.97088 D29 -1.02206 0.00000 0.00001 0.00000 0.00001 -1.02205 D30 3.11511 0.00000 0.00001 0.00000 0.00001 3.11512 D31 3.05357 0.00000 0.00002 0.00000 0.00002 3.05359 D32 1.06065 0.00000 0.00002 0.00000 0.00002 1.06067 D33 -1.08538 0.00000 0.00002 0.00000 0.00002 -1.08536 D34 -1.13057 0.00000 0.00002 0.00000 0.00002 -1.13055 D35 -3.12350 0.00000 0.00002 0.00000 0.00002 -3.12348 D36 1.01367 0.00000 0.00002 0.00000 0.00002 1.01369 D37 0.49353 0.00000 -0.00004 0.00000 -0.00004 0.49350 D38 -1.59998 0.00000 -0.00003 0.00000 -0.00003 -1.60001 D39 2.58632 0.00000 -0.00004 0.00000 -0.00003 2.58629 D40 0.04182 0.00000 0.00000 0.00000 0.00000 0.04181 D41 -1.39407 0.00000 0.00001 0.00000 0.00001 -1.39406 D42 -0.11620 0.00000 0.00029 0.00000 0.00029 -0.11591 D43 2.00431 0.00000 0.00029 0.00000 0.00029 2.00460 D44 -2.18862 0.00000 0.00029 0.00000 0.00029 -2.18833 D45 -0.75441 0.00000 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0.00003 -3.01758 D64 -0.03516 0.00000 0.00004 0.00000 0.00005 -0.03511 D65 -0.08767 0.00000 0.00012 0.00001 0.00013 -0.08754 D66 2.04011 0.00000 0.00004 0.00000 0.00005 2.04016 D67 -2.08925 0.00000 0.00002 0.00000 0.00003 -2.08922 D68 0.03853 0.00000 -0.00005 0.00000 -0.00005 0.03847 D69 -1.55343 0.00000 0.00007 0.00001 0.00008 -1.55336 D70 2.64918 0.00000 0.00007 0.00001 0.00008 2.64926 D71 0.57322 0.00000 0.00007 0.00001 0.00008 0.57330 D72 1.04802 0.00000 -0.00001 0.00000 -0.00001 1.04802 D73 3.13523 0.00000 0.00000 0.00000 0.00000 3.13522 D74 -1.04975 0.00000 0.00000 0.00000 -0.00001 -1.04975 D75 -3.11400 0.00000 -0.00001 0.00000 -0.00001 -3.11401 D76 -1.02680 0.00000 -0.00001 0.00000 -0.00001 -1.02680 D77 1.07141 0.00000 -0.00001 0.00000 -0.00001 1.07140 D78 -1.06902 0.00000 -0.00001 0.00000 -0.00001 -1.06903 D79 1.01819 0.00000 -0.00001 0.00000 -0.00001 1.01818 D80 3.11640 0.00000 -0.00001 0.00000 -0.00001 3.11639 D81 1.25520 0.00000 -0.00007 -0.00002 -0.00009 1.25511 D82 -0.06733 0.00000 0.00000 -0.00001 -0.00001 -0.06734 D83 2.35777 0.00000 0.00000 -0.00001 -0.00001 2.35776 D84 -1.97155 0.00000 0.00000 -0.00001 -0.00001 -1.97156 D85 -3.01846 0.00000 -0.00002 -0.00001 -0.00003 -3.01849 D86 -0.59336 0.00000 -0.00002 -0.00001 -0.00003 -0.59339 D87 1.36050 0.00000 -0.00002 -0.00001 -0.00003 1.36047 D88 0.05600 0.00000 -0.00007 -0.00001 -0.00008 0.05592 D89 -2.36639 0.00000 -0.00008 -0.00001 -0.00008 -2.36647 D90 1.95664 0.00000 -0.00007 -0.00001 -0.00008 1.95656 D91 3.06855 0.00000 -0.00006 -0.00001 -0.00007 3.06848 D92 0.64615 0.00000 -0.00007 -0.00001 -0.00008 0.64608 D93 -1.31400 0.00000 -0.00006 -0.00001 -0.00007 -1.31407 D94 -0.25290 0.00000 0.00001 0.00001 0.00002 -0.25288 D95 -2.64668 0.00000 0.00001 0.00001 0.00002 -2.64666 D96 1.62690 0.00000 0.00001 0.00001 0.00002 1.62692 D97 1.10368 0.00000 0.00001 0.00000 0.00002 1.10369 D98 -2.78558 0.00000 0.00002 0.00000 0.00002 -2.78556 D99 -0.77918 0.00000 0.00001 0.00000 0.00002 -0.77916 D100 -0.05257 0.00000 0.00007 0.00001 0.00007 -0.05250 D101 2.34136 0.00000 0.00007 0.00001 0.00008 2.34144 D102 -1.93543 0.00000 0.00007 0.00001 0.00008 -1.93535 D103 -0.58561 0.00000 0.00007 0.00001 0.00008 -0.58554 D104 1.36481 0.00000 0.00007 0.00001 0.00008 1.36489 D105 -2.71378 0.00000 0.00007 0.00001 0.00007 -2.71370 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.834860D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160881 -0.597183 -0.028742 2 6 0 0.105575 -2.343431 0.412526 3 1 0 1.084747 -2.646654 0.788740 4 1 0 -0.646159 -2.503196 1.187771 5 1 0 -0.148465 -2.934669 -0.469362 6 6 0 -1.470700 -0.073089 -0.593043 7 1 0 -2.179242 -0.122313 0.235718 8 1 0 -1.419851 0.951289 -0.966064 9 1 0 -1.805738 -0.731095 -1.397048 10 6 0 1.327263 -0.380178 -1.389159 11 1 0 1.497067 0.680400 -1.575410 12 1 0 2.269824 -0.867937 -1.151583 13 1 0 0.898898 -0.837531 -2.283539 14 6 0 0.627364 0.360831 1.436659 15 1 0 1.572242 -0.054669 1.788458 16 1 0 -0.132324 0.138676 2.193144 17 6 0 0.749825 1.870354 1.197605 18 1 0 -0.238500 2.290816 0.988560 19 1 0 1.374235 2.062349 0.322933 20 6 0 1.369718 2.567695 2.406785 21 1 0 2.370167 2.175612 2.609400 22 1 0 1.461249 3.642719 2.229920 23 1 0 0.762535 2.424149 3.306139 24 7 0 3.767706 0.096459 0.774251 25 8 0 3.852484 2.397419 -0.090534 26 8 0 3.256434 -1.988755 1.963003 27 16 0 4.653024 1.200608 0.037844 28 16 0 4.325692 -1.315627 1.256050 29 8 0 6.042517 1.290352 0.437316 30 8 0 5.675677 -1.342986 1.778855 31 9 0 4.730377 0.606459 -1.499607 32 9 0 4.443627 -2.150728 -0.165310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392098 1.091906 0.000000 4 H 2.400854 1.091620 1.782089 0.000000 5 H 2.398683 1.091707 1.785101 1.783243 0.000000 6 C 1.804208 2.941133 3.881091 3.123553 3.154717 7 H 2.402419 3.191397 4.163142 2.987532 3.539850 8 H 2.403134 3.883634 4.722027 4.143799 4.118713 9 H 2.399539 3.086633 4.099017 3.341595 2.909105 10 C 1.805069 2.931373 3.152613 3.878423 3.090182 11 H 2.410352 3.877072 4.102255 4.729045 4.123086 12 H 2.404521 3.050818 2.886710 4.080393 3.253448 13 H 2.384649 3.188394 3.570205 4.148691 2.964151 14 C 1.811849 2.938391 3.110300 3.144274 3.885247 15 H 2.363996 3.046758 2.820545 3.358186 4.043882 16 H 2.358863 3.063993 3.348384 2.873028 4.066282 17 C 2.817716 4.334442 4.547824 4.590948 5.164682 18 H 3.087871 4.682568 5.115615 4.815435 5.425802 19 H 2.944319 4.585675 4.740832 5.066965 5.283609 20 C 4.172473 5.449245 5.467057 5.591394 6.391643 21 H 4.419177 5.511477 5.312378 5.745476 6.475898 22 H 4.976874 6.401153 6.463355 6.580236 7.289672 23 H 4.540029 5.615551 5.670464 5.545325 6.618252 24 N 3.759670 4.415326 3.837075 5.139203 5.105948 25 O 4.753882 6.063666 5.820323 6.774059 6.676995 26 O 3.935221 3.529545 2.554985 4.011965 4.290046 27 S 4.838991 5.777533 5.300742 6.566722 6.357049 28 S 4.417295 4.424624 3.534648 5.112170 5.061267 29 O 6.194646 6.960766 6.340584 7.726097 7.549909 30 O 5.851205 5.821837 4.874066 6.454540 6.442714 31 F 4.948989 5.809208 5.395359 6.767503 6.115888 32 F 4.557858 4.380608 3.526788 5.278351 4.668439 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781454 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925184 3.873280 3.081955 3.152602 0.000000 11 H 3.215654 4.176096 2.992172 3.596199 1.090114 12 H 3.864618 4.719613 4.117973 4.085240 1.087553 13 H 3.009509 4.041428 3.211264 2.848202 1.092056 14 C 2.951245 3.090748 3.211356 3.891296 3.004030 15 H 3.864115 4.060691 4.189506 4.692095 3.203626 16 H 3.098215 2.844205 3.506945 4.055404 3.902883 17 C 3.451684 3.670883 3.199006 4.475563 3.477021 18 H 3.099650 3.186917 2.647730 4.156838 3.903763 19 H 3.673249 4.172235 3.271526 4.568795 2.983186 20 C 4.903129 4.954269 4.665894 5.952704 4.806344 21 H 5.483115 5.622450 5.352303 6.476014 4.858825 22 H 5.511140 5.604059 5.075317 6.554262 5.412890 23 H 5.140735 4.956410 5.018351 6.218647 5.498090 24 N 5.416561 5.975288 5.538066 6.038432 3.295950 25 O 5.890009 6.545014 5.536728 6.596215 3.972179 26 O 5.705168 6.001141 6.252274 6.204614 4.188819 27 S 6.286519 6.961978 6.160341 6.892460 3.949165 28 S 6.209766 6.691729 6.564142 6.706343 4.106430 29 O 7.705131 8.344674 7.600748 8.309407 5.325439 30 O 7.636049 8.097597 7.946370 8.150604 5.465530 31 F 6.303729 7.161376 6.182951 6.672359 3.544974 32 F 6.283216 6.938133 6.681623 6.525880 3.787397 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778586 1.778113 0.000000 14 C 3.151360 3.302506 3.917866 0.000000 15 H 3.444066 3.129197 4.200884 1.090503 0.000000 16 H 4.141302 4.239197 4.696498 1.094874 1.762583 17 C 3.108694 3.915012 4.412848 1.533233 2.175130 18 H 3.489924 4.566139 4.667640 2.162257 3.069189 19 H 2.351293 3.400420 3.927970 2.166417 2.582390 20 C 4.408625 5.027499 5.815185 2.522396 2.701876 21 H 4.528863 4.839242 5.931654 2.775989 2.506947 22 H 4.822567 5.695119 6.384371 3.477846 3.725303 23 H 5.235430 5.742913 6.473149 2.787563 3.017204 24 N 3.319292 2.623461 4.295635 3.220314 2.423122 25 O 3.271239 3.780633 4.898759 4.108699 3.839642 26 O 4.768661 3.454024 4.991634 3.565052 2.570536 27 S 3.582356 3.372426 4.861717 4.343713 3.759201 28 S 4.472405 3.197455 4.949765 4.064573 3.074892 29 O 5.008416 4.627745 6.195785 5.584494 4.859838 30 O 5.727650 4.518073 6.290958 5.339059 4.300934 31 F 3.235044 2.889513 4.168919 5.051406 4.606765 32 F 4.322717 2.709928 4.333184 4.841290 4.056541 16 17 18 19 20 16 H 0.000000 17 C 2.183574 0.000000 18 H 2.468604 1.094200 0.000000 19 H 3.077000 1.091697 1.759593 0.000000 20 C 2.863897 1.527307 2.162034 2.144256 0.000000 21 H 3.253435 2.170681 3.073359 2.496526 1.093471 22 H 3.849564 2.170962 2.501552 2.478254 1.093314 23 H 2.694980 2.180084 2.528048 3.066692 1.094585 24 N 4.150334 3.526122 4.572834 3.130034 3.810842 25 O 5.118184 3.400528 4.232252 2.534748 3.525581 26 O 4.007818 4.664937 5.610599 4.758565 4.951552 27 S 5.354678 4.126569 5.100923 3.402107 4.273278 28 S 4.781950 4.789646 5.823214 4.581760 5.014196 29 O 6.522113 5.378385 6.384040 4.733067 5.229289 30 O 6.008314 5.909943 6.986170 5.676128 5.850556 31 F 6.123814 4.971638 5.806701 4.087170 5.513654 32 F 5.634093 5.627682 6.555992 5.235414 6.190969 21 22 23 24 25 21 H 0.000000 22 H 1.767071 0.000000 23 H 1.769660 1.769566 0.000000 24 N 3.105441 4.473776 4.567237 0.000000 25 O 3.088059 3.557146 4.591938 2.459564 0.000000 26 O 4.306420 5.916708 5.243784 2.454108 4.879632 27 S 3.574209 4.577831 5.226349 1.595377 1.445580 28 S 4.224262 5.808498 5.557417 1.592942 3.977929 29 O 4.357498 5.452988 6.115052 2.591075 2.510073 30 O 4.898647 6.543862 6.376745 2.592603 4.561719 31 F 4.991671 5.815105 6.491762 2.521362 2.442073 32 F 5.542154 6.942314 6.821356 2.527745 4.587011 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447825 2.814713 0.000000 29 O 4.565361 1.448559 3.226289 0.000000 30 O 2.510710 3.247585 1.447942 2.978048 0.000000 31 F 4.571358 1.650076 3.384055 2.437436 3.929662 32 F 2.442413 3.364010 1.652745 3.841957 2.439297 31 32 31 F 0.000000 32 F 3.076467 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627952 -0.452150 -0.369277 2 6 0 -2.733285 -2.198957 0.060519 3 1 0 -1.750381 -2.545169 0.386549 4 1 0 -3.452824 -2.335762 0.869953 5 1 0 -3.053317 -2.770809 -0.812630 6 6 0 -4.261977 0.142950 -0.849885 7 1 0 -4.931325 0.114322 0.011773 8 1 0 -4.187300 1.168026 -1.216930 9 1 0 -4.661833 -0.493099 -1.641848 10 6 0 -1.520351 -0.269205 -1.782792 11 1 0 -1.316509 0.785409 -1.968765 12 1 0 -0.588180 -0.796961 -1.594903 13 1 0 -2.009492 -0.700120 -2.658943 14 6 0 -2.052899 0.471880 1.079267 15 1 0 -1.109979 0.015113 1.381695 16 1 0 -2.783825 0.273244 1.869862 17 6 0 -1.880503 1.977480 0.846347 18 1 0 -2.859727 2.439568 0.688642 19 1 0 -1.291494 2.152604 -0.055984 20 6 0 -1.175297 2.637361 2.029524 21 1 0 -0.183124 2.203201 2.180441 22 1 0 -1.048531 3.709482 1.856826 23 1 0 -1.743950 2.509707 2.956052 24 7 0 1.038590 0.087262 0.263677 25 8 0 1.175658 2.391243 -0.586229 26 8 0 0.500245 -1.987082 1.459475 27 16 0 1.931885 1.161855 -0.506064 28 16 0 1.560924 -1.350859 0.706893 29 8 0 3.341462 1.191457 -0.173589 30 8 0 2.932211 -1.437866 1.163551 31 9 0 1.910990 0.580095 -2.050043 32 9 0 1.576263 -2.176135 -0.724976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015237 0.2832950 0.2394817 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1473738935 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0762006380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0998468431 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000002 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 2433 740. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 293. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-12 for 2430 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405933 A.U. after 6 cycles NFock= 6 Conv=0.44D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002024 0.000003576 0.000001191 2 6 -0.000006620 0.000004316 0.000001909 3 1 -0.000007599 0.000001627 0.000001600 4 1 -0.000006963 0.000006534 0.000002404 5 1 -0.000009102 0.000004295 0.000002389 6 6 -0.000001123 0.000007827 0.000001643 7 1 -0.000000854 0.000010403 0.000002100 8 1 0.000001544 0.000007748 0.000001254 9 1 -0.000003422 0.000008672 0.000002174 10 6 -0.000002609 -0.000000122 0.000000311 11 1 0.000000535 -0.000000740 -0.000000121 12 1 -0.000003507 -0.000002746 -0.000000079 13 1 -0.000004243 0.000000558 0.000000840 14 6 0.000000932 0.000003501 0.000000734 15 1 0.000000030 0.000000220 -0.000000359 16 1 0.000001032 0.000005438 0.000000908 17 6 0.000005366 0.000002673 -0.000000236 18 1 0.000006337 0.000005292 0.000000004 19 1 0.000005221 0.000000431 -0.000000850 20 6 0.000007878 0.000001469 -0.000001002 21 1 0.000006873 -0.000001258 -0.000001377 22 1 0.000010795 0.000001098 -0.000001543 23 1 0.000007953 0.000003550 -0.000000645 24 7 0.000000392 -0.000006133 -0.000001471 25 8 0.000006085 -0.000006604 -0.000002333 26 8 -0.000005158 -0.000004047 0.000000082 27 16 0.000002901 -0.000008713 -0.000001352 28 16 -0.000003439 -0.000007458 -0.000000802 29 8 0.000003016 -0.000012480 -0.000003040 30 8 -0.000003615 -0.000010811 -0.000001577 31 9 0.000000246 -0.000009874 -0.000002373 32 9 -0.000006856 -0.000008243 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012480 RMS 0.000004644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000073 Search for a local minimum. Step number 72 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 2.87D-08 DEPred=-1.83D-10 R=-1.57D+02 Trust test=-1.57D+02 RLast= 8.