Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82903/Gau-15884.inp" -scrdir="/home/scan-user-1/run/82903/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15885. 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-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5744734.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.00279 1.18028 2.86451 C 2.86833 2.41817 1.00601 C 3.74004 3.58504 1.59522 C 1.90726 -1.11878 1.07681 C 5.72948 3.13783 0.0064 C 6.08326 4.66376 1.89851 C 5.28757 3.41216 1.45269 C 2.68354 1.11937 1.83328 C 3.19592 -0.27235 1.3478 C 1.29798 -1.80845 2.28382 C 2.33262 -2.69916 2.9505 C 3.53746 -1.90448 3.48045 C 4.20084 -0.99568 2.37182 C 5.40556 -0.16141 2.96124 C 5.80979 1.05842 2.19377 C 5.40229 2.3055 2.48771 C 4.57172 2.71844 3.69893 C 3.55283 3.7058 3.11743 H 4.70171 -1.72487 1.7122 C 3.85884 -0.21758 -0.053 S 2.99222 -1.01362 5.01571 C 4.06184 -1.85315 6.21079 C 4.26291 -3.27787 5.75073 S 4.77942 -3.19182 4.02324 H 3.15482 2.20225 -0.02161 H 1.84521 2.81175 0.9081 H 3.42448 4.51442 1.10415 H 2.12814 -1.90671 0.34292 H 1.13752 -0.48966 0.60899 H 6.80752 2.94452 -0.04529 H 5.51952 4.006 -0.62973 H 5.23261 2.28964 -0.45732 H 7.1613 4.49566 1.78509 H 5.92616 4.94658 2.94334 H 5.8138 5.53096 1.2845 H 0.87739 -1.08256 2.98542 H 0.45649 -2.42798 1.95014 H 1.84364 -3.27671 3.74694 H 2.66565 -3.43733 2.20647 H 5.23324 0.11288 4.00343 H 6.28838 -0.81395 3.00358 H 6.35569 0.86679 1.27385 H 5.203 3.21308 4.44503 H 4.06556 1.89067 4.19559 H 2.52936 3.50633 3.44783 H 3.77946 4.72423 3.45535 H 3.18574 0.21079 -0.8044 H 4.11883 -1.22348 -0.40651 H 4.78146 0.35001 -0.07146 H 5.01374 -1.31472 6.27956 H 3.59651 -1.82602 7.2007 H 5.03504 -3.77626 6.34431 H 3.34398 -3.86815 5.83316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2372 estimate D2E/DX2 ! ! R2 R(2,3) 1.5712 estimate D2E/DX2 ! ! R3 R(2,8) 1.5509 estimate D2E/DX2 ! ! R4 R(2,25) 1.0884 estimate D2E/DX2 ! ! R5 R(2,26) 1.1006 estimate D2E/DX2 ! ! R6 R(3,7) 1.5637 estimate D2E/DX2 ! ! R7 R(3,18) 1.5384 estimate D2E/DX2 ! ! R8 R(3,27) 1.0975 estimate D2E/DX2 ! ! R9 R(4,9) 1.5654 estimate D2E/DX2 ! ! R10 R(4,10) 1.5178 estimate D2E/DX2 ! ! R11 R(4,28) 1.0992 estimate D2E/DX2 ! ! R12 R(4,29) 1.0987 estimate D2E/DX2 ! ! R13 R(5,7) 1.537 estimate D2E/DX2 ! ! R14 R(5,30) 1.0965 estimate D2E/DX2 ! ! R15 R(5,31) 1.0966 estimate D2E/DX2 ! ! R16 R(5,32) 1.0869 estimate D2E/DX2 ! ! R17 R(6,7) 1.5487 estimate D2E/DX2 ! ! R18 R(6,33) 1.0969 estimate D2E/DX2 ! ! R19 R(6,34) 1.0938 estimate D2E/DX2 ! ! R20 R(6,35) 1.0962 estimate D2E/DX2 ! ! R21 R(7,16) 1.5196 estimate D2E/DX2 ! ! R22 R(8,9) 1.5605 estimate D2E/DX2 ! ! R23 R(9,13) 1.6068 estimate D2E/DX2 ! ! R24 R(9,20) 1.5507 estimate D2E/DX2 ! ! R25 R(10,11) 1.5193 estimate D2E/DX2 ! ! R26 R(10,36) 1.0936 estimate D2E/DX2 ! ! R27 R(10,37) 1.0969 estimate D2E/DX2 ! ! R28 R(11,12) 1.5375 estimate D2E/DX2 ! ! R29 R(11,38) 1.0986 estimate D2E/DX2 ! ! R30 R(11,39) 1.0997 estimate D2E/DX2 ! ! R31 R(12,13) 1.5796 estimate D2E/DX2 ! ! R32 R(12,21) 1.8569 estimate D2E/DX2 ! ! R33 R(12,24) 1.8693 estimate D2E/DX2 ! ! R34 R(13,14) 1.5795 estimate D2E/DX2 ! ! R35 R(13,19) 1.1035 estimate D2E/DX2 ! ! R36 R(14,15) 1.4968 estimate D2E/DX2 ! ! R37 R(14,40) 1.0914 estimate D2E/DX2 ! ! R38 R(14,41) 1.0986 estimate D2E/DX2 ! ! R39 R(15,16) 1.3445 estimate D2E/DX2 ! ! R40 R(15,42) 1.0867 estimate D2E/DX2 ! ! R41 R(16,17) 1.5256 estimate D2E/DX2 ! ! R42 R(17,18) 1.5333 estimate D2E/DX2 ! ! R43 R(17,43) 1.0954 estimate D2E/DX2 ! ! R44 R(17,44) 1.09 estimate D2E/DX2 ! ! R45 R(18,45) 1.0938 estimate D2E/DX2 ! ! R46 R(18,46) 1.0967 estimate D2E/DX2 ! ! R47 R(20,47) 1.096 estimate D2E/DX2 ! ! R48 R(20,48) 1.0975 estimate D2E/DX2 ! ! R49 R(20,49) 1.0834 estimate D2E/DX2 ! ! R50 R(21,22) 1.8103 estimate D2E/DX2 ! ! R51 R(22,23) 1.5106 estimate D2E/DX2 ! ! R52 R(22,50) 1.0958 estimate D2E/DX2 ! ! R53 R(22,51) 1.0942 estimate D2E/DX2 ! ! R54 R(23,24) 1.8051 estimate D2E/DX2 ! ! R55 R(23,52) 1.094 estimate D2E/DX2 ! ! R56 R(23,53) 1.0953 estimate D2E/DX2 ! ! A1 A(3,2,8) 119.2096 estimate D2E/DX2 ! ! A2 A(3,2,25) 110.8149 estimate D2E/DX2 ! ! A3 A(3,2,26) 106.4715 estimate D2E/DX2 ! ! A4 A(8,2,25) 111.6435 estimate D2E/DX2 ! ! A5 A(8,2,26) 103.6604 estimate D2E/DX2 ! ! A6 A(25,2,26) 103.3935 estimate D2E/DX2 ! ! A7 A(2,3,7) 115.6449 estimate D2E/DX2 ! ! A8 A(2,3,18) 111.2131 estimate D2E/DX2 ! ! A9 A(2,3,27) 107.553 estimate D2E/DX2 ! ! A10 A(7,3,18) 102.6681 estimate D2E/DX2 ! ! A11 A(7,3,27) 109.7187 estimate D2E/DX2 ! ! A12 A(18,3,27) 109.9544 estimate D2E/DX2 ! ! A13 A(9,4,10) 116.0068 estimate D2E/DX2 ! ! A14 A(9,4,28) 109.74 estimate D2E/DX2 ! ! A15 A(9,4,29) 109.9274 estimate D2E/DX2 ! ! A16 A(10,4,28) 106.6125 estimate D2E/DX2 ! ! A17 A(10,4,29) 108.5151 estimate D2E/DX2 ! ! A18 A(28,4,29) 105.483 estimate D2E/DX2 ! ! A19 A(7,5,30) 111.0093 estimate D2E/DX2 ! ! A20 A(7,5,31) 110.4579 estimate D2E/DX2 ! ! A21 A(7,5,32) 114.1622 estimate D2E/DX2 ! ! A22 A(30,5,31) 107.487 estimate