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00030 0.00043 0.00067 0.00122 Eigenvalues --- 0.00159 0.00176 0.00235 0.00297 0.00320 Eigenvalues --- 0.00377 0.00430 0.00743 0.00899 0.01362 Eigenvalues --- 0.01648 0.02304 0.02453 0.03630 0.03787 Eigenvalues --- 0.03950 0.04482 0.04738 0.05197 0.05289 Eigenvalues --- 0.05481 0.05502 0.05586 0.05686 0.05990 Eigenvalues --- 0.06089 0.06164 0.06705 0.07071 0.07637 Eigenvalues --- 0.07775 0.08398 0.09269 0.09913 0.10336 Eigenvalues --- 0.10814 0.11080 0.11135 0.11864 0.12381 Eigenvalues --- 0.12816 0.13858 0.14132 0.14768 0.15755 Eigenvalues --- 0.15890 0.15974 0.16058 0.16078 0.16260 Eigenvalues --- 0.16770 0.18242 0.18964 0.20572 0.24002 Eigenvalues --- 0.24691 0.24975 0.25270 0.25718 0.29350 Eigenvalues --- 0.29542 0.29779 0.32502 0.33495 0.34076 Eigenvalues --- 0.34254 0.34374 0.34533 0.34607 0.34649 Eigenvalues --- 0.34677 0.34680 0.34703 0.34721 0.34777 Eigenvalues --- 0.34973 0.35324 0.36849 0.38876 0.43765 Eigenvalues --- 0.47848 0.80947 0.89827 0.98612 1.00489 Eigenvalue 1 is 5.37D-05 Eigenvector: D45 D42 D44 D43 D41 1 0.50144 -0.48287 -0.48061 -0.48041 0.05525 D40 D39 A54 D38 R8 1 0.04356 -0.04253 0.04242 -0.04192 -0.04143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-2.78128903D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.48503 -0.59121 -0.43257 0.76112 -0.22237 Iteration 1 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82822 0.00000 0.00000 0.00000 0.00000 4.82823 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12102 0.00000 0.00000 -0.00001 -0.00001 5.12101 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57904 0.00000 -0.00001 -0.00001 -0.00001 4.57902 R20 4.85761 0.00000 0.00002 0.00001 0.00003 4.85764 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.78998 0.00000 0.00001 0.00001 0.00002 4.79000 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01483 0.00000 0.00000 0.00000 0.00000 3.01483 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00000 0.00000 0.00000 3.12323 A1 1.90745 0.00000 0.00000 0.00000 0.00000 1.90746 A2 1.89746 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A7 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91150 0.00000 0.00000 0.00000 0.00000 1.91150 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58502 0.00000 0.00002 0.00000 0.00003 2.58504 A14 1.91395 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 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-0.05247 D101 2.34144 0.00000 0.00002 0.00000 0.00003 2.34147 D102 -1.93535 0.00000 0.00002 0.00000 0.00002 -1.93533 D103 -0.58554 0.00000 0.00002 0.00000 0.00002 -0.58551 D104 1.36489 0.00000 0.00002 0.00000 0.00002 1.36491 D105 -2.71370 0.00000 0.00002 0.00000 0.00002 -2.71368 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.178993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160882 -0.597179 -0.028745 2 6 0 0.105588 -2.343424 0.412528 3 1 0 1.084759 -2.646633 0.788757 4 1 0 -0.646153 -2.503194 1.187766 5 1 0 -0.148434 -2.934672 -0.469358 6 6 0 -1.470701 -0.073090 -0.593047 7 1 0 -2.179244 -0.122319 0.235713 8 1 0 -1.419854 0.951289 -0.966065 9 1 0 -1.805735 -0.731095 -1.397055 10 6 0 1.327262 -0.380169 -1.389163 11 1 0 1.497064 0.680409 -1.575413 12 1 0 2.269824 -0.867928 -1.151592 13 1 0 0.898895 -0.837522 -2.283543 14 6 0 0.627364 0.360836 1.436656 15 1 0 1.572247 -0.054661 1.788445 16 1 0 -0.132317 0.138671 2.193146 17 6 0 0.749814 1.870360 1.197608 18 1 0 -0.238516 2.290817 0.988573 19 1 0 1.374213 2.062363 0.322930 20 6 0 1.369712 2.567700 2.406785 21 1 0 2.370164 2.175621 2.609393 22 1 0 1.461236 3.642725 2.229924 23 1 0 0.762535 2.424148 3.306144 24 7 0 3.767711 0.096445 0.774253 25 8 0 3.852478 2.397403 -0.090533 26 8 0 3.256449 -1.988756 1.963032 27 16 0 4.653025 1.200597 0.037847 28 16 0 4.325696 -1.315641 1.256051 29 8 0 6.042516 1.290351 0.437322 30 8 0 5.675693 -1.343007 1.778827 31 9 0 4.730384 0.606448 -1.499604 32 9 0 4.443594 -2.150753 -0.165305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392095 1.091906 0.000000 4 H 2.400854 1.091620 1.782089 0.000000 5 H 2.398685 1.091707 1.785101 1.783244 0.000000 6 C 1.804208 2.941137 3.881092 3.123552 3.154732 7 H 2.402420 3.191400 4.163140 2.987531 3.539865 8 H 2.403133 3.883636 4.722026 4.143797 4.118728 9 H 2.399540 3.086642 4.099027 3.341596 2.909127 10 C 1.805069 2.931373 3.152618 3.878423 3.090178 11 H 2.410352 3.877071 4.102256 4.729045 4.123085 12 H 2.404522 3.050816 2.886715 4.080394 3.253435 13 H 2.384648 3.188398 3.570218 4.148690 2.964153 14 C 1.811849 2.938386 3.110281 3.144274 3.885244 15 H 2.363992 3.046748 2.820521 3.358189 4.043870 16 H 2.358864 3.063984 3.348358 2.873024 4.066279 17 C 2.817717 4.334439 4.547810 4.590948 5.164684 18 H 3.087875 4.682566 5.115603 4.815432 5.425809 19 H 2.944318 4.585673 4.740825 5.066965 5.283610 20 C 4.172473 5.449240 5.467036 5.591394 6.391640 21 H 4.419176 5.511469 5.312355 5.745477 6.475889 22 H 4.976875 6.401148 6.463337 6.580236 7.289672 23 H 4.540031 5.615544 5.670439 5.545325 6.618249 24 N 3.759672 4.415308 3.837045 5.139193 5.105920 25 O 4.753864 6.063638 5.820285 6.774038 6.676963 26 O 3.935250 3.529557 2.554987 4.011980 4.290047 27 S 4.838985 5.777513 5.300713 6.566709 6.357020 28 S 4.417303 4.424611 3.534625 5.112165 5.061239 29 O 6.194643 6.960751 6.340560 7.726089 7.549884 30 O 5.851215 5.821827 4.874049 6.454543 6.442685 31 F 4.948989 5.809194 5.395342 6.767495 6.115865 32 F 4.557836 4.380560 3.526741 5.278309 4.668372 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091366 1.781454 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925182 3.873279 3.081954 3.152599 0.000000 11 H 3.215654 4.176097 2.992171 3.596197 1.090114 12 H 3.864617 4.719614 4.117972 4.085237 1.087553 13 H 3.009504 4.041424 3.211260 2.848195 1.092056 14 C 2.951247 3.090753 3.211355 3.891298 3.004030 15 H 3.864114 4.060695 4.189502 4.692094 3.203618 16 H 3.098223 2.844216 3.506951 4.055411 3.902884 17 C 3.451685 3.670884 3.199004 4.475564 3.477027 18 H 3.099654 3.186918 2.647735 4.156843 3.903774 19 H 3.673242 4.172230 3.271514 4.568788 2.983191 20 C 4.903133 4.954275 4.665895 5.952706 4.806346 21 H 5.483116 5.622455 5.352300 6.476014 4.858823 22 H 5.511144 5.604064 5.075318 6.554264 5.412894 23 H 5.140742 4.956420 5.018356 6.218653 5.498092 24 N 5.416568 5.975295 5.538076 6.038435 3.295955 25 O 5.889999 6.545006 5.536722 6.596202 3.972162 26 O 5.705195 6.001164 6.252302 6.204644 4.188857 27 S 6.286519 6.961979 6.160345 6.892457 3.949162 28 S 6.209776 6.691738 6.564154 6.706349 4.106443 29 O 7.705132 8.344676 7.600751 8.309406 5.325440 30 O 7.636060 8.097612 7.946384 8.150610 5.465535 31 F 6.303735 7.161382 6.182961 6.672361 3.544976 32 F 6.283194 6.938108 6.681610 6.525853 3.787391 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778586 1.778113 0.000000 14 C 3.151359 3.302509 3.917866 0.000000 15 H 3.444056 3.129192 4.200877 1.090503 0.000000 16 H 4.141304 4.239198 4.696498 1.094874 1.762583 17 C 3.108700 3.915022 4.412852 1.533233 2.175130 18 H 3.489939 4.566152 4.667649 2.162256 3.069189 19 H 2.351296 3.400433 3.927972 2.166417 2.582391 20 C 4.408627 5.027504 5.815186 2.522396 2.701877 21 H 4.528859 4.839243 5.931651 2.775988 2.506947 22 H 4.822571 5.695126 6.384374 3.477846 3.725304 23 H 5.235433 5.742917 6.473151 2.787564 3.017206 24 N 3.319305 2.623464 4.295639 3.220319 2.423114 25 O 3.271225 3.780613 4.898744 4.108683 3.839614 26 O 4.768697 3.454065 4.991673 3.565072 2.570552 27 S 3.582359 3.372419 4.861715 4.343709 3.759183 28 S 4.472423 3.197469 4.949777 4.064585 3.074898 29 O 5.008420 4.627745 6.195788 5.584490 4.859825 30 O 5.727660 4.518075 6.290960 5.339081 4.300953 31 F 3.235055 2.889508 4.168924 5.051408 4.606752 32 F 4.322722 2.709923 4.333175 4.841277 4.056523 16 17 18 19 20 16 H 0.000000 17 C 2.183574 0.000000 18 H 2.468603 1.094200 0.000000 19 H 3.077000 1.091697 1.759593 0.000000 20 C 2.863898 1.527307 2.162033 2.144258 0.000000 21 H 3.253435 2.170681 3.073359 2.496529 1.093471 22 H 3.849566 2.170962 2.501553 2.478254 1.093314 23 H 2.694982 2.180084 2.528046 3.066693 1.094585 24 N 4.150332 3.526147 4.572861 3.130073 3.810861 25 O 5.118169 3.400531 4.232265 2.534759 3.525582 26 O 4.007821 4.664962 5.610623 4.758604 4.951564 27 S 5.354670 4.126583 5.100944 3.402134 4.273287 28 S 4.781951 4.789672 5.823239 4.581799 5.014217 29 O 6.522104 5.378396 6.384056 4.733090 5.229293 30 O 6.008329 5.909978 6.986204 5.676171 5.850593 31 F 6.123812 4.971657 5.806728 4.087200 5.513666 32 F 5.634067 5.627691 6.556000 5.235439 6.190977 21 22 23 24 25 21 H 0.000000 22 H 1.767071 0.000000 23 H 1.769660 1.769566 0.000000 24 N 3.105455 4.473802 4.567248 0.000000 25 O 3.088049 3.557160 4.591936 2.459563 0.000000 26 O 4.306428 5.916722 5.243784 2.454108 4.879629 27 S 3.574210 4.577849 5.226351 1.595377 1.445580 28 S 4.224281 5.808524 5.557429 1.592942 3.977929 29 O 4.357495 5.453000 6.115049 2.591076 2.510072 30 O 4.898684 6.543903 6.376776 2.592602 4.561720 31 F 4.991673 5.815126 6.491769 2.521362 2.442073 32 F 5.542163 6.942332 6.821354 2.527743 4.587018 26 27 28 29 30 26 O 0.000000 27 S 3.978535 0.000000 28 S 1.447825 2.814715 0.000000 29 O 4.565359 1.448559 3.226295 0.000000 30 O 2.510710 3.247582 1.447942 2.978048 0.000000 31 F 4.571369 1.650076 3.384055 2.437436 3.929643 32 F 2.442412 3.364028 1.652744 3.841993 2.439297 31 32 31 F 0.000000 32 F 3.076485 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627948 -0.452160 -0.369279 2 6 0 -2.733255 -2.198967 0.060523 3 1 0 -1.750347 -2.545157 0.386567 4 1 0 -3.452799 -2.335781 0.869950 5 1 0 -3.053265 -2.770832 -0.812625 6 6 0 -4.261980 0.142921 -0.849887 7 1 0 -4.931328 0.114284 0.011771 8 1 0 -4.187313 1.167999 -1.216929 9 1 0 -4.661828 -0.493129 -1.641852 10 6 0 -1.520352 -0.269203 -1.782796 11 1 0 -1.316520 0.785413 -1.968767 12 1 0 -0.588176 -0.796952 -1.594912 13 1 0 -2.009492 -0.700121 -2.658945 14 6 0 -2.052902 0.471875 1.079264 15 1 0 -1.109974 0.015118 1.381682 16 1 0 -2.783819 0.273224 1.869864 17 6 0 -1.880529 1.977478 0.846350 18 1 0 -2.859760 2.439553 0.688657 19 1 0 -1.291532 2.152615 -0.055986 20 6 0 -1.175322 2.637364 2.029524 21 1 0 -0.183142 2.203214 2.180432 22 1 0 -1.048570 3.709486 1.856829 23 1 0 -1.743967 2.509699 2.956056 24 7 0 1.038593 0.087260 0.263677 25 8 0 1.175632 2.391242 -0.586230 26 8 0 0.500277 -1.987074 1.459502 27 16 0 1.931876 1.161864 -0.506064 28 16 0 1.560938 -1.350856 0.706893 29 8 0 3.341452 1.191487 -0.173587 30 8 0 2.932236 -1.437859 1.163519 31 9 0 1.910991 0.580103 -2.050042 32 9 0 1.576245 -2.176142 -0.724971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015225 0.2832949 0.2394814 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1465864007 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0754132444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0990594711 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 2019 806. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 9.43D-13 for 2435 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405932 A.U. after 5 cycles NFock= 5 Conv=0.36D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002077 0.000003633 0.000001138 2 6 -0.000006732 0.000004288 0.000001925 3 1 -0.000007653 0.000001405 0.000001561 4 1 -0.000006969 0.000006532 0.000002405 5 1 -0.000009082 0.000004340 0.000002351 6 6 -0.000001149 0.000007924 0.000001664 7 1 -0.000000837 0.000010386 0.000002126 8 1 0.000001527 0.000007709 0.000001250 9 1 -0.000003410 0.000008610 0.000002206 10 6 -0.000002485 -0.000000171 0.000000378 11 1 0.000000476 -0.000000754 -0.000000174 12 1 -0.000003587 -0.000002718 0.000000027 13 1 -0.000004203 0.000000627 0.000000792 14 6 0.000001085 0.000003352 0.000000527 15 1 0.000000076 0.000000407 -0.000000111 16 1 0.000001007 0.000005496 0.000000918 17 6 0.000005292 0.000002592 -0.000000370 18 1 0.000006332 0.000005298 0.000000008 19 1 0.000005316 0.000000468 -0.000000752 20 6 0.000007883 0.000001460 -0.000000988 21 1 0.000006874 -0.000001254 -0.000001380 22 1 0.000010787 0.000001098 -0.000001557 23 1 0.000007959 0.000003557 -0.000000630 24 7 0.000000242 -0.000005945 -0.000001242 25 8 0.000005966 -0.000006510 -0.000002331 26 8 -0.000005054 -0.000003970 -0.000000029 27 16 0.000002830 -0.000008805 -0.000001641 28 16 -0.000003508 -0.000007572 -0.000000804 29 8 0.000003166 -0.000012537 -0.000002958 30 8 -0.000003560 -0.000010794 -0.000001564 31 9 0.000000278 -0.000009894 -0.000002322 32 9 -0.000006789 -0.000008261 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012537 RMS 0.000004641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000046 Search for a local minimum. Step number 73 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 DE= 9.66D-09 DEPred=-1.18D-11 R=-8.19D+02 Trust test=-8.19D+02 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00028 0.00042 0.00070 0.00127 Eigenvalues --- 0.00158 0.00188 0.00226 0.00304 0.00322 Eigenvalues --- 0.00377 0.00432 0.00716 0.00897 0.01324 Eigenvalues --- 0.01615 0.02294 0.02478 0.03517 0.03644 Eigenvalues --- 0.03825 0.04477 0.04695 0.05156 0.05198 Eigenvalues --- 0.05471 0.05502 0.05581 0.05638 0.05862 Eigenvalues --- 0.06072 0.06151 0.06705 0.06978 0.07488 Eigenvalues --- 0.07600 0.08292 0.09218 0.09891 0.10184 Eigenvalues --- 0.10752 0.10945 0.11122 0.11788 0.12371 Eigenvalues --- 0.12773 0.13861 0.14123 0.14763 0.15743 Eigenvalues --- 0.15864 0.15972 0.16057 0.16078 0.16261 Eigenvalues --- 0.16718 0.18250 0.18967 0.20517 0.24016 Eigenvalues --- 0.24617 0.24988 0.25226 0.25698 0.29226 Eigenvalues --- 0.29537 0.29767 0.32360 0.33489 0.34071 Eigenvalues --- 0.34251 0.34373 0.34532 0.34605 0.34648 Eigenvalues --- 0.34677 0.34680 0.34702 0.34721 0.34765 Eigenvalues --- 0.34967 0.35285 0.36887 0.39116 0.43594 Eigenvalues --- 0.47804 0.80913 0.89676 0.98309 1.00438 Eigenvalue 1 is 5.03D-05 Eigenvector: D45 D42 D43 D44 R8 1 0.50282 -0.48144 -0.47894 -0.47827 -0.06168 A54 D41 R20 D103 D105 1 0.04605 0.04578 -0.04508 -0.04426 -0.04426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-8.26421101D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.09696 -0.01735 -0.29287 0.15704 0.05622 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82823 0.00000 -0.00002 0.00001 -0.00001 4.82822 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12101 0.00000 0.00000 0.00000 0.00000 5.12101 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57902 0.00000 0.00000 0.00000 0.00001 4.57903 R20 4.85764 0.00000 -0.00002 -0.00001 -0.00002 4.85762 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.79000 0.00000 0.00000 0.00000 0.00000 4.79000 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01483 0.00000 0.00000 0.00000 0.00000 3.01483 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00000 0.00000 0.00000 3.12323 A1 1.90746 0.00000 0.00000 0.00000 0.00000 1.90746 A2 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A7 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91150 0.00000 0.00000 0.00000 0.00000 1.91150 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58504 0.00000 0.00000 0.00000 0.00000 2.58504 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98031 0.00000 0.00000 0.00000 0.00000 2.98031 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85723 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93501 0.00000 0.00000 0.00000 0.00000 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24757 0.00000 0.00000 0.00000 -0.00001 2.24756 A34 2.63889 0.00000 0.00000 0.00000 0.00000 2.63890 A35 1.02595 0.00000 0.00000 0.00000 0.00000 1.02595 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92027 0.00000 0.00000 0.00000 0.00000 1.92027 A41 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A42 2.36477 0.00000 0.00000 0.00000 0.00001 2.36478 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A46 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40260 0.00000 0.00000 0.00000 0.00001 2.40260 A50 1.70672 0.00000 0.00000 0.00000 -0.00001 1.70671 A51 2.16367 0.00000 0.00000 0.00000 0.00000 2.16367 A52 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A53 1.16540 0.00000 0.00000 0.00000 0.00000 1.16541 A54 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 A55 1.67187 0.00000 0.00000 0.00000 0.00000 1.67188 A56 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A57 2.03520 0.00000 0.00000 0.00000 0.00000 2.03519 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A60 1.81453 0.00000 0.00000 0.00000 0.00000 1.81453 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78523 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58738 0.00000 0.00000 0.00000 0.00000 1.58738 D1 -3.10476 0.00000 0.00000 0.00000 0.00000 -3.10477 D2 -1.01432 0.00000 0.00000 0.00000 0.00000 -1.01432 D3 1.08402 0.00000 0.00000 0.00000 0.00000 1.08402 D4 1.11891 0.00000 0.00000 0.00000 0.00000 1.11891 D5 -3.07383 0.00000 0.00000 0.00000 0.00000 -3.07383 D6 -0.97549 0.00000 0.00000 0.00000 0.00000 -0.97549 D7 -1.02082 0.00000 0.00000 0.00000 0.00000 -1.02082 D8 1.06962 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1.22796 D27 -2.97141 0.00000 0.00000 0.00000 0.00000 -2.97141 D28 0.97089 0.00000 0.00000 0.00000 0.00000 0.97088 D29 -1.02204 0.00000 0.00000 0.00000 0.00000 -1.02204 D30 3.11512 0.00000 0.00000 0.00000 0.00000 3.11511 D31 3.05360 0.00000 0.00000 0.00000 0.00000 3.05360 D32 1.06068 0.00000 0.00000 0.00000 0.00000 1.06067 D33 -1.08535 0.00000 0.00000 0.00000 0.00000 -1.08536 D34 -1.13054 0.00000 0.00000 0.00000 0.00000 -1.13055 D35 -3.12347 0.00000 0.00000 0.00000 0.00000 -3.12347 D36 1.01369 0.00000 0.00000 0.00000 0.00000 1.01369 D37 0.49349 0.00000 0.00001 -0.00001 0.00000 0.49349 D38 -1.60001 0.00000 0.00001 -0.00001 0.00000 -1.60001 D39 2.58628 0.00000 0.00001 -0.00001 0.00001 2.58629 D40 0.04181 0.00000 -0.00001 0.00001 0.00000 0.04180 D41 -1.39406 0.00000 -0.00001 0.00000 -0.00001 -1.39407 D42 -0.11583 0.00000 -0.00001 -0.00002 -0.00003 -0.11586 D43 2.00468 0.00000 -0.00001 -0.00002 -0.00003 2.00466 D44 -2.18825 0.00000 -0.00001 -0.00002 -0.00003 -2.18828 D45 -0.75486 0.00000 0.00001 0.00001 0.00003 -0.75483 D46 1.23105 0.00000 0.00000 0.00000 0.00000 1.23105 D47 -0.42107 0.00000 0.00001 0.00000 0.00001 -0.42106 D48 -3.07932 0.00000 0.00000 0.00000 0.00000 -3.07932 D49 1.55175 0.00000 0.00000 0.00000 0.00001 1.55176 D50 -0.95274 0.00000 0.00000 0.00000 0.00000 -0.95274 D51 -2.60486 0.00000 0.00001 0.00000 0.00001 -2.60485 D52 1.18391 0.00000 0.00000 0.00000 0.00000 1.18391 D53 -0.87075 0.00000 0.00000 0.00000 0.00000 -0.87074 D54 -2.97411 0.00000 0.00000 0.00000 0.00000 -2.97411 D55 -2.99765 0.00000 0.00000 0.00000 0.00000 -2.99765 D56 1.23088 0.00000 0.00000 0.00000 0.00000 1.23088 D57 -0.87249 0.00000 0.00000 0.00000 0.00000 -0.87248 D58 -0.90997 0.00000 0.00000 0.00000 0.00000 -0.90997 D59 -2.96463 0.00000 0.00000 0.00000 0.00000 -2.96463 D60 1.21519 0.00000 0.00000 0.00000 0.00000 1.21519 D61 0.72022 0.00000 0.00000 -0.00001 0.00000 0.72022 D62 -2.58049 0.00000 0.00000 0.00000 -0.00001 -2.58050 D63 -3.01757 0.00000 0.00000 0.00000 0.00000 -3.01757 D64 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03510 D65 -0.08749 0.00000 0.00000 0.00000 -0.00001 -0.08750 D66 2.04018 0.00000 0.00000 -0.00001 -0.00001 2.04017 D67 -2.08922 0.00000 0.00000 0.00000 0.00000 -2.08921 D68 0.03846 0.00000 0.00000 0.00000 0.00000 0.03846 D69 -1.55333 0.00000 -0.00001 0.00000 -0.00001 -1.55334 D70 2.64929 0.00000 -0.00001 0.00000 -0.00001 2.64928 D71 0.57332 0.00000 -0.00001 0.00000 -0.00001 0.57331 D72 1.04801 0.00000 0.00000 0.00000 0.00000 1.04801 D73 3.13522 0.00000 0.00000 0.00000 0.00000 3.13522 D74 -1.04976 0.00000 0.00000 0.00000 0.00000 -1.04976 D75 -3.11401 0.00000 0.00000 0.00000 0.00000 -3.11401 D76 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 D77 1.07140 0.00000 0.00000 0.00000 0.00000 1.07140 D78 -1.06903 0.00000 0.00000 0.00000 0.00000 -1.06903 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01818 D80 3.11639 0.00000 0.00000 0.00000 0.00000 3.11639 D81 1.25509 0.00000 0.00000 -0.00001 0.00000 1.25508 D82 -0.06734 0.00000 0.00000 0.00000 -0.00001 -0.06735 D83 2.35775 0.00000 0.00000 0.00000 0.00000 2.35775 D84 -1.97156 0.00000 0.00000 0.00000 0.00000 -1.97157 D85 -3.01849 0.00000 0.00000 0.00000 0.00000 -3.01849 D86 -0.59340 0.00000 0.00000 0.00000 0.00000 -0.59340 D87 1.36047 0.00000 0.00000 0.00000 0.00000 1.36047 D88 0.05590 0.00000 0.00000 0.00000 0.00000 0.05590 D89 -2.36650 0.00000 0.00001 0.00000 0.00000 -2.36650 D90 1.95654 0.00000 0.00000 0.00000 0.00000 1.95654 D91 3.06845 0.00000 0.00000 0.00000 0.00000 3.06845 D92 0.64605 0.00000 0.00000 0.00000 0.00000 0.64605 D93 -1.31409 0.00000 0.00000 0.00000 0.00000 -1.31410 D94 -0.25287 0.00000 0.00000 0.00001 0.00001 -0.25287 D95 -2.64665 0.00000 0.00000 0.00001 0.00001 -2.64665 D96 1.62692 0.00000 0.00000 0.00001 0.00001 1.62693 D97 1.10370 0.00000 0.00000 0.00000 0.00000 1.10370 D98 -2.78555 0.00000 0.00000 0.00000 0.00000 -2.78555 D99 -0.77916 0.00000 0.00000 0.00000 0.00000 -0.77916 D100 -0.05247 0.00000 0.00000 0.00000 0.00000 -0.05248 D101 2.34147 0.00000 0.00000 0.00000 0.00000 2.34146 D102 -1.93533 0.00000 0.00000 0.00000 0.00000 -1.93533 D103 -0.58551 0.00000 0.00000 0.00000 0.00000 -0.58552 D104 1.36491 0.00000 0.00000 0.00000 0.00000 1.36491 D105 -2.71368 0.00000 0.00000 0.00000 0.00000 -2.71368 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.266257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160882 -0.597179 -0.028745 2 6 0 0.105590 -2.343424 0.412529 3 1 0 1.084761 -2.646632 0.788757 4 1 0 -0.646151 -2.503194 1.187767 5 1 0 -0.148433 -2.934673 -0.469357 6 6 0 -1.470700 -0.073092 -0.593050 7 1 0 -2.179246 -0.122325 0.235708 8 1 0 -1.419854 0.951289 -0.966062 9 1 0 -1.805731 -0.731093 -1.397062 10 6 0 1.327262 -0.380169 -1.389163 11 1 0 1.497066 0.680409 -1.575411 12 1 0 2.269823 -0.867931 -1.151594 13 1 0 0.898894 -0.837519 -2.283544 14 6 0 0.627362 0.360835 1.436656 15 1 0 1.572242 -0.054665 1.788448 16 1 0 -0.132322 0.138671 2.193144 17 6 0 0.749816 1.870359 1.197610 18 1 0 -0.238512 2.290819 0.988576 19 1 0 1.374216 2.062361 0.322932 20 6 0 1.369717 2.567696 2.406788 21 1 0 2.370168 2.175613 2.609394 22 1 0 1.461246 3.642721 2.229927 23 1 0 0.762541 2.424145 3.306146 24 7 0 3.767706 0.096449 0.774248 25 8 0 3.852476 2.397405 -0.090545 26 8 0 3.256441 -1.988748 1.963034 27 16 0 4.653022 1.200599 0.037841 28 16 0 4.325691 -1.315635 1.256053 29 8 0 6.042512 1.290354 0.437320 30 8 0 5.675686 -1.342999 1.778833 31 9 0 4.730385 0.606445 -1.499608 32 9 0 4.443592 -2.150752 -0.165299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392096 1.091906 0.000000 4 H 2.400853 1.091620 1.782089 0.000000 5 H 2.398685 1.091707 1.785101 1.783243 0.000000 6 C 1.804208 2.941137 3.881093 3.123553 3.154732 7 H 2.402420 3.191398 4.163140 2.987530 3.539861 8 H 2.403132 3.883636 4.722026 4.143797 4.118729 9 H 2.399540 3.086645 4.099029 3.341603 2.909130 10 C 1.805069 2.931373 3.152618 3.878423 3.090180 11 H 2.410352 3.877071 4.102254 4.729045 4.123086 12 H 2.404523 3.050815 2.886713 4.080392 3.253434 13 H 2.384647 3.188400 3.570220 4.148691 2.964156 14 C 1.811849 2.938384 3.110281 3.144271 3.885243 15 H 2.363990 3.046743 2.820517 3.358181 4.043866 16 H 2.358863 3.063983 3.348360 2.873022 4.066278 17 C 2.817718 4.334438 4.547809 4.590946 5.164684 18 H 3.087878 4.682569 5.115604 4.815434 5.425813 19 H 2.944318 4.585671 4.740822 5.066962 5.283609 20 C 4.172474 5.449237 5.467032 5.591391 6.391639 21 H 4.419174 5.511464 5.312348 5.745471 6.475885 22 H 4.976876 6.401146 6.463333 6.580234 7.289671 23 H 4.540032 5.615543 5.670437 5.545323 6.618249 24 N 3.759667 4.415305 3.837043 5.139190 5.105918 25 O 4.753863 6.063638 5.820286 6.774038 6.676962 26 O 3.935242 3.529550 2.554982 4.011971 4.290043 27 S 4.838983 5.777511 5.300712 6.566707 6.357019 28 S 4.417297 4.424606 3.534621 5.112158 5.061236 29 O 6.194640 6.960747 6.340557 7.726084 7.549882 30 O 5.851209 5.821822 4.874044 6.454535 6.442682 31 F 4.948990 5.809193 5.395340 6.767494 6.115865 32 F 4.557833 4.380556 3.526736 5.278303 4.668370 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925181 3.873279 3.081955 3.152595 0.000000 11 H 3.215655 4.176100 2.992174 3.596195 1.090114 12 H 3.864616 4.719614 4.117973 4.085232 1.087553 13 H 3.009501 4.041420 3.211259 2.848187 1.092056 14 C 2.951248 3.090756 3.211353 3.891299 3.004032 15 H 3.864113 4.060695 4.189500 4.692092 3.203620 16 H 3.098221 2.844218 3.506946 4.055412 3.902885 17 C 3.451689 3.670893 3.199006 4.475567 3.477027 18 H 3.099662 3.186930 2.647739 4.156849 3.903776 19 H 3.673245 4.172236 3.271516 4.568788 2.983191 20 C 4.903138 4.954286 4.665897 5.952710 4.806345 21 H 5.483119 5.622462 5.352301 6.476015 4.858821 22 H 5.511150 5.604076 5.075322 6.554268 5.412893 23 H 5.140748 4.956432 5.018358 6.218659 5.498092 24 N 5.416563 5.975294 5.538070 6.038428 3.295949 25 O 5.889998 6.545010 5.536718 6.596195 3.972157 26 O 5.705187 6.001157 6.252292 6.204637 4.188852 27 S 6.286516 6.961980 6.160341 6.892450 3.949158 28 S 6.209770 6.691733 6.564147 6.706343 4.106439 29 O 7.705128 8.344676 7.600747 8.309400 5.325436 30 O 7.636054 8.097607 7.946376 8.150604 5.465531 31 F 6.303735 7.161385 6.182963 6.672356 3.544976 32 F 6.283192 6.938106 6.681608 6.525850 3.787390 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778586 1.778113 0.000000 14 C 3.151359 3.302512 3.917866 0.000000 15 H 3.444057 3.129196 4.200878 1.090503 0.000000 16 H 4.141304 4.239201 4.696498 1.094874 1.762583 17 C 3.108699 3.915024 4.412852 1.533232 2.175131 18 H 3.489940 4.566155 4.667650 2.162256 3.069189 19 H 2.351295 3.400433 3.927970 2.166417 2.582392 20 C 4.408625 5.027505 5.815185 2.522396 2.701876 21 H 4.528856 4.839242 5.931649 2.775988 2.506946 22 H 4.822569 5.695126 6.384372 3.477846 3.725304 23 H 5.235432 5.742919 6.473151 2.787564 3.017205 24 N 3.319294 2.623461 4.295635 3.220318 2.423117 25 O 3.271216 3.780613 4.898737 4.108689 3.839626 26 O 4.768688 3.454063 4.991671 3.565063 2.570541 27 S 3.582351 3.372418 4.861711 4.343711 3.759191 28 S 4.472415 3.197467 