D2E/DX2 ! ! A23 A(30,5,32) 106.964 estimate D2E/DX2 ! ! A24 A(31,5,32) 106.4277 estimate D2E/DX2 ! ! A25 A(7,6,33) 110.5681 estimate D2E/DX2 ! ! A26 A(7,6,34) 114.2154 estimate D2E/DX2 ! ! A27 A(7,6,35) 110.5978 estimate D2E/DX2 ! ! A28 A(33,6,34) 106.2333 estimate D2E/DX2 ! ! A29 A(33,6,35) 107.7517 estimate D2E/DX2 ! ! A30 A(34,6,35) 107.1695 estimate D2E/DX2 ! ! A31 A(3,7,5) 112.9581 estimate D2E/DX2 ! ! A32 A(3,7,6) 113.1347 estimate D2E/DX2 ! ! A33 A(3,7,16) 95.3447 estimate D2E/DX2 ! ! A34 A(5,7,6) 105.5103 estimate D2E/DX2 ! ! A35 A(5,7,16) 119.2908 estimate D2E/DX2 ! ! A36 A(6,7,16) 110.714 estimate D2E/DX2 ! ! A37 A(1,8,2) 117.9658 estimate D2E/DX2 ! ! A38 A(1,8,9) 118.9408 estimate D2E/DX2 ! ! A39 A(2,8,9) 122.806 estimate D2E/DX2 ! ! A40 A(4,9,8) 105.4138 estimate D2E/DX2 ! ! A41 A(4,9,13) 112.4435 estimate D2E/DX2 ! ! A42 A(4,9,20) 102.3943 estimate D2E/DX2 ! ! A43 A(8,9,13) 114.1154 estimate D2E/DX2 ! ! A44 A(8,9,20) 112.9483 estimate D2E/DX2 ! ! A45 A(13,9,20) 108.9195 estimate D2E/DX2 ! ! A46 A(4,10,11) 109.9972 estimate D2E/DX2 ! ! A47 A(4,10,36) 111.2813 estimate D2E/DX2 ! ! A48 A(4,10,37) 108.8243 estimate D2E/DX2 ! ! A49 A(11,10,36) 111.6855 estimate D2E/DX2 ! ! A50 A(11,10,37) 108.9523 estimate D2E/DX2 ! ! A51 A(36,10,37) 105.9617 estimate D2E/DX2 ! ! A52 A(10,11,12) 112.4498 estimate D2E/DX2 ! ! A53 A(10,11,38) 108.8569 estimate D2E/DX2 ! ! A54 A(10,11,39) 107.6297 estimate D2E/DX2 ! ! A55 A(12,11,38) 111.7537 estimate D2E/DX2 ! ! A56 A(12,11,39) 110.0488 estimate D2E/DX2 ! ! A57 A(38,11,39) 105.8062 estimate D2E/DX2 ! ! A58 A(11,12,13) 112.6163 estimate D2E/DX2 ! ! A59 A(11,12,21) 107.6289 estimate D2E/DX2 ! ! A60 A(11,12,24) 105.3535 estimate D2E/DX2 ! ! A61 A(13,12,21) 115.3143 estimate D2E/DX2 ! ! A62 A(13,12,24) 108.7229 estimate D2E/DX2 ! ! A63 A(21,12,24) 106.5835 estimate D2E/DX2 ! ! A64 A(9,13,12) 116.3369 estimate D2E/DX2 ! ! A65 A(9,13,14) 118.4952 estimate D2E/DX2 ! ! A66 A(9,13,19) 101.5603 estimate D2E/DX2 ! ! A67 A(12,13,14) 111.2419 estimate D2E/DX2 ! ! A68 A(12,13,19) 103.2955 estimate D2E/DX2 ! ! A69 A(14,13,19) 103.0557 estimate D2E/DX2 ! ! A70 A(13,14,15) 116.4297 estimate D2E/DX2 ! ! A71 A(13,14,40) 111.6339 estimate D2E/DX2 ! ! A72 A(13,14,41) 108.2741 estimate D2E/DX2 ! ! A73 A(15,14,40) 109.1145 estimate D2E/DX2 ! ! A74 A(15,14,41) 106.6666 estimate D2E/DX2 ! ! A75 A(40,14,41) 103.8484 estimate D2E/DX2 ! ! A76 A(14,15,16) 124.1916 estimate D2E/DX2 ! ! A77 A(14,15,42) 115.2135 estimate D2E/DX2 ! ! A78 