4.949776 4.064579 3.074893 29 O 5.008412 4.627744 6.195785 5.584490 4.859829 30 O 5.727652 4.518074 6.290959 5.339074 4.300947 31 F 3.235053 2.889509 4.168923 5.051413 4.606761 32 F 4.322720 2.709922 4.333178 4.841275 4.056521 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468603 1.094200 0.000000 19 H 3.077000 1.091697 1.759593 0.000000 20 C 2.863900 1.527307 2.162034 2.144257 0.000000 21 H 3.253437 2.170681 3.073359 2.496529 1.093471 22 H 3.849568 2.170962 2.501553 2.478254 1.093314 23 H 2.694985 2.180084 2.528046 3.066693 1.094585 24 N 4.150334 3.526139 4.572853 3.130063 3.810853 25 O 5.118176 3.400532 4.232263 2.534757 3.525587 26 O 4.007815 4.664949 5.610611 4.758591 4.951547 27 S 5.354674 4.126579 5.100939 3.402128 4.273283 28 S 4.781948 4.789661 5.823230 4.581787 5.014202 29 O 6.522106 5.378390 6.384049 4.733082 5.229285 30 O 6.008324 5.909965 6.986192 5.676157 5.850574 31 F 6.123818 4.971659 5.806731 4.087201 5.513667 32 F 5.634066 5.627685 6.555996 5.235433 6.190968 21 22 23 24 25 21 H 0.000000 22 H 1.767071 0.000000 23 H 1.769660 1.769566 0.000000 24 N 3.105447 4.473791 4.567242 0.000000 25 O 3.088058 3.557160 4.591942 2.459564 0.000000 26 O 4.306410 5.916705 5.243769 2.454108 4.879629 27 S 3.574207 4.577842 5.226349 1.595377 1.445580 28 S 4.224265 5.808508 5.557416 1.592942 3.977930 29 O 4.357488 5.452988 6.115043 2.591075 2.510072 30 O 4.898664 6.543882 6.376759 2.592602 4.561720 31 F 4.991674 5.815125 6.491772 2.521362 2.442073 32 F 5.542152 6.942322 6.821346 2.527743 4.587019 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447825 2.814715 0.000000 29 O 4.565359 1.448559 3.226295 0.000000 30 O 2.510710 3.247581 1.447942 2.978047 0.000000 31 F 4.571370 1.650077 3.384056 2.437436 3.929643 32 F 2.442411 3.364027 1.652744 3.841992 2.439297 31 32 31 F 0.000000 32 F 3.076485 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627947 -0.452155 -0.369280 2 6 0 -2.733257 -2.198962 0.060519 3 1 0 -1.750350 -2.545155 0.386561 4 1 0 -3.452801 -2.335776 0.869946 5 1 0 -3.053269 -2.770825 -0.812630 6 6 0 -4.261978 0.142930 -0.849890 7 1 0 -4.931329 0.114288 0.011765 8 1 0 -4.187309 1.168011 -1.216924 9 1 0 -4.661823 -0.493114 -1.641861 10 6 0 -1.520350 -0.269197 -1.782797 11 1 0 -1.316513 0.785419 -1.968764 12 1 0 -0.588176 -0.796950 -1.594915 13 1 0 -2.009493 -0.700109 -2.658947 14 6 0 -2.052902 0.471876 1.079266 15 1 0 -1.109977 0.015112 1.381685 16 1 0 -2.783822 0.273225 1.869863 17 6 0 -1.880520 1.977478 0.846357 18 1 0 -2.859749 2.439560 0.688664 19 1 0 -1.291522 2.152614 -0.055980 20 6 0 -1.175309 2.637356 2.029532 21 1 0 -0.183131 2.203200 2.180439 22 1 0 -1.048551 3.709478 1.856840 23 1 0 -1.743954 2.509692 2.956064 24 7 0 1.038591 0.087260 0.263674 25 8 0 1.175637 2.391240 -0.586236 26 8 0 0.500267 -1.987072 1.459501 27 16 0 1.931878 1.161861 -0.506065 28 16 0 1.560931 -1.350857 0.706893 29 8 0 3.341453 1.191480 -0.173585 30 8 0 2.932227 -1.437862 1.163524 31 9 0 1.910995 0.580098 -2.050044 32 9 0 1.576240 -2.176145 -0.724969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015227 0.2832952 0.2394819 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1471652022 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0759919850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0996381940 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 2420 1033. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 7.36D-13 for 2435 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405933 A.U. after 4 cycles NFock= 4 Conv=0.42D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002159 0.000003675 0.000001102 2 6 -0.000006849 0.000004162 0.000001909 3 1 -0.000007624 0.000001427 0.000001551 4 1 -0.000006962 0.000006534 0.000002403 5 1 -0.000009066 0.000004366 0.000002337 6 6 -0.000001155 0.000007988 0.000001678 7 1 -0.000000822 0.000010376 0.000002139 8 1 0.000001524 0.000007695 0.000001242 9 1 -0.000003405 0.000008574 0.000002217 10 6 -0.000002447 -0.000000197 0.000000421 11 1 0.000000429 -0.000000763 -0.000000206 12 1 -0.000003624 -0.000002711 0.000000032 13 1 -0.000004183 0.000000647 0.000000781 14 6 0.000001143 0.000003202 0.000000462 15 1 0.000000149 0.000000519 0.000000001 16 1 0.000000987 0.000005531 0.000000914 17 6 0.000005282 0.000002601 -0.000000392 18 1 0.000006331 0.000005297 -0.000000003 19 1 0.000005341 0.000000488 -0.000000777 20 6 0.000007878 0.000001457 -0.000000986 21 1 0.000006881 -0.000001254 -0.000001383 22 1 0.000010783 0.000001104 -0.000001559 23 1 0.000007957 0.000003558 -0.000000622 24 7 0.000000103 -0.000005908 -0.000001198 25 8 0.000006010 -0.000006589 -0.000002268 26 8 -0.000005035 -0.000003961 -0.000000019 27 16 0.000002818 -0.000008805 -0.000001864 28 16 -0.000003514 -0.000007575 -0.000000783 29 8 0.000003221 -0.000012498 -0.000002982 30 8 -0.000003522 -0.000010839 -0.000001566 31 9 0.000000276 -0.000009820 -0.000002148 32 9 -0.000006746 -0.000008282 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012498 RMS 0.000004640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000027 Search for a local minimum. Step number 74 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 74 DE= -2.73D-09 DEPred=-1.27D-12 R= 2.16D+03 Trust test= 2.16D+03 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00026 0.00042 0.00068 0.00132 Eigenvalues --- 0.00154 0.00190 0.00233 0.00305 0.00318 Eigenvalues --- 0.00377 0.00428 0.00707 0.00884 0.01290 Eigenvalues --- 0.01576 0.02296 0.02433 0.03400 0.03629 Eigenvalues --- 0.03824 0.04472 0.04682 0.05022 0.05199 Eigenvalues --- 0.05444 0.05502 0.05559 0.05634 0.05808 Eigenvalues --- 0.06070 0.06151 0.06704 0.06982 0.07456 Eigenvalues --- 0.07582 0.08277 0.09181 0.09870 0.10160 Eigenvalues --- 0.10717 0.10939 0.11114 0.11764 0.12361 Eigenvalues --- 0.12772 0.13860 0.14117 0.14767 0.15733 Eigenvalues --- 0.15855 0.15971 0.16057 0.16077 0.16264 Eigenvalues --- 0.16654 0.18251 0.18971 0.20443 0.24027 Eigenvalues --- 0.24552 0.24978 0.25187 0.25696 0.29206 Eigenvalues --- 0.29516 0.29757 0.32323 0.33485 0.34070 Eigenvalues --- 0.34250 0.34372 0.34530 0.34603 0.34648 Eigenvalues --- 0.34677 0.34679 0.34702 0.34719 0.34750 Eigenvalues --- 0.34968 0.35276 0.36913 0.39053 0.43541 Eigenvalues --- 0.47770 0.80823 0.89538 0.98190 1.00422 Eigenvalue 1 is 5.00D-05 Eigenvector: D45 D42 D43 D44 R8 1 0.50221 -0.48350 -0.48100 -0.48033 -0.05107 D41 R20 A54 D103 D105 1 0.04701 -0.04292 0.04278 -0.04194 -0.04190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-2.90870618D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.84852 0.45543 -0.44212 0.16456 -0.02639 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82822 0.00000 0.00000 0.00000 -0.00001 4.82821 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12101 0.00000 0.00000 0.00000 0.00000 5.12101 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57903 0.00000 0.00000 0.00000 0.00000 4.57903 R20 4.85762 0.00000 0.00000 0.00000 0.00000 4.85762 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.79000 0.00000 0.00000 0.00000 0.00000 4.79000 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01483 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00000 0.00000 0.00000 3.12323 A1 1.90746 0.00000 0.00000 0.00000 0.00000 1.90746 A2 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A7 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91150 0.00000 0.00000 0.00000 0.00000 1.91150 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58504 0.00000 0.00000 0.00000 0.00000 2.58504 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98031 0.00000 0.00000 0.00000 0.00000 2.98030 A27 1.85723 0.00000 0.00000 0.00000 0.00000 1.85722 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24756 0.00000 0.00000 0.00000 0.00000 2.24756 A34 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 A35 1.02595 0.00000 0.00000 0.00000 0.00000 1.02595 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 1.93746 0.00000 0.00000 0.00000 0.00000 1.93746 A39 1.87127 0.00000 0.00000 0.00000 0.00000 1.87127 A40 1.92027 0.00000 0.00000 0.00000 0.00000 1.92027 A41 1.89851 0.00000 0.00000 0.00000 0.00000 1.89851 A42 2.36478 0.00000 0.00000 0.00000 0.00000 2.36477 A43 1.93299 0.00000 0.00000 0.00000 0.00000 1.93299 A44 1.93355 0.00000 0.00000 0.00000 0.00000 1.93355 A45 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A46 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88416 0.00000 0.00000 0.00000 0.00000 1.88416 A48 1.88421 0.00000 0.00000 0.00000 0.00000 1.88421 A49 2.40260 0.00000 0.00000 0.00000 0.00000 2.40260 A50 1.70671 0.00000 0.00000 0.00000 0.00000 1.70671 A51 2.16367 0.00000 0.00000 0.00000 0.00000 2.16367 A52 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A53 1.16541 0.00000 0.00000 0.00000 0.00000 1.16541 A54 2.12118 0.00000 0.00000 0.00000 0.00000 2.12118 A55 1.67188 0.00000 0.00000 0.00000 0.00000 1.67187 A56 1.88249 0.00000 0.00000 0.00000 0.00000 1.88249 A57 2.03519 0.00000 0.00000 0.00000 0.00000 2.03520 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A60 1.81453 0.00000 0.00000 0.00000 0.00000 1.81453 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78523 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58738 0.00000 0.00000 0.00000 0.00000 1.58738 D1 -3.10477 0.00000 0.00000 0.00000 0.00000 -3.10477 D2 -1.01432 0.00000 0.00000 0.00000 0.00000 -1.01433 D3 1.08402 0.00000 0.00000 0.00000 0.00000 1.08401 D4 1.11891 0.00000 0.00000 0.00000 0.00000 1.11891 D5 -3.07383 0.00000 0.00000 0.00000 0.00000 -3.07383 D6 -0.97549 0.00000 0.00000 0.00000 0.00000 -0.97549 D7 -1.02082 0.00000 0.00000 0.00000 0.00000 -1.02082 D8 1.06962 0.00000 0.00000 0.00000 0.00000 1.06962 D9 -3.11522 0.00000 0.00000 0.00000 0.00000 -3.11523 D10 1.15290 0.00000 0.00000 0.00000 0.00000 1.15291 D11 -3.03276 0.00000 0.00000 0.00000 0.00000 -3.03276 D12 -0.94253 0.00000 0.00000 0.00000 0.00000 -0.94253 D13 -3.06603 0.00000 0.00000 0.00000 0.00000 -3.06603 D14 -0.96851 0.00000 0.00000 0.00000 0.00000 -0.96850 D15 1.12172 0.00000 0.00000 0.00000 0.00000 1.12173 D16 -0.92451 0.00000 0.00000 0.00000 0.00000 -0.92451 D17 1.17301 0.00000 0.00000 0.00000 0.00000 1.17301 D18 -3.01995 0.00000 0.00000 0.00000 0.00000 -3.01994 D19 -2.98988 0.00000 0.00000 0.00000 0.00000 -2.98988 D20 -0.87429 0.00000 0.00000 0.00000 0.00000 -0.87428 D21 1.20953 0.00000 0.00000 0.00000 0.00000 1.20953 D22 1.22270 0.00000 0.00000 0.00000 0.00000 1.22270 D23 -2.94489 0.00000 0.00000 0.00000 0.00000 -2.94489 D24 -0.86108 0.00000 0.00000 0.00000 0.00000 -0.86107 D25 -0.88763 0.00000 0.00000 0.00000 0.00000 -0.88763 D26 1.22796 0.00000 0.00000 0.00000 0.00000 1.22796 D27 -2.97141 0.00000 0.00000 0.00000 0.00000 -2.97140 D28 0.97088 0.00000 0.00000 0.00000 0.00000 0.97088 D29 -1.02204 0.00000 0.00000 0.00000 0.00000 -1.02204 D30 3.11511 0.00000 0.00000 0.00000 0.00000 3.11511 D31 3.05360 0.00000 0.00000 0.00000 0.00000 3.05360 D32 1.06067 0.00000 0.00000 0.00000 0.00000 1.06067 D33 -1.08536 0.00000 0.00000 0.00000 0.00000 -1.08536 D34 -1.13055 0.00000 0.00000 0.00000 0.00000 -1.13055 D35 -3.12347 0.00000 0.00000 0.00000 0.00000 -3.12347 D36 1.01369 0.00000 0.00000 0.00000 0.00000 1.01369 D37 0.49349 0.00000 0.00000 0.00000 0.00000 0.49349 D38 -1.60001 0.00000 0.00000 0.00000 0.00000 -1.60001 D39 2.58629 0.00000 0.00000 0.00000 0.00000 2.58629 D40 0.04180 0.00000 0.00000 0.00000 0.00000 0.04181 D41 -1.39407 0.00000 0.00000 0.00000 0.00000 -1.39407 D42 -0.11586 0.00000 -0.00001 -0.00001 -0.00002 -0.11587 D43 2.00466 0.00000 -0.00001 -0.00001 -0.00002 2.00464 D44 -2.18828 0.00000 -0.00001 -0.00001 -0.00002 -2.18830 D45 -0.75483 0.00000 0.00001 0.00001 0.00002 -0.75482 D46 1.23105 0.00000 0.00000 0.00000 0.00000 1.23106 D47 -0.42106 0.00000 0.00000 0.00000 0.00000 -0.42106 D48 -3.07932 0.00000 0.00000 0.00000 0.00000 -3.07932 D49 1.55176 0.00000 0.00000 0.00000 0.00000 1.55175 D50 -0.95274 0.00000 0.00000 0.00000 0.00000 -0.95274 D51 -2.60485 0.00000 0.00000 0.00000 0.00000 -2.60485 D52 1.18391 0.00000 0.00000 0.00000 0.00000 1.18391 D53 -0.87074 0.00000 0.00000 0.00000 0.00000 -0.87074 D54 -2.97411 0.00000 0.00000 0.00000 0.00000 -2.97411 D55 -2.99765 0.00000 0.00000 0.00000 0.00000 -2.99765 D56 1.23088 0.00000 0.00000 0.00000 0.00000 1.23088 D57 -0.87248 0.00000 0.00000 0.00000 0.00000 -0.87248 D58 -0.90997 0.00000 0.00000 0.00000 0.00000 -0.90997 D59 -2.96463 0.00000 0.00000 0.00000 0.00000 -2.96463 D60 1.21519 0.00000 0.00000 0.00000 0.00000 1.21519 D61 0.72022 0.00000 0.00000 0.00000 0.00000 0.72022 D62 -2.58050 0.00000 0.00000 0.00000 0.00000 -2.58050 D63 -3.01757 0.00000 0.00000 0.00000 0.00000 -3.01757 D64 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03510 D65 -0.08750 0.00000 0.00000 0.00000 0.00000 -0.08750 D66 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 D67 -2.08921 0.00000 0.00000 0.00000 0.00000 -2.08921 D68 0.03846 0.00000 0.00000 0.00000 0.00000 0.03846 D69 -1.55334 0.00000 0.00000 0.00000 0.00000 -1.55334 D70 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 D71 0.57331 0.00000 0.00000 0.00000 0.00000 0.57331 D72 1.04801 0.00000 0.00000 0.00000 0.00000 1.04801 D73 3.13522 0.00000 0.00000 0.00000 0.00000 3.13522 D74 -1.04976 0.00000 0.00000 0.00000 0.00000 -1.04976 D75 -3.11401 0.00000 0.00000 0.00000 0.00000 -3.11401 D76 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 D77 1.07140 0.00000 0.00000 0.00000 0.00000 1.07140 D78 -1.06903 0.00000 0.00000 0.00000 0.00000 -1.06903 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01818 D80 3.11639 0.00000 0.00000 0.00000 0.00000 3.11639 D81 1.25508 0.00000 0.00000 0.00000 0.00001 1.25509 D82 -0.06735 0.00000 0.00000 0.00000 0.00000 -0.06734 D83 2.35775 0.00000 0.00000 0.00000 0.00000 2.35775 D84 -1.97157 0.00000 0.00000 0.00000 0.00000 -1.97156 D85 -3.01849 0.00000 0.00000 0.00000 0.00000 -3.01849 D86 -0.59340 0.00000 0.00000 0.00000 0.00000 -0.59339 D87 1.36047 0.00000 0.00000 0.00000 0.00000 1.36047 D88 0.05590 0.00000 0.00000 0.00000 0.00000 0.05590 D89 -2.36650 0.00000 0.00000 0.00000 0.00000 -2.36650 D90 1.95654 0.00000 0.00000 0.00000 0.00000 1.95654 D91 3.06845 0.00000 0.00000 0.00000 0.00000 3.06845 D92 0.64605 0.00000 0.00000 0.00000 0.00000 0.64605 D93 -1.31410 0.00000 0.00000 0.00000 0.00000 -1.31409 D94 -0.25287 0.00000 0.00000 0.00000 0.00000 -0.25287 D95 -2.64665 0.00000 0.00000 0.00000 -0.00001 -2.64665 D96 1.62693 0.00000 0.00000 0.00000 0.00000 1.62693 D97 1.10370 0.00000 0.00000 0.00000 0.00000 1.10370 D98 -2.78555 0.00000 0.00000 0.00000 0.00000 -2.78555 D99 -0.77916 0.00000 0.00000 0.00000 0.00000 -0.77916 D100 -0.05248 0.00000 0.00000 0.00000 0.00000 -0.05248 D101 2.34146 0.00000 0.00000 0.00000 0.00000 2.34146 D102 -1.93533 0.00000 0.00000 0.00000 0.00000 -1.93533 D103 -0.58552 0.00000 0.00000 0.00000 0.00000 -0.58552 D104 1.36491 0.00000 0.00000 0.00000 0.00000 1.36491 D105 -2.71368 0.00000 0.00000 0.00000 0.00000 -2.71368 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.821606D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160883 -0.597179 -0.028745 2 6 0 0.105590 -2.343424 0.412530 3 1 0 1.084762 -2.646633 0.788757 4 1 0 -0.646150 -2.503193 1.187769 5 1 0 -0.148434 -2.934673 -0.469355 6 6 0 -1.470700 -0.073093 -0.593050 7 1 0 -2.179246 -0.122325 0.235708 8 1 0 -1.419854 0.951287 -0.966065 9 1 0 -1.805731 -0.731096 -1.397061 10 6 0 1.327262 -0.380169 -1.389164 11 1 0 1.497067 0.680409 -1.575410 12 1 0 2.269823 -0.867932 -1.151596 13 1 0 0.898892 -0.837517 -2.283545 14 6 0 0.627362 0.360836 1.436656 15 1 0 1.572242 -0.054665 1.788447 16 1 0 -0.132322 0.138672 2.193144 17 6 0 0.749816 1.870360 1.197610 18 1 0 -0.238512 2.290820 0.988575 19 1 0 1.374217 2.062361 0.322932 20 6 0 1.369717 2.567696 2.406788 21 1 0 2.370168 2.175614 2.609394 22 1 0 1.461245 3.642722 2.229927 23 1 0 0.762540 2.424146 3.306146 24 7 0 3.767706 0.096449 0.774249 25 8 0 3.852478 2.397407 -0.090539 26 8 0 3.256439 -1.988749 1.963031 27 16 0 4.653022 1.200599 0.037843 28 16 0 4.325690 -1.315636 1.256053 29 8 0 6.042513 1.290351 0.437318 30 8 0 5.675684 -1.343000 1.778834 31 9 0 4.730381 0.606448 -1.499608 32 9 0 4.443593 -2.150751 -0.165301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392096 1.091906 0.000000 4 H 2.400853 1.091620 1.782089 0.000000 5 H 2.398685 1.091707 1.785101 1.783243 0.000000 6 C 1.804208 2.941137 3.881093 3.123553 3.154731 7 H 2.402420 3.191398 4.163141 2.987530 3.539860 8 H 2.403133 3.883636 4.722026 4.143797 4.118727 9 H 2.399540 3.086644 4.099028 3.341602 2.909128 10 C 1.805069 2.931374 3.152619 3.878423 3.090180 11 H 2.410351 3.877071 4.102255 4.729044 4.123087 12 H 2.404523 3.050815 2.886714 4.080393 3.253435 13 H 2.384647 3.188401 3.570222 4.148692 2.964159 14 C 1.811849 2.938384 3.110282 3.144270 3.885243 15 H 2.363989 3.046742 2.820517 3.358179 4.043865 16 H 2.358863 3.063983 3.348360 2.873020 4.066277 17 C 2.817719 4.334438 4.547810 4.590946 5.164684 18 H 3.087878 4.682569 5.115605 4.815434 5.425813 19 H 2.944318 4.585672 4.740823 5.066962 5.283610 20 C 4.172474 5.449237 5.467033 5.591390 6.391639 21 H 4.419174 5.511464 5.312349 5.745470 6.475885 22 H 4.976876 6.401146 6.463334 6.580233 7.289671 23 H 4.540032 5.615543 5.670438 5.545322 6.618249 24 N 3.759667 4.415305 3.837043 5.139189 5.105919 25 O 4.753865 6.063639 5.820288 6.774038 6.676965 26 O 3.935239 3.529546 2.554978 4.011968 4.290039 27 S 4.838983 5.777511 5.300712 6.566706 6.357020 28 S 4.417296 4.424604 3.534619 5.112156 5.061235 29 O 6.194640 6.960746 6.340556 7.726083 7.549881 30 O 5.851208 5.821820 4.874042 6.454533 6.442681 31 F 4.948987 5.809192 5.395340 6.767492 6.115864 32 F 4.557833 4.380557 3.526737 5.278304 4.668372 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925181 3.873279 3.081954 3.152596 0.000000 11 H 3.215655 4.176100 2.992174 3.596197 1.090114 12 H 3.864616 4.719614 4.117973 4.085232 1.087553 13 H 3.009499 4.041419 3.211255 2.848187 1.092056 14 C 2.951248 3.090755 3.211354 3.891299 3.004032 15 H 3.864113 4.060695 4.189501 4.692092 3.203620 16 H 3.098222 2.844218 3.506948 4.055412 3.902885 17 C 3.451690 3.670893 3.199008 4.475568 3.477028 18 H 3.099663 3.186930 2.647741 4.156851 3.903777 19 H 3.673246 4.172236 3.271518 4.568790 2.983191 20 C 4.903138 4.954285 4.665900 5.952711 4.806346 21 H 5.483119 5.622462 5.352303 6.476016 4.858822 22 H 5.511150 5.604075 5.075324 6.554270 5.412894 23 H 5.140748 4.956431 5.018360 6.218659 5.498093 24 N 5.416563 5.975293 5.538071 6.038429 3.295950 25 O 5.890001 6.545011 5.536722 6.596200 3.972162 26 O 5.705185 6.001155 6.252291 6.204634 4.188850 27 S 6.286516 6.961980 6.160342 6.892451 3.949159 28 S 6.209769 6.691732 6.564147 6.706342 4.106438 29 O 7.705129 8.344676 7.600748 8.309400 5.325436 30 O 7.636053 8.097605 7.946376 8.150602 5.465531 31 F 6.303731 7.161381 6.182959 6.672354 3.544973 32 F 6.283191 6.938106 6.681607 6.525849 3.787389 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778586 1.778113 0.000000 14 C 3.151358 3.302514 3.917866 0.000000 15 H 3.444056 3.129198 4.200878 1.090503 0.000000 16 H 4.141303 4.239203 4.696498 1.094874 1.762583 17 C 3.108699 3.915027 4.412852 1.533232 2.175131 18 H 3.489940 4.566157 4.667649 2.162256 3.069189 19 H 2.351295 3.400436 3.927970 2.166417 2.582392 20 C 4.408625 5.027507 5.815185 2.522396 2.701877 21 H 4.528856 4.839245 5.931649 2.775988 2.506947 22 H 4.822569 5.695129 6.384372 3.477846 3.725304 23 H 5.235431 5.742921 6.473151 2.787564 3.017205 24 N 3.319294 2.623464 4.295636 3.220318 2.423117 25 O 3.271220 3.780618 4.898742 4.108688 3.839625 26 O 4.768685 3.454062 4.991670 3.565062 2.570541 27 S 3.582350 3.372421 4.861713 4.343711 3.759190 28 S 4.472413 3.197467 4.949776 4.064579 3.074893 29 O 5.008411 4.627745 6.195785 5.584491 4.859829 30 O 5.727651 4.518075 6.290960 5.339073 4.300946 31 F 3.235048 2.889508 4.168921 5.051410 4.606758 32 F 4.322718 2.709922 4.333179 4.841276 4.056521 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468603 1.094200 0.000000 19 H 3.077000 1.091697 1.759593 0.000000 20 C 2.863900 1.527307 2.162034 2.144257 0.000000 21 H 3.253437 2.170681 3.073359 2.496529 1.093471 22 H 3.849568 2.170962 2.501553 2.478254 1.093314 23 H 2.694985 2.180084 2.528046 3.066693 1.094585 24 N 4.150333 3.526139 4.572853 3.130063 3.810853 25 O 5.118175 3.400531 4.232262 2.534757 3.525584 26 O 4.007814 4.664949 5.610611 4.758590 4.951549 27 S 5.354673 4.126579 5.100939 3.402128 4.273283 28 S 4.781947 4.789661 5.823230 4.581787 5.014203 29 O 6.522107 5.378391 6.384050 4.733083 5.229287 30 O 6.008322 5.909965 6.986192 5.676157 5.850575 31 F 6.123815 4.971655 5.806726 4.087197 5.513664 32 F 5.634067 5.627685 6.555996 5.235433 6.190969 21 22 23 24 25 21 H 0.000000 22 H 1.767071 0.000000 23 H 1.769660 1.769566 0.000000 24 N 3.105447 4.473791 4.567242 0.000000 25 O 3.088054 3.557157 4.591938 2.459563 0.000000 26 O 4.306412 5.916707 5.243771 2.454108 4.879629 27 S 3.574207 4.577841 5.226349 1.595377 1.445580 28 S 4.224266 5.808509 5.557417 1.592942 3.977929 29 O 4.357491 5.452991 6.115045 2.591075 2.510072 30 O 4.898665 6.543883 6.376759 2.592602 4.561719 31 F 4.991672 5.815121 6.491769 2.521362 2.442074 32 F 5.542153 6.942322 6.821347 2.527743 4.587019 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447825 2.814715 0.000000 29 O 4.565359 1.448558 3.226294 0.000000 30 O 2.510710 3.247582 1.447942 2.978048 0.000000 31 F 4.571370 1.650077 3.384057 2.437436 3.929647 32 F 2.442411 3.364027 1.652744 3.841989 2.439297 31 32 31 F 0.000000 32 F 3.076486 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627946 -0.452155 -0.369280 2 6 0 -2.733257 -2.198961 0.060521 3 1 0 -1.750350 -2.545155 0.386563 4 1 0 -3.452800 -2.335774 0.869949 5 1 0 -3.053270 -2.770825 -0.812627 6 6 0 -4.261977 0.142929 -0.849890 7 1 0 -4.931328 0.114289 0.011765 8 1 0 -4.187308 1.168009 -1.216927 9 1 0 -4.661824 -0.493117 -1.641859 10 6 0 -1.520350 -0.269198 -1.782797 11 1 0 -1.316512 0.785418 -1.968763 12 1 0 -0.588176 -0.796953 -1.594917 13 1 0 -2.009494 -0.700109 -2.658947 14 6 0 -2.052901 0.471877 1.079266 15 1 0 -1.109977 0.015114 1.381684 16 1 0 -2.783821 0.273227 1.869863 17 6 0 -1.880520 1.977480 0.846355 18 1 0 -2.859748 2.439561 0.688662 19 1 0 -1.291521 2.152614 -0.055981 20 6 0 -1.175308 2.637358 2.029531 21 1 0 -0.183131 2.203202 2.180438 22 1 0 -1.048550 3.709480 1.856838 23 1 0 -1.743954 2.509695 2.956062 24 7 0 1.038591 0.087260 0.263674 25 8 0 1.175640 2.391241 -0.586231 26 8 0 0.500265 -1.987072 1.459499 27 16 0 1.931879 1.161860 -0.506065 28 16 0 1.560930 -1.350858 0.706893 29 8 0 3.341454 1.191477 -0.173588 30 8 0 2.932226 -1.437863 1.163525 31 9 0 1.910991 0.580100 -2.050045 32 9 0 1.576240 -2.176145 -0.724969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015226 0.2832953 0.2394819 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1472158043 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1849.0760425829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0996887837 Hartrees. One-electron integrals computed using PRISM. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/smd_p1113_cHN1_opt_b3lyp_6311gdp_gd3bj.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3519775209. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 5.47D-15 for 2428 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-12 for 2302 2300. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405933 A.U. after 4 cycles NFock= 4 Conv=0.33D-09 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002232 0.000003700 0.000001099 2 6 -0.000006889 0.000004108 0.000001924 3 1 -0.000007605 0.000001457 0.000001542 4 1 -0.000006962 0.000006528 0.000002398 5 1 -0.000009060 0.000004369 0.000002331 6 6 -0.000001147 0.000008004 0.000001704 7 1 -0.000000817 0.000010369 0.000002135 8 1 0.000001530 0.000007695 0.000001242 9 1 -0.000003402 0.000008582 0.000002214 10 6 -0.000002430 -0.000000204 0.000000386 11 1 0.000000453 -0.000000735 -0.000000211 12 1 -0.000003639 -0.000002703 0.000000067 13 1 -0.000004180 0.000000636 0.000000788 14 6 0.000001172 0.000003140 0.000000400 15 1 0.000000180 0.000000548 0.000000056 16 1 0.000000977 0.000005542 0.000000916 17 6 0.000005280 0.000002612 -0.000000369 18 1 0.000006331 0.000005294 -0.000000012 19 1 0.000005322 0.000000479 -0.000000780 20 6 0.000007881 0.000001450 -0.000000995 21 1 0.000006879 -0.000001254 -0.000001373 22 1 0.000010781 0.000001107 -0.000001555 23 1 0.000007955 0.000003557 -0.000000624 24 7 0.000000060 -0.000005963 -0.000001168 25 8 0.000006037 -0.000006586 -0.000002295 26 8 -0.000005056 -0.000003986 0.000000016 27 16 0.000002807 -0.000008824 -0.000002029 28 16 -0.000003566 -0.000007464 -0.000000791 29 8 0.000003226 -0.000012511 -0.000002954 30 8 -0.000003447 -0.000010859 -0.000001554 31 9 0.000000284 -0.000009778 -0.000002030 32 9 -0.000006723 -0.000008311 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012511 RMS 0.000004640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000013 Search for a local minimum. Step number 75 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 75 Trust test= 0.00D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00028 0.00042 0.00070 0.00127 Eigenvalues --- 0.00149 0.00187 0.00232 0.00301 0.00316 Eigenvalues --- 0.00374 0.00425 0.00713 0.00876 0.01251 Eigenvalues --- 0.01529 0.02272 0.02392 0.03312 0.03611 Eigenvalues --- 0.03823 0.04458 0.04669 0.04935 0.05200 Eigenvalues --- 0.05435 0.05502 0.05556 0.05631 0.05784 Eigenvalues --- 0.06067 0.06150 0.06703 0.06986 0.07450 Eigenvalues --- 0.07579 0.08267 0.09146 0.09856 0.10162 Eigenvalues --- 0.10703 0.10932 0.11112 0.11764 0.12351 Eigenvalues --- 0.12753 0.13849 0.14114 0.14775 0.15732 Eigenvalues --- 0.15849 0.15970 0.16058 0.16078 0.16262 Eigenvalues --- 0.16633 0.18234 0.18975 0.20442 0.24023 Eigenvalues --- 0.24545 0.24978 0.25155 0.25701 0.29206 Eigenvalues --- 0.29501 0.29759 0.32304 0.33475 0.34069 Eigenvalues --- 0.34250 0.34372 0.34528 0.34601 0.34648 Eigenvalues --- 0.34677 0.34679 0.34701 0.34718 0.34745 Eigenvalues --- 0.34968 0.35270 0.36928 0.38955 0.43499 Eigenvalues --- 0.47768 0.80738 0.89529 0.98123 1.00413 Eigenvalue 1 is 5.04D-05 Eigenvector: D45 D42 D43 D44 R8 1 0.50261 -0.48241 -0.47986 -0.47934 -0.05624 D41 A54 D103 D105 D104 1 0.05039 0.04435 -0.04270 -0.04268 -0.04216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-6.51298442D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.12129 0.11428 -0.31246 0.10238 -0.02549 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40526 0.00000 0.00000 0.00000 0.00000 3.40526 R2 3.40946 0.00000 0.00000 0.00000 0.00000 3.40946 R3 3.41109 0.00000 0.00000 0.00000 0.00000 3.41109 R4 3.42390 0.00000 0.00000 0.00000 0.00000 3.42390 R5 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R8 4.82821 0.00000 0.00000 0.00001 0.00000 4.82821 R9 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R10 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.05518 0.00000 0.00000 0.00000 0.00000 2.05518 R14 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.12101 0.00000 0.00000 0.00000 0.00000 5.12101 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R18 2.89739 0.00000 0.00000 0.00000 0.00000 2.89739 R19 4.57903 0.00000 0.00000 0.00000 0.00000 4.57903 R20 4.85762 0.00000 0.00000 0.00000 0.00000 4.85761 R21 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R23 2.88619 0.00000 0.00000 0.00000 0.00000 2.88619 R24 4.79000 0.00000 0.00000 0.00000 0.00000 4.79000 R25 2.06636 0.00000 0.00000 0.00000 0.00000 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R28 3.01482 0.00000 0.00000 0.00000 0.00000 3.01482 R29 3.01022 0.00000 0.00000 0.00000 0.00000 3.01022 R30 2.73175 0.00000 0.00000 0.00000 0.00000 2.73175 R31 2.73599 0.00000 0.00000 0.00000 0.00000 2.73599 R32 2.73738 0.00000 0.00000 0.00000 0.00000 2.73738 R33 3.11819 0.00000 0.00000 0.00000 0.00000 3.11819 R34 2.73621 0.00000 0.00000 0.00000 0.00000 2.73621 R35 3.12323 0.00000 0.00000 0.00000 0.00000 3.12323 A1 1.90746 0.00000 0.00000 0.00000 0.00000 1.90746 A2 1.89747 0.00000 0.00000 0.00000 0.00000 1.89747 A3 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A4 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A5 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A6 1.96019 0.00000 0.00000 0.00000 0.00000 1.96019 A7 1.90282 0.00000 0.00000 0.00000 0.00000 1.90282 A8 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A9 1.91150 0.00000 0.00000 0.00000 0.00000 1.91150 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A12 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A13 2.58504 0.00000 0.00000 0.00000 0.00000 2.58504 A14 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A15 1.91497 0.00000 0.00000 0.00000 0.00000 1.91497 A16 1.91008 0.00000 0.00000 0.00000 0.00000 1.91009 A17 1.90933 0.00000 0.00000 0.00000 0.00000 1.90933 A18 1.91009 0.00000 0.00000 0.00000 0.00000 1.91009 A19 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A20 1.92451 0.00000 0.00000 0.00000 0.00000 1.92451 A21 1.91928 0.00000 0.00000 0.00000 0.00000 1.91928 A22 1.88960 0.00000 0.00000 0.00000 0.00000 1.88960 A23 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A24 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A25 1.90820 0.00000 0.00000 0.00000 0.00000 1.90820 A26 2.98030 0.00000 0.00000 0.00000 0.00000 2.98030 A27 1.85722 0.00000 0.00000 0.00000 0.00000 1.85722 A28 1.84719 0.00000 0.00000 0.00000 0.00000 1.84719 A29 1.99878 0.00000 0.00000 0.00000 0.00000 1.99878 A30 1.87653 0.00000 0.00000 0.00000 0.00000 1.87653 A31 1.93502 0.00000 0.00000 0.00000 0.00000 1.93502 A32 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A33 2.24756 0.00000 0.00000 0.00000 0.00000 2.24756 A34 2.63890 0.00000 0.00000 0.00000 0.00000 2.63890 A35 1.02595 0.00000 0.00000 0.00000 0.00000 1.02595 A36 1.91343 0.00000 0.00000 0.00000 0.00000 1.91343 A37 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A38 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0.00000 0.00000 0.00000 0.00000 2.03520 A58 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A59 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A60 1.81453 0.00000 0.00000 0.00000 0.00000 1.81453 A61 1.80729 0.00000 0.00000 0.00000 0.00000 1.80729 A62 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A63 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 A64 1.78523 0.00000 0.00000 0.00000 0.00000 1.78523 A65 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A66 1.81080 0.00000 0.00000 0.00000 0.00000 1.81080 A67 1.80744 0.00000 0.00000 0.00000 0.00000 1.80744 A68 1.58738 0.00000 0.00000 0.00000 0.00000 1.58738 D1 -3.10477 0.00000 0.00000 0.00000 0.00000 -3.10477 D2 -1.01433 0.00000 0.00000 0.00000 0.00000 -1.01432 D3 1.08401 0.00000 0.00000 0.00000 0.00000 1.08401 D4 1.11891 0.00000 0.00000 0.00000 0.00000 1.11891 D5 -3.07383 0.00000 0.00000 0.00000 0.00000 -3.07383 D6 -0.97549 0.00000 0.00000 0.00000 0.00000 -0.97549 D7 -1.02082 0.00000 0.00000 0.00000 0.00000 -1.02082 D8 1.06962 0.00000 0.00000 0.00000 0.00000 1.06962 D9 -3.11523 0.00000 0.00000 0.00000 0.00000 -3.11522 D10 1.15291 0.00000 0.00000 0.00000 0.00000 1.15290 D11 -3.03276 0.00000 0.00000 0.00000 0.00000 -3.03276 D12 -0.94253 0.00000 0.00000 0.00000 0.00000 -0.94253 D13 -3.06603 0.00000 0.00000 0.00000 0.00000 -3.06603 D14 -0.96850 0.00000 0.00000 0.00000 0.00000 -0.96851 D15 1.12173 0.00000 0.00000 0.00000 0.00000 1.12172 D16 -0.92451 0.00000 0.00000 0.00000 0.00000 -0.92451 D17 1.17301 0.00000 0.00000 0.00000 0.00000 1.17301 D18 -3.01994 0.00000 0.00000 0.00000 0.00000 -3.01995 D19 -2.98988 0.00000 0.00000 0.00000 0.00000 -2.98988 D20 -0.87428 0.00000 0.00000 0.00000 0.00000 -0.87428 D21 1.20953 0.00000 0.00000 0.00000 0.00000 1.20953 D22 1.22270 0.00000 0.00000 0.00000 0.00000 1.22270 D23 -2.94489 0.00000 0.00000 0.00000 0.00000 -2.94489 D24 -0.86107 0.00000 0.00000 0.00000 0.00000 -0.86107 D25 -0.88763 0.00000 0.00000 0.00000 0.00000 -0.88763 D26 1.22796 0.00000 0.00000 0.00000 0.00000 1.22797 D27 -2.97140 0.00000 0.00000 0.00000 0.00000 -2.97140 D28 0.97088 0.00000 0.00000 0.00000 0.00000 0.97088 D29 -1.02204 0.00000 0.00000 0.00000 0.00000 -1.02204 D30 3.11511 0.00000 0.00000 0.00000 0.00000 3.11511 D31 3.05360 0.00000 0.00000 0.00000 0.00000 3.05359 D32 1.06067 0.00000 0.00000 0.00000 0.00000 1.06067 D33 -1.08536 0.00000 0.00000 0.00000 0.00000 -1.08536 D34 -1.13055 0.00000 0.00000 0.00000 0.00000 -1.13055 D35 -3.12347 0.00000 0.00000 0.00000 0.00000 -3.12347 D36 1.01369 0.00000 0.00000 0.00000 0.00000 1.01369 D37 0.49349 0.00000 0.00000 0.00000 0.00000 0.49349 D38 -1.60001 0.00000 0.00000 0.00000 0.00000 -1.60001 D39 2.58629 0.00000 0.00000 0.00000 0.00000 2.58628 D40 0.04181 0.00000 0.00000 0.00000 0.00000 0.04181 D41 -1.39407 0.00000 0.00000 0.00000 0.00000 -1.39407 D42 -0.11587 0.00000 -0.00001 -0.00001 -0.00001 -0.11589 D43 2.00464 0.00000 -0.00001 -0.00001 -0.00001 2.00463 D44 -2.18830 0.00000 -0.00001 -0.00001 -0.00001 -2.18831 D45 -0.75482 0.00000 0.00001 0.00000 0.00001 -0.75481 D46 1.23106 0.00000 0.00000 0.00000 0.00000 1.23106 D47 -0.42106 0.00000 0.00000 0.00000 0.00000 -0.42106 D48 -3.07932 0.00000 0.00000 0.00000 0.00000 -3.07931 D49 1.55175 0.00000 0.00000 0.00000 0.00000 1.55176 D50 -0.95274 0.00000 0.00000 0.00000 0.00000 -0.95274 D51 -2.60485 0.00000 0.00000 0.00000 0.00000 -2.60485 D52 1.18391 0.00000 0.00000 0.00000 0.00000 1.18391 D53 -0.87074 0.00000 0.00000 0.00000 0.00000 -0.87074 D54 -2.97411 0.00000 0.00000 0.00000 0.00000 -2.97411 D55 -2.99765 0.00000 0.00000 0.00000 0.00000 -2.99765 D56 1.23088 0.00000 0.00000 0.00000 0.00000 1.23088 D57 -0.87248 0.00000 0.00000 0.00000 0.00000 -0.87248 D58 -0.90997 0.00000 0.00000 0.00000 0.00000 -0.90997 D59 -2.96463 0.00000 0.00000 0.00000 0.00000 -2.96463 D60 1.21519 0.00000 0.00000 0.00000 0.00000 1.21519 D61 0.72022 0.00000 0.00000 0.00000 0.00000 0.72022 D62 -2.58050 0.00000 0.00000 0.00000 0.00000 -2.58050 D63 -3.01757 0.00000 0.00000 0.00000 0.00000 -3.01757 D64 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03510 D65 -0.08750 0.00000 0.00000 0.00000 0.00000 -0.08750 D66 2.04017 0.00000 0.00000 0.00000 0.00000 2.04017 D67 -2.08921 0.00000 0.00000 0.00000 0.00000 -2.08921 D68 0.03846 0.00000 0.00000 0.00000 0.00000 0.03846 D69 -1.55334 0.00000 0.00000 0.00000 0.00000 -1.55334 D70 2.64928 0.00000 0.00000 0.00000 0.00000 2.64928 D71 0.57331 0.00000 0.00000 0.00000 0.00000 0.57331 D72 1.04801 0.00000 0.00000 0.00000 0.00000 1.04801 D73 3.13522 0.00000 0.00000 0.00000 0.00000 3.13522 D74 -1.04976 0.00000 0.00000 0.00000 0.00000 -1.04976 D75 -3.11401 0.00000 0.00000 0.00000 0.00000 -3.11401 D76 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 D77 1.07140 0.00000 0.00000 0.00000 0.00000 1.07140 D78 -1.06903 0.00000 0.00000 0.00000 0.00000 -1.06903 D79 1.01818 0.00000 0.00000 0.00000 0.00000 1.01818 D80 3.11639 0.00000 0.00000 0.00000 0.00000 3.11639 D81 1.25509 0.00000 0.00000 0.00000 0.00000 1.25509 D82 -0.06734 0.00000 0.00000 0.00000 0.00000 -0.06734 D83 2.35775 0.00000 0.00000 0.00000 0.00000 2.35775 D84 -1.97156 0.00000 0.00000 0.00000 0.00000 -1.97156 D85 -3.01849 0.00000 0.00000 0.00000 0.00000 -3.01849 D86 -0.59339 0.00000 0.00000 0.00000 0.00000 -0.59339 D87 1.36047 0.00000 0.00000 0.00000 0.00000 1.36047 D88 0.05590 0.00000 0.00000 0.00000 0.00000 0.05590 D89 -2.36650 0.00000 0.00000 0.00000 0.00000 -2.36650 D90 1.95654 0.00000 0.00000 0.00000 0.00000 1.95654 D91 3.06845 0.00000 0.00000 0.00000 0.00000 3.06845 D92 0.64605 0.00000 0.00000 0.00000 0.00000 0.64605 D93 -1.31409 0.00000 0.00000 0.00000 0.00000 -1.31409 D94 -0.25287 0.00000 0.00000 0.00000 0.00000 -0.25287 D95 -2.64665 0.00000 0.00000 0.00000 0.00000 -2.64665 D96 1.62693 0.00000 0.00000 0.00000 0.00000 1.62693 D97 1.10370 0.00000 0.00000 0.00000 0.00000 1.10370 D98 -2.78555 0.00000 0.00000 0.00000 0.00000 -2.78555 D99 -0.77916 0.00000 0.00000 0.00000 0.00000 -0.77915 D100 -0.05248 0.00000 0.00000 0.00000 0.00000 -0.05248 D101 2.34146 0.00000 0.00000 0.00000 0.00000 2.34146 D102 -1.93533 0.00000 0.00000 0.00000 0.00000 -1.93533 D103 -0.58552 0.00000 0.00000 0.00000 0.00000 -0.58552 D104 1.36491 0.00000 0.00000 0.00000 0.00000 1.36491 D105 -2.71368 0.00000 0.00000 0.00000 0.00000 -2.71368 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.832951D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.802 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8042 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8051 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,26) 2.555 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0876 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0921 -DE/DX = 0.0 ! ! R15 R(12,32) 2.7099 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0949 -DE/DX = 0.0 ! ! R18 R(14,17) 1.5332 -DE/DX = 0.0 ! ! R19 R(15,24) 2.4231 -DE/DX = 0.0 ! ! R20 R(15,26) 2.5705 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0917 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5273 -DE/DX = 0.0 ! ! R24 R(19,25) 2.5348 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0935 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0933 -DE/DX = 0.0 ! ! R27 R(20,23) 1.0946 -DE/DX = 0.0 ! ! R28 R(24,27) 1.5954 -DE/DX = 0.0 ! ! R29 R(24,28) 1.5929 -DE/DX = 0.0 ! ! R30 R(25,27) 1.4456 -DE/DX = 0.0 ! ! R31 R(26,28) 1.4478 -DE/DX = 0.0 ! ! R32 R(27,29) 1.4486 -DE/DX = 0.0 ! ! R33 R(27,31) 1.6501 -DE/DX = 0.0 ! ! R34 R(28,30) 1.4479 -DE/DX = 0.0 ! ! R35 R(28,32) 1.6527 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2893 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.7168 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.7982 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.2821 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4024 -DE/DX = 0.0 ! ! A6 A(10,1,14) 112.3105 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0237 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6864 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.521 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4028 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.6704 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.5225 -DE/DX = 0.0 ! ! A13 A(2,3,26) 148.1118 -DE/DX = 0.0 ! ! A14 A(1,6,7) 109.6616 -DE/DX = 0.0 ! ! A15 A(1,6,8) 109.7198 -DE/DX = 0.0 ! ! A16 A(1,6,9) 109.4398 -DE/DX = 0.0 ! ! A17 A(7,6,8) 109.3964 -DE/DX = 0.0 ! ! A18 A(7,6,9) 109.4403 -DE/DX = 0.0 ! ! A19 A(8,6,9) 109.168 -DE/DX = 0.0 ! ! A20 A(1,10,11) 110.2662 -DE/DX = 0.0 ! ! A21 A(1,10,12) 109.9665 -DE/DX = 0.0 ! ! A22 A(1,10,13) 108.266 -DE/DX = 0.0 ! ! A23 A(11,10,12) 109.7955 -DE/DX = 0.0 ! ! A24 A(11,10,13) 109.1854 -DE/DX = 0.0 ! ! A25 A(12,10,13) 109.3318 -DE/DX = 0.0 ! ! A26 A(10,12,32) 170.7589 -DE/DX = 0.0 ! ! A27 A(1,14,15) 106.4111 -DE/DX = 0.0 ! ! A28 A(1,14,16) 105.8363 -DE/DX = 0.0 ! ! A29 A(1,14,17) 114.5217 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.5173 -DE/DX = 0.0 ! ! A31 A(15,14,17) 110.8682 -DE/DX = 0.0 ! ! A32 A(16,14,17) 111.2793 -DE/DX = 0.0 ! ! A33 A(14,15,24) 128.7758 -DE/DX = 0.0 ! ! A34 A(14,15,26) 151.1977 -DE/DX = 0.0 ! ! A35 A(24,15,26) 58.7826 -DE/DX = 0.0 ! ! A36 A(14,17,18) 109.6313 -DE/DX = 0.0 ! ! A37 A(14,17,19) 110.1056 -DE/DX = 0.0 ! ! A38 A(14,17,20) 111.0081 -DE/DX = 0.0 ! ! A39 A(18,17,19) 107.2157 -DE/DX = 0.0 ! ! A40 A(18,17,20) 110.0236 -DE/DX = 0.0 ! ! A41 A(19,17,20) 108.7766 -DE/DX = 0.0 ! ! A42 A(17,19,25) 135.4915 -DE/DX = 0.0 ! ! A43 A(17,20,21) 110.7524 -DE/DX = 0.0 ! ! A44 A(17,20,22) 110.7842 -DE/DX = 0.0 ! ! A45 A(17,20,23) 111.4369 -DE/DX = 0.0 ! ! A46 A(21,20,22) 107.8151 -DE/DX = 0.0 ! ! A47 A(21,20,23) 107.9542 -DE/DX = 0.0 ! ! A48 A(22,20,23) 107.9571 -DE/DX = 0.0 ! ! A49 A(15,24,27) 137.659 -DE/DX = 0.0 ! ! A50 A(15,24,28) 97.7874 -DE/DX = 0.0 ! ! A51 A(27,24,28) 123.9691 -DE/DX = 0.0 ! ! A52 A(19,25,27) 114.6784 -DE/DX = 0.0 ! ! A53 A(3,26,15) 66.7729 -DE/DX = 0.0 ! ! A54 A(3,26,28) 121.5346 -DE/DX = 0.0 ! ! A55 A(15,26,28) 95.7914 -DE/DX = 0.0 ! ! A56 A(24,27,25) 107.8588 -DE/DX = 0.0 ! ! A57 A(24,27,29) 116.6081 -DE/DX = 0.0 ! ! A58 A(24,27,31) 101.9403 -DE/DX = 0.0 ! ! A59 A(25,27,29) 120.2916 -DE/DX = 0.0 ! ! A60 A(25,27,31) 103.9647 -DE/DX = 0.0 ! ! A61 A(29,27,31) 103.5498 -DE/DX = 0.0 ! ! A62 A(24,28,26) 107.5254 -DE/DX = 0.0 ! ! A63 A(24,28,30) 116.9072 -DE/DX = 0.0 ! ! A64 A(24,28,32) 102.2861 -DE/DX = 0.0 ! ! A65 A(26,28,30) 120.2302 -DE/DX = 0.0 ! ! A66 A(26,28,32) 103.7513 -DE/DX = 0.0 ! ! A67 A(30,28,32) 103.5587 -DE/DX = 0.0 ! ! A68 A(12,32,28) 90.9503 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.8901 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.1166 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.1094 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 64.1088 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -176.1177 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -55.8917 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -58.4888 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.2847 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -178.4893 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 66.0566 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -173.7643 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -54.0029 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -175.6703 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -55.4912 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 64.2702 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -52.9705 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 67.2086 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -173.03 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.3076 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.0928 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.301 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 70.0555 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -168.7297 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -49.3359 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -50.8576 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 70.3572 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -170.249 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 55.6274 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -58.5586 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 178.4829 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 174.9581 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.7721 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -62.1864 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -64.7755 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -178.9616 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 58.08 -DE/DX = 0.0 ! ! D37 D(1,2,3,26) 28.2751 -DE/DX = 0.0 ! ! D38 D(4,2,3,26) -91.6738 -DE/DX = 0.0 ! ! D39 D(5,2,3,26) 148.1833 -DE/DX = 0.0 ! ! D40 D(2,3,26,15) 2.3953 -DE/DX = 0.0 ! ! D41 D(2,3,26,28) -79.8742 -DE/DX = 0.0 ! ! D42 D(1,10,12,32) -6.639 -DE/DX = 0.0 ! ! D43 D(11,10,12,32) 114.8574 -DE/DX = 0.0 ! ! D44 D(13,10,12,32) -125.3801 -DE/DX = 0.0 ! ! D45 D(10,12,32,28) -43.2478 -DE/DX = 0.0 ! ! D46 D(1,14,15,24) 70.5343 -DE/DX = 0.0 ! ! D47 D(1,14,15,26) -24.1249 -DE/DX = 0.0 ! ! D48 D(16,14,15,24) -176.4318 -DE/DX = 0.0 ! ! D49 D(16,14,15,26) 88.909 -DE/DX = 0.0 ! ! D50 D(17,14,15,24) -54.5879 -DE/DX = 0.0 ! ! D51 D(17,14,15,26) -149.2471 -DE/DX = 0.0 ! ! D52 D(1,14,17,18) 67.8333 -DE/DX = 0.0 ! ! D53 D(1,14,17,19) -49.8899 -DE/DX = 0.0 ! ! D54 D(1,14,17,20) -170.4039 -DE/DX = 0.0 ! ! D55 D(15,14,17,18) -171.7525 -DE/DX = 0.0 ! ! D56 D(15,14,17,19) 70.5244 -DE/DX = 0.0 ! ! D57 D(15,14,17,20) -49.9896 -DE/DX = 0.0 ! ! D58 D(16,14,17,18) -52.1376 -DE/DX = 0.0 ! ! D59 D(16,14,17,19) -169.8607 -DE/DX = 0.0 ! ! D60 D(16,14,17,20) 69.6253 -DE/DX = 0.0 ! ! D61 D(14,15,24,27) 41.2655 -DE/DX = 0.0 ! ! D62 D(14,15,24,28) -147.8516 -DE/DX = 0.0 ! ! D63 D(26,15,24,27) -172.8939 -DE/DX = 0.0 ! ! D64 D(26,15,24,28) -2.011 -DE/DX = 0.0 ! ! D65 D(14,15,26,3) -5.0134 -DE/DX = 0.0 ! ! D66 D(14,15,26,28) 116.8932 -DE/DX = 0.0 ! ! D67 D(24,15,26,3) -119.7031 -DE/DX = 0.0 ! ! D68 D(24,15,26,28) 2.2035 -DE/DX = 0.0 ! ! D69 D(14,17,19,25) -88.9999 -DE/DX = 0.0 ! ! D70 D(18,17,19,25) 151.7927 -DE/DX = 0.0 ! ! D71 D(20,17,19,25) 32.8485 -DE/DX = 0.0 ! ! D72 D(14,17,20,21) 60.0467 -DE/DX = 0.0 ! ! D73 D(14,17,20,22) 179.6349 -DE/DX = 0.0 ! ! D74 D(14,17,20,23) -60.1466 -DE/DX = 0.0 ! ! D75 D(18,17,20,21) -178.4199 -DE/DX = 0.0 ! ! D76 D(18,17,20,22) -58.8317 -DE/DX = 0.0 ! ! D77 D(18,17,20,23) 61.3868 -DE/DX = 0.0 ! ! D78 D(19,17,20,21) -61.2509 -DE/DX = 0.0 ! ! D79 D(19,17,20,22) 58.3373 -DE/DX = 0.0 ! ! D80 D(19,17,20,23) 178.5557 -DE/DX = 0.0 ! ! D81 D(17,19,25,27) 71.9112 -DE/DX = 0.0 ! ! D82 D(15,24,27,25) -3.8584 -DE/DX = 0.0 ! ! D83 D(15,24,27,29) 135.0893 -DE/DX = 0.0 ! ! D84 D(15,24,27,31) -112.9623 -DE/DX = 0.0 ! ! D85 D(28,24,27,25) -172.9467 -DE/DX = 0.0 ! ! D86 D(28,24,27,29) -33.999 -DE/DX = 0.0 ! ! D87 D(28,24,27,31) 77.9494 -DE/DX = 0.0 ! ! D88 D(15,24,28,26) 3.2031 -DE/DX = 0.0 ! ! D89 D(15,24,28,30) -135.5902 -DE/DX = 0.0 ! ! D90 D(15,24,28,32) 112.1016 -DE/DX = 0.0 ! ! D91 D(27,24,28,26) 175.8094 -DE/DX = 0.0 ! ! D92 D(27,24,28,30) 37.0161 -DE/DX = 0.0 ! ! D93 D(27,24,28,32) -75.292 -DE/DX = 0.0 ! ! D94 D(19,25,27,24) -14.4885 -DE/DX = 0.0 ! ! D95 D(19,25,27,29) -151.6419 -DE/DX = 0.0 ! ! D96 D(19,25,27,31) 93.2161 -DE/DX = 0.0 ! ! D97 D(3,26,28,24) 63.2372 -DE/DX = 0.0 ! ! D98 D(3,26,28,30) -159.6003 -DE/DX = 0.0 ! ! D99 D(3,26,28,32) -44.6423 -DE/DX = 0.0 ! ! D100 D(15,26,28,24) -3.0067 -DE/DX = 0.0 ! ! D101 D(15,26,28,30) 134.1558 -DE/DX = 0.0 ! ! D102 D(15,26,28,32) -110.8862 -DE/DX = 0.0 ! ! D103 D(24,28,32,12) -33.5476 -DE/DX = 0.0 ! ! D104 D(26,28,32,12) 78.2036 -DE/DX = 0.0 ! ! D105 D(30,28,32,12) -155.4824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.160883 -0.597179 -0.028745 2 6 0 0.105590 -2.343424 0.412530 3 1 0 1.084762 -2.646633 0.788757 4 1 0 -0.646150 -2.503193 1.187769 5 1 0 -0.148434 -2.934673 -0.469355 6 6 0 -1.470700 -0.073093 -0.593050 7 1 0 -2.179246 -0.122325 0.235708 8 1 0 -1.419854 0.951287 -0.966065 9 1 0 -1.805731 -0.731096 -1.397061 10 6 0 1.327262 -0.380169 -1.389164 11 1 0 1.497067 0.680409 -1.575410 12 1 0 2.269823 -0.867932 -1.151596 13 1 0 0.898892 -0.837517 -2.283545 14 6 0 0.627362 0.360836 1.436656 15 1 0 1.572242 -0.054665 1.788447 16 1 0 -0.132322 0.138672 2.193144 17 6 0 0.749816 1.870360 1.197610 18 1 0 -0.238512 2.290820 0.988575 19 1 0 1.374217 2.062361 0.322932 20 6 0 1.369717 2.567696 2.406788 21 1 0 2.370168 2.175614 2.609394 22 1 0 1.461245 3.642722 2.229927 23 1 0 0.762540 2.424146 3.306146 24 7 0 3.767706 0.096449 0.774249 25 8 0 3.852478 2.397407 -0.090539 26 8 0 3.256439 -1.988749 1.963031 27 16 0 4.653022 1.200599 0.037843 28 16 0 4.325690 -1.315636 1.256053 29 8 0 6.042513 1.290351 0.437318 30 8 0 5.675684 -1.343000 1.778834 31 9 0 4.730381 0.606448 -1.499608 32 9 0 4.443593 -2.150751 -0.165301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801986 0.000000 3 H 2.392096 1.091906 0.000000 4 H 2.400853 1.091620 1.782089 0.000000 5 H 2.398685 1.091707 1.785101 1.783243 0.000000 6 C 1.804208 2.941137 3.881093 3.123553 3.154731 7 H 2.402420 3.191398 4.163141 2.987530 3.539860 8 H 2.403133 3.883636 4.722026 4.143797 4.118727 9 H 2.399540 3.086644 4.099028 3.341602 2.909128 10 C 1.805069 2.931374 3.152619 3.878423 3.090180 11 H 2.410351 3.877071 4.102255 4.729044 4.123087 12 H 2.404523 3.050815 2.886714 4.080393 3.253435 13 H 2.384647 3.188401 3.570222 4.148692 2.964159 14 C 1.811849 2.938384 3.110282 3.144270 3.885243 15 H 2.363989 3.046742 2.820517 3.358179 4.043865 16 H 2.358863 3.063983 3.348360 2.873020 4.066277 17 C 2.817719 4.334438 4.547810 4.590946 5.164684 18 H 3.087878 4.682569 5.115605 4.815434 5.425813 19 H 2.944318 4.585672 4.740823 5.066962 5.283610 20 C 4.172474 5.449237 5.467033 5.591390 6.391639 21 H 4.419174 5.511464 5.312349 5.745470 6.475885 22 H 4.976876 6.401146 6.463334 6.580233 7.289671 23 H 4.540032 5.615543 5.670438 5.545322 6.618249 24 N 3.759667 4.415305 3.837043 5.139189 5.105919 25 O 4.753865 6.063639 5.820288 6.774038 6.676965 26 O 3.935239 3.529546 2.554978 4.011968 4.290039 27 S 4.838983 5.777511 5.300712 6.566706 6.357020 28 S 4.417296 4.424604 3.534619 5.112156 5.061235 29 O 6.194640 6.960746 6.340556 7.726083 7.549881 30 O 5.851208 5.821820 4.874042 6.454533 6.442681 31 F 4.948987 5.809192 5.395340 6.767492 6.115864 32 F 4.557833 4.380557 3.526737 5.278304 4.668372 6 7 8 9 10 6 C 0.000000 7 H 1.091467 0.000000 8 H 1.091367 1.781454 0.000000 9 H 1.091626 1.782147 1.779065 0.000000 10 C 2.925181 3.873279 3.081954 3.152596 0.000000 11 H 3.215655 4.176100 2.992174 3.596197 1.090114 12 H 3.864616 4.719614 4.117973 4.085232 1.087553 13 H 3.009499 4.041419 3.211255 2.848187 1.092056 14 C 2.951248 3.090755 3.211354 3.891299 3.004032 15 H 3.864113 4.060695 4.189501 4.692092 3.203620 16 H 3.098222 2.844218 3.506948 4.055412 3.902885 17 C 3.451690 3.670893 3.199008 4.475568 3.477028 18 H 3.099663 3.186930 2.647741 4.156851 3.903777 19 H 3.673246 4.172236 3.271518 4.568790 2.983191 20 C 4.903138 4.954285 4.665900 5.952711 4.806346 21 H 5.483119 5.622462 5.352303 6.476016 4.858822 22 H 5.511150 5.604075 5.075324 6.554270 5.412894 23 H 5.140748 4.956431 5.018360 6.218659 5.498093 24 N 5.416563 5.975293 5.538071 6.038429 3.295950 25 O 5.890001 6.545011 5.536722 6.596200 3.972162 26 O 5.705185 6.001155 6.252291 6.204634 4.188850 27 S 6.286516 6.961980 6.160342 6.892451 3.949159 28 S 6.209769 6.691732 6.564147 6.706342 4.106438 29 O 7.705129 8.344676 7.600748 8.309400 5.325436 30 O 7.636053 8.097605 7.946376 8.150602 5.465531 31 F 6.303731 7.161381 6.182959 6.672354 3.544973 32 F 6.283191 6.938106 6.681607 6.525849 3.787389 11 12 13 14 15 11 H 0.000000 12 H 1.781609 0.000000 13 H 1.778586 1.778113 0.000000 14 C 3.151358 3.302514 3.917866 0.000000 15 H 3.444056 3.129198 4.200878 1.090503 0.000000 16 H 4.141303 4.239203 4.696498 1.094874 1.762583 17 C 3.108699 3.915027 4.412852 1.533232 2.175131 18 H 3.489940 4.566157 4.667649 2.162256 3.069189 19 H 2.351295 3.400436 3.927970 2.166417 2.582392 20 C 4.408625 5.027507 5.815185 2.522396 2.701877 21 H 4.528856 4.839245 5.931649 2.775988 2.506947 22 H 4.822569 5.695129 6.384372 3.477846 3.725304 23 H 5.235431 5.742921 6.473151 2.787564 3.017205 24 N 3.319294 2.623464 4.295636 3.220318 2.423117 25 O 3.271220 3.780618 4.898742 4.108688 3.839625 26 O 4.768685 3.454062 4.991670 3.565062 2.570541 27 S 3.582350 3.372421 4.861713 4.343711 3.759190 28 S 4.472413 3.197467 4.949776 4.064579 3.074893 29 O 5.008411 4.627745 6.195785 5.584491 4.859829 30 O 5.727651 4.518075 6.290960 5.339073 4.300946 31 F 3.235048 2.889508 4.168921 5.051410 4.606758 32 F 4.322718 2.709922 4.333179 4.841276 4.056521 16 17 18 19 20 16 H 0.000000 17 C 2.183575 0.000000 18 H 2.468603 1.094200 0.000000 19 H 3.077000 1.091697 1.759593 0.000000 20 C 2.863900 1.527307 2.162034 2.144257 0.000000 21 H 3.253437 2.170681 3.073359 2.496529 1.093471 22 H 3.849568 2.170962 2.501553 2.478254 1.093314 23 H 2.694985 2.180084 2.528046 3.066693 1.094585 24 N 4.150333 3.526139 4.572853 3.130063 3.810853 25 O 5.118175 3.400531 4.232262 2.534757 3.525584 26 O 4.007814 4.664949 5.610611 4.758590 4.951549 27 S 5.354673 4.126579 5.100939 3.402128 4.273283 28 S 4.781947 4.789661 5.823230 4.581787 5.014203 29 O 6.522107 5.378391 6.384050 4.733083 5.229287 30 O 6.008322 5.909965 6.986192 5.676157 5.850575 31 F 6.123815 4.971655 5.806726 4.087197 5.513664 32 F 5.634067 5.627685 6.555996 5.235433 6.190969 21 22 23 24 25 21 H 0.000000 22 H 1.767071 0.000000 23 H 1.769660 1.769566 0.000000 24 N 3.105447 4.473791 4.567242 0.000000 25 O 3.088054 3.557157 4.591938 2.459563 0.000000 26 O 4.306412 5.916707 5.243771 2.454108 4.879629 27 S 3.574207 4.577841 5.226349 1.595377 1.445580 28 S 4.224266 5.808509 5.557417 1.592942 3.977929 29 O 4.357491 5.452991 6.115045 2.591075 2.510072 30 O 4.898665 6.543883 6.376759 2.592602 4.561719 31 F 4.991672 5.815121 6.491769 2.521362 2.442074 32 F 5.542153 6.942322 6.821347 2.527743 4.587019 26 27 28 29 30 26 O 0.000000 27 S 3.978534 0.000000 28 S 1.447825 2.814715 0.000000 29 O 4.565359 1.448558 3.226294 0.000000 30 O 2.510710 3.247582 1.447942 2.978048 0.000000 31 F 4.571370 1.650077 3.384057 2.437436 3.929647 32 F 2.442411 3.364027 1.652744 3.841989 2.439297 31 32 31 F 0.000000 32 F 3.076486 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.627946 -0.452155 -0.369280 2 6 0 -2.733257 -2.198961 0.060521 3 1 0 -1.750350 -2.545155 0.386563 4 1 0 -3.452800 -2.335774 0.869949 5 1 0 -3.053270 -2.770825 -0.812627 6 6 0 -4.261977 0.142929 -0.849890 7 1 0 -4.931328 0.114289 0.011765 8 1 0 -4.187308 1.168009 -1.216927 9 1 0 -4.661824 -0.493117 -1.641859 10 6 0 -1.520350 -0.269198 -1.782797 11 1 0 -1.316512 0.785418 -1.968763 12 1 0 -0.588176 -0.796953 -1.594917 13 1 0 -2.009494 -0.700109 -2.658947 14 6 0 -2.052901 0.471877 1.079266 15 1 0 -1.109977 0.015114 1.381684 16 1 0 -2.783821 0.273227 1.869863 17 6 0 -1.880520 1.977480 0.846355 18 1 0 -2.859748 2.439561 0.688662 19 1 0 -1.291521 2.152614 -0.055981 20 6 0 -1.175308 2.637358 2.029531 21 1 0 -0.183131 2.203202 2.180438 22 1 0 -1.048550 3.709480 1.856838 23 1 0 -1.743954 2.509695 2.956062 24 7 0 1.038591 0.087260 0.263674 25 8 0 1.175640 2.391241 -0.586231 26 8 0 0.500265 -1.987072 1.459499 27 16 0 1.931879 1.161860 -0.506065 28 16 0 1.560930 -1.350858 0.706893 29 8 0 3.341454 1.191477 -0.173588 30 8 0 2.932226 -1.437863 1.163525 31 9 0 1.910991 0.580100 -2.050045 32 9 0 1.576240 -2.176145 -0.724969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015226 0.2832953 0.2394819 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.58672 Alpha virt. eigenvalues -- 0.59515 0.59925 0.60285 0.60612 0.61600 Alpha virt. eigenvalues -- 0.61927 0.62524 0.63240 0.63833 0.64697 Alpha virt. eigenvalues -- 0.64878 0.65819 0.66154 0.67189 0.69221 Alpha virt. eigenvalues -- 0.69728 0.69964 0.71529 0.74292 0.74668 Alpha virt. eigenvalues -- 0.78799 0.79293 0.80626 0.82433 0.83038 Alpha virt. eigenvalues -- 0.83650 0.84247 0.85244 0.86307 0.86796 Alpha virt. eigenvalues -- 0.87850 0.88193 0.89483 0.89929 0.90641 Alpha virt. eigenvalues -- 0.92733 0.93287 0.94562 0.96627 0.98030 Alpha virt. eigenvalues -- 0.99337 1.00737 1.01845 1.02773 1.03303 Alpha virt. eigenvalues -- 1.04339 1.05812 1.06728 1.06935 1.08709 Alpha virt. eigenvalues -- 1.09371 1.10799 1.12081 1.12693 1.14302 Alpha virt. eigenvalues -- 1.15320 1.16736 1.19019 1.19118 1.20839 Alpha virt. eigenvalues -- 1.24405 1.26135 1.27166 1.28268 1.30590 Alpha virt. eigenvalues -- 1.35717 1.37675 1.38919 1.41463 1.42790 Alpha virt. eigenvalues -- 1.43612 1.45023 1.45744 1.47506 1.49711 Alpha virt. eigenvalues -- 1.51271 1.51759 1.52188 1.52897 1.53367 Alpha virt. eigenvalues -- 1.53742 1.54952 1.55748 1.56780 1.57632 Alpha virt. eigenvalues -- 1.58306 1.59400 1.61485 1.62478 1.63195 Alpha virt. eigenvalues -- 1.64643 1.66309 1.67196 1.68600 1.69552 Alpha virt. eigenvalues -- 1.70867 1.71738 1.72512 1.73143 1.73754 Alpha virt. eigenvalues -- 1.74857 1.75902 1.78205 1.79216 1.79582 Alpha virt. eigenvalues -- 1.81741 1.84827 1.85724 1.87840 1.88303 Alpha virt. eigenvalues -- 1.89902 1.92530 1.93716 1.94741 1.97948 Alpha virt. eigenvalues -- 2.00287 2.00777 2.03049 2.06731 2.08172 Alpha virt. eigenvalues -- 2.10186 2.11803 2.12552 2.13539 2.15881 Alpha virt. eigenvalues -- 2.16981 2.17214 2.18880 2.21876 2.23019 Alpha virt. eigenvalues -- 2.23883 2.29443 2.30478 2.33225 2.35017 Alpha virt. eigenvalues -- 2.36869 2.37961 2.41385 2.41678 2.44109 Alpha virt. eigenvalues -- 2.44944 2.45943 2.46673 2.47054 2.47614 Alpha virt. eigenvalues -- 2.48164 2.49602 2.51409 2.53795 2.54759 Alpha virt. eigenvalues -- 2.55976 2.56404 2.58628 2.59943 2.60808 Alpha virt. eigenvalues -- 2.61483 2.62079 2.63445 2.66090 2.70153 Alpha virt. eigenvalues -- 2.70763 2.73032 2.74690 2.77839 2.78169 Alpha virt. eigenvalues -- 2.78329 2.78585 2.79389 2.79479 2.80468 Alpha virt. eigenvalues -- 2.80969 2.83152 2.83832 2.84667 2.85358 Alpha virt. eigenvalues -- 2.88796 2.95287 2.95478 2.96299 2.97469 Alpha virt. eigenvalues -- 2.97482 2.98464 3.03856 3.08058 3.09225 Alpha virt. eigenvalues -- 3.10322 3.26423 3.32925 3.33083 3.36223 Alpha virt. eigenvalues -- 3.37902 3.39648 3.47797 3.49239 3.68879 Alpha virt. eigenvalues -- 3.71048 3.71480 3.72077 3.73777 3.75153 Alpha virt. eigenvalues -- 3.75263 3.75709 3.76077 3.76207 3.76934 Alpha virt. eigenvalues -- 3.78673 3.79541 3.80588 3.81261 3.81966 Alpha virt. eigenvalues -- 3.82633 3.84096 3.86597 3.99018 4.04680 Alpha virt. eigenvalues -- 4.07520 4.12574 4.16868 4.25585 4.74906 Alpha virt. eigenvalues -- 4.79183 4.80640 4.84451 4.86481 4.87454 Alpha virt. eigenvalues -- 4.88718 4.90326 4.97321 5.00828 5.16372 Alpha virt. eigenvalues -- 5.18648 6.07281 6.10133 6.10648 6.11783 Alpha virt. eigenvalues -- 6.12922 6.14352 7.12266 7.79779 7.89781 Alpha virt. eigenvalues -- 13.98841 13.99103 14.02020 17.12370 17.14572 Alpha virt. eigenvalues -- 17.21105 17.31598 17.36243 17.43496 23.83409 Alpha virt. eigenvalues -- 23.87004 23.88253 23.88779 23.89677 23.94212 Alpha virt. eigenvalues -- 35.30626 49.75858 49.77378 49.79709 49.80968 Alpha virt. eigenvalues -- 66.69091 66.70065 163.25368 188.81905 188.93528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.251104 0.354666 -0.023181 -0.022629 -0.026520 0.333026 2 C 0.354666 5.159938 0.384166 0.387156 0.387851 -0.049306 3 H -0.023181 0.384166 0.457087 -0.010249 -0.009759 0.003302 4 H -0.022629 0.387156 -0.010249 0.473022 -0.010981 -0.002007 5 H -0.026520 0.387851 -0.009759 -0.010981 0.477323 -0.002111 6 C 0.333026 -0.049306 0.003302 -0.002007 -0.002111 5.157806 7 H -0.029961 -0.002004 -0.000021 0.000576 -0.000111 0.389790 8 H -0.029616 0.003261 -0.000133 0.000007 -0.000063 0.390207 9 H -0.030767 -0.003151 0.000031 -0.000112 0.000753 0.392012 10 C 0.343933 -0.049129 -0.002250 0.003500 -0.002193 -0.054534 11 H -0.025803 0.003193 0.000036 -0.000139 -0.000027 -0.001209 12 H -0.028187 -0.003043 0.001002 0.000058 -0.000272 0.003034 13 H -0.026477 -0.002222 -0.000191 -0.000096 0.000308 -0.003565 14 C 0.334687 -0.048164 -0.002408 -0.002038 0.003442 -0.051719 15 H -0.038461 -0.002117 0.000725 -0.000132 0.000035 0.003373 16 H -0.031783 -0.002215 0.000036 0.000812 -0.000020 -0.004029 17 C -0.056223 0.002979 0.000031 0.000001 -0.000154 -0.000899 18 H -0.009266 -0.000053 -0.000011 -0.000004 0.000001 0.002087 19 H -0.010084 0.000079 0.000022 0.000002 -0.000005 -0.000956 20 C 0.009371 -0.000128 -0.000009 -0.000006 0.000007 -0.000178 21 H -0.000038 -0.000003 -0.000003 0.000000 0.000000 0.000001 22 H -0.000853 0.000005 0.000000 0.000000 0.000000 0.000016 23 H -0.000180 0.000000 0.000001 0.000003 0.000000 -0.000013 24 N -0.003547 -0.000173 -0.000559 -0.000024 -0.000038 -0.000015 25 O -0.000378 0.000000 0.000000 0.000000 0.000000 0.000002 26 O 0.009385 -0.005448 0.011118 0.000054 0.000031 0.000003 27 S -0.000472 -0.000019 0.000036 -0.000003 -0.000003 -0.000016 28 S 0.002059 -0.000024 -0.001401 0.000021 0.000041 -0.000022 29 O 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000123 -0.000001 -0.000031 0.000000 0.000000 0.000000 31 F -0.001667 0.000001 0.000003 0.000000 0.000000 0.000000 32 F 0.000318 -0.000068 0.000265 -0.000003 -0.000018 0.000000 7 8 9 10 11 12 1 P -0.029961 -0.029616 -0.030767 0.343933 -0.025803 -0.028187 2 C -0.002004 0.003261 -0.003151 -0.049129 0.003193 -0.003043 3 H -0.000021 -0.000133 0.000031 -0.002250 0.000036 0.001002 4 H 0.000576 0.000007 -0.000112 0.003500 -0.000139 0.000058 5 H -0.000111 -0.000063 0.000753 -0.002193 -0.000027 -0.000272 6 C 0.389790 0.390207 0.392012 -0.054534 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-0.000022 0.000000 0.000000 7 H 0.000000 0.000002 -0.000001 0.000002 0.000000 0.000000 8 H -0.000001 0.000001 -0.000006 0.000004 0.000000 0.000000 9 H 0.000000 0.000001 -0.000001 0.000001 0.000000 0.000000 10 C -0.000305 -0.000411 -0.002206 -0.000870 -0.000006 -0.000002 11 H 0.002678 0.000004 0.001483 -0.000133 0.000012 0.000001 12 H -0.000902 -0.001352 -0.004548 -0.004703 -0.000062 -0.000017 13 H 0.000002 -0.000008 0.000189 0.000070 0.000000 0.000000 14 C 0.000045 -0.004532 0.000811 0.000443 -0.000001 0.000005 15 H -0.000827 0.014326 -0.000624 -0.012452 -0.000039 -0.000623 16 H -0.000013 -0.000056 -0.000044 0.000296 0.000000 0.000001 17 C -0.006302 0.000010 -0.001299 0.000245 -0.000006 0.000000 18 H 0.000101 -0.000005 0.000059 -0.000014 0.000000 0.000000 19 H 0.010995 -0.000029 -0.005398 0.000120 -0.000034 0.000000 20 C 0.002958 0.000018 0.001038 0.000453 0.000007 0.000001 21 H 0.002263 -0.000213 -0.002763 -0.000397 -0.000361 -0.000035 22 H 0.000378 0.000000 0.000305 0.000004 0.000001 0.000000 23 H 0.000079 0.000001 0.000016 0.000022 0.000000 0.000000 24 N -0.055308 -0.058340 0.275803 0.276038 -0.057141 -0.056195 25 O 8.176754 -0.000008 0.460270 -0.001195 -0.045139 -0.000022 26 O -0.000008 8.187750 -0.001786 0.445122 -0.000020 -0.044760 27 S 0.460270 -0.001786 13.406208 -0.014651 0.475662 0.000300 28 S -0.001195 0.445122 -0.014651 13.443187 0.001496 0.474438 29 O -0.045139 -0.000020 0.475662 0.001496 8.159611 0.000417 30 O -0.000022 -0.044760 0.000300 0.474438 0.000417 8.152145 31 F -0.036284 -0.000008 0.157709 0.000332 -0.036798 -0.000077 32 F -0.000008 -0.035450 0.001346 0.145495 -0.000114 -0.036214 31 32 1 P -0.001667 0.000318 2 C 0.000001 -0.000068 3 H 0.000003 0.000265 4 H 0.000000 -0.000003 5 H 0.000000 -0.000018 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000446 -0.002717 11 H 0.001440 -0.000062 12 H 0.006344 0.015098 13 H -0.000162 -0.000091 14 C 0.000006 -0.000002 15 H 0.000081 -0.000582 16 H 0.000000 0.000002 17 C -0.000001 0.000001 18 H 0.000000 0.000000 19 H -0.000468 0.000002 20 C 0.000001 0.000000 21 H -0.000034 0.000002 22 H 0.000001 0.000000 23 H 0.000000 0.000000 24 N -0.041422 -0.040472 25 O -0.036284 -0.000008 26 O -0.000008 -0.035450 27 S 0.157709 0.001346 28 S 0.000332 0.145495 29 O -0.036798 -0.000114 30 O -0.000077 -0.036214 31 F 9.293473 0.000297 32 F 0.000297 9.296458 Mulliken charges: 1 1 P 0.757402 2 C -0.516028 3 H 0.192346 4 H 0.183209 5 H 0.182484 6 C -0.504079 7 H 0.184582 8 H 0.187085 9 H 0.184885 10 C -0.502418 11 H 0.186836 12 H 0.174332 13 H 0.184842 14 C -0.442763 15 H 0.210478 16 H 0.188469 17 C -0.232648 18 H 0.130896 19 H 0.143799 20 C -0.315036 21 H 0.119099 22 H 0.119400 23 H 0.111662 24 N -0.728530 25 O -0.509833 26 O -0.515402 27 S 1.252607 28 S 1.245973 29 O -0.497500 30 O -0.489454 31 F -0.343212 32 F -0.343482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.757402 2 C 0.042010 6 C 0.052473 10 C 0.043592 14 C -0.043816 17 C 0.042047 20 C 0.035125 24 N -0.728530 25 O -0.509833 26 O -0.515402 27 S 1.252607 28 S 1.245973 29 O -0.497500 30 O -0.489454 31 F -0.343212 32 F -0.343482 Electronic spatial extent (au): = 4992.2237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -20.0398 Y= -1.3587 Z= -2.3216 Tot= 20.2195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.7793 YY= -127.4250 ZZ= -117.7760 XY= 4.7546 XZ= 3.8421 YZ= 7.6236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5475 YY= -10.0983 ZZ= -0.4492 XY= 4.7546 XZ= 3.8421 YZ= 7.6236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -192.5936 YYY= -25.3726 ZZZ= -23.4116 XYY= -31.4398 XXY= -21.9513 XXZ= -27.1565 XZZ= -18.7001 YZZ= 1.1275 YYZ= -11.0402 XYZ= 4.9904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3467.1023 YYYY= -1778.5213 ZZZZ= -949.2397 XXXY= 42.4735 XXXZ= -9.0657 YYYX= 10.3776 YYYZ= 12.1427 ZZZX= 4.3565 ZZZY= 3.8517 XXYY= -889.4190 XXZZ= -726.7770 YYZZ= -461.8166 XXYZ= 24.1816 YYXZ= -0.8113 ZZXY= 20.8703 N-N= 1.849099688784D+03 E-N=-8.268408571089D+03 KE= 1.927560061542D+03 1\1\GINC-CX1-138-17-2\FOpt\RB3LYP\6-311G(d,p)\C6H16F2N1O4P1S2\SL7514\1 6-Feb-2018\0\\# opt=(verytight) scf=conver=9 b3lyp/6-311g(d,p) scrf=(s md,solvent=generic) int=ultrafine empiricaldispersion=gd3bj\\smd_p1113 _cHN1_opt_b3lyp_6311gdp_gd3bj\\0,1\P,0.1608827749,-0.5971790595,-0.028 7450015\C,0.105590388,-2.3434241852,0.4125298887\H,1.0847617259,-2.646 6329303,0.7887574372\H,-0.6461496352,-2.5031926587,1.1877690595\H,-0.1 484339637,-2.934672684,-0.4693551751\C,-1.4706997907,-0.0730931451,-0. 593050047\H,-2.1792455933,-0.1223248355,0.235707929\H,-1.4198540568,0. 9512874848,-0.966064793\H,-1.8057310489,-0.7310957407,-1.3970609147\C, 1.3272622529,-0.3801692574,-1.3891636285\H,1.497067366,0.6804088718,-1 .5754103436\H,2.2698233395,-0.867932258,-1.1515959919\H,0.8988923417,- 0.8375174464,-2.2835445716\C,0.6273619178,0.360835755,1.4366562653\H,1 .5722424777,-0.0546645959,1.7884472495\H,-0.1323215613,0.138671839,2.1 931440939\C,0.7498163444,1.8703599922,1.1976097994\H,-0.2385119565,2.2 908196108,0.9885751767\H,1.3742166663,2.0623611859,0.3229319215\C,1.36 97171492,2.5676963488,2.4067879048\H,2.3701678655,2.1756140889,2.60939 44168\H,1.4612454585,3.6427215123,2.2299267945\H,0.7625401775,2.424145 8739,3.3061460674\N,3.7677064402,0.096448822,0.7742492903\O,3.85247782 96,2.397406752,-0.0905390053\O,3.2564394023,-1.9887491812,1.9630308753 \S,4.6530221072,1.2005993301,0.037842939\S,4.3256899688,-1.3156357432, 1.2560525422\O,6.0425133253,1.290350955,0.4373182538\O,5.6756844189,-1 .3430001938,1.7788343253\F,4.7303813691,0.6064479047,-1.4996078264\F,4 .4435930192,-2.1507508123,-0.1653005714\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-1931.6240593\RMSD=3.279e-10\RMSF=4.640e-06\Dipole=-7.8027945 ,-0.8632088,-1.2856536\Quadrupole=7.258768,-7.1031505,-0.1556175,3.882 8062,2.9623137,6.0275799\PG=C01 [X(C6H16F2N1O4P1S2)]\\@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 21 hours 9 minutes 57.6 seconds. File lengths (MBytes): RWF= 265 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 16 03:38:39 2018.