A(16,15,42) 120.0581 estimate D2E/DX2 ! ! A79 A(7,16,15) 123.3308 estimate D2E/DX2 ! ! A80 A(7,16,17) 107.6104 estimate D2E/DX2 ! ! A81 A(15,16,17) 126.132 estimate D2E/DX2 ! ! A82 A(16,17,18) 103.5898 estimate D2E/DX2 ! ! A83 A(16,17,43) 110.4413 estimate D2E/DX2 ! ! A84 A(16,17,44) 114.1432 estimate D2E/DX2 ! ! A85 A(18,17,43) 110.5171 estimate D2E/DX2 ! ! A86 A(18,17,44) 110.6861 estimate D2E/DX2 ! ! A87 A(43,17,44) 107.4694 estimate D2E/DX2 ! ! A88 A(3,18,17) 104.1128 estimate D2E/DX2 ! ! A89 A(3,18,45) 113.4797 estimate D2E/DX2 ! ! A90 A(3,18,46) 110.6479 estimate D2E/DX2 ! ! A91 A(17,18,45) 112.9402 estimate D2E/DX2 ! ! A92 A(17,18,46) 110.1087 estimate D2E/DX2 ! ! A93 A(45,18,46) 105.6423 estimate D2E/DX2 ! ! A94 A(9,20,47) 111.7512 estimate D2E/DX2 ! ! A95 A(9,20,48) 111.0929 estimate D2E/DX2 ! ! A96 A(9,20,49) 113.4503 estimate D2E/DX2 ! ! A97 A(47,20,48) 106.4335 estimate D2E/DX2 ! ! A98 A(47,20,49) 107.8524 estimate D2E/DX2 ! ! A99 A(48,20,49) 105.8406 estimate D2E/DX2 ! ! A100 A(12,21,22) 98.6173 estimate D2E/DX2 ! ! A101 A(21,22,23) 108.3598 estimate D2E/DX2 ! ! A102 A(21,22,50) 109.0765 estimate D2E/DX2 ! ! A103 A(21,22,51) 109.541 estimate D2E/DX2 ! ! A104 A(23,22,50) 111.5254 estimate D2E/DX2 ! ! A105 A(23,22,51) 110.8259 estimate D2E/DX2 ! ! A106 A(50,22,51) 107.4863 estimate D2E/DX2 ! ! A107 A(22,23,24) 106.5341 estimate D2E/DX2 ! ! A108 A(22,23,52) 110.9992 estimate D2E/DX2 ! ! A109 A(22,23,53) 111.9436 estimate D2E/DX2 ! ! A110 A(24,23,52) 109.816 estimate D2E/DX2 ! ! A111 A(24,23,53) 109.7416 estimate D2E/DX2 ! ! A112 A(52,23,53) 107.8053 estimate D2E/DX2 ! ! A113 A(12,24,23) 96.927 estimate D2E/DX2 ! ! D1 D(8,2,3,7) 79.9544 estimate D2E/DX2 ! ! D2 D(8,2,3,18) -36.6153 estimate D2E/DX2 ! ! D3 D(8,2,3,27) -157.0615 estimate D2E/DX2 ! ! D4 D(25,2,3,7) -51.6985 estimate D2E/DX2 ! ! D5 D(25,2,3,18) -168.2682 estimate D2E/DX2 ! ! D6 D(25,2,3,27) 71.2856 estimate D2E/DX2 ! ! D7 D(26,2,3,7) -163.4647 estimate D2E/DX2 ! ! D8 D(26,2,3,18) 79.9656 estimate D2E/DX2 ! ! D9 D(26,2,3,27) -40.4806 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 69.2829 estimate D2E/DX2 ! ! D11 D(3,2,8,9) -116.9463 estimate D2E/DX2 ! ! D12 D(25,2,8,1) -159.4284 estimate D2E/DX2 ! ! D13 D(25,2,8,9) 14.3424 estimate D2E/DX2 ! ! D14 D(26,2,8,1) -48.7634 estimate D2E/DX2 ! ! D15 D(26,2,8,9) 125.0074 estimate D2E/DX2 ! ! D16 D(2,3,7,5) 53.4158 estimate D2E/DX2 ! ! D17 D(2,3,7,6) 173.2044 estimate D2E/DX2 ! ! D18 D(2,3,7,16) -71.5635 estimate D2E/DX2 ! ! D19 D(18,3,7,5) 174.7012 estimate D2E/DX2 ! ! D20 D(18,3,7,6) -65.5102 estimate D2E/DX2 ! ! D21 D(18,3,7,16) 49.7219 estimate D2E/DX2 ! ! D22 D(27,3,7,5) -68.4178 estimate D2E/DX2 ! ! D23 D(27,3,7,6) 51.3709 estimate D2E/DX2 ! ! D24 D(27,3,7,16) 166.603 estimate D2E/DX2 ! ! D25 D(2,3,18,17) 86.4762 estimate D2E/DX2 ! ! D26 D(2,3,18,45) -36.7124 estimate D2E/DX2 ! ! D27 D(2,3,18,46) -155.2569 estimate D2E/DX2 ! ! D28 D(7,3,18,17) -37.7925 estimate D2E/DX2 ! ! D29 D(7,3,18,45) -160.9812 estimate D2E/DX2 ! ! D30 D(7,3,18,46) 80.4743 estimate D2E/DX2 ! ! D31 D(27,3,18,17) -154.5053 estimate D2E/DX2 ! ! D32 D(27,3,18,45) 82.3061 estimate D2E/DX2 ! ! D33 D(27,3,18,46) -36.2384 estimate D2E/DX2 ! ! D34 D(10,4,9,8) -84.0038 estimate D2E/DX2 ! ! D35 D(10,4,9,13) 40.9163 estimate D2E/DX2 ! ! D36 D(10,4,9,20) 157.6571 estimate D2E/DX2 ! ! D37 D(28,4,9,8) 155.1296 estimate D2E/DX2 ! ! D38 D(28,4,9,13) -79.9502 estimate D2E/DX2 ! ! D39 D(28,4,9,20) 36.7906 estimate D2E/DX2 ! ! D40 D(29,4,9,8) 39.5494 estimate D2E/DX2 ! ! D41 D(29,4,9,13) 164.4695 estimate D2E/DX2 ! ! D42 D(29,4,9,20) -78.7897 estimate D2E/DX2 ! ! D43 D(9,4,10,11) -56.2252 estimate D2E/DX2 ! ! D44 D(9,4,10,36) 68.0898 estimate D2E/DX2 ! ! D45 D(9,4,10,37) -175.5138 estimate D2E/DX2 ! ! D46 D(28,4,10,11) 66.3043 estimate D2E/DX2 ! ! D47 D(28,4,10,36) -169.3807 estimate D2E/DX2 ! ! D48 D(28,4,10,37) -52.9843 estimate D2E/DX2 ! ! D49 D(29,4,10,11) 179.4893 estimate D2E/DX2 ! ! D50 D(29,4,10,36) -56.1957 estimate D2E/DX2 ! ! D51 D(29,4,10,37) 60.2007 estimate D2E/DX2 ! ! D52 D(30,5,7,3) -175.5665 estimate D2E/DX2 ! ! D53 D(30,5,7,6) 60.3514 estimate D2E/DX2 ! ! D54 D(30,5,7,16) -64.8575 estimate D2E/DX2 ! ! D55 D(31,5,7,3) 65.3013 estimate D2E/DX2 ! ! D56 D(31,5,7,6) -58.7807 estimate D2E/DX2 ! ! D57 D(31,5,7,16) 176.0103 estimate D2E/DX2 ! ! D58 D(32,5,7,3) -54.5787 estimate D2E/DX2 ! ! D59 D(32,5,7,6) -178.6608 estimate D2E/DX2 ! ! D60 D(32,5,7,16) 56.1302 estimate D2E/DX2 ! ! D61 D(33,6,7,3) 179.775 estimate D2E/DX2 ! ! D62 D(33,6,7,5) -56.2542 estimate D2E/DX2 ! ! D63 D(33,6,7,16) 74.1192 estimate D2E/DX2 ! ! D64 D(34,6,7,3) 60.0293 estimate D2E/DX2 ! ! D65 D(34,6,7,5) -175.9998 estimate D2E/DX2 ! ! D66 D(34,6,7,16) -45.6265 estimate D2E/DX2 ! ! D67 D(35,6,7,3) -60.9556 estimate D2E/DX2 ! ! D68 D(35,6,7,5) 63.0153 estimate D2E/DX2 ! ! D69 D(35,6,7,16) -166.6114 estimate D2E/DX2 ! ! D70 D(3,7,16,15) 116.5056 estimate D2E/DX2 ! ! D71 D(3,7,16,17) -45.1497 estimate D2E/DX2 ! ! D72 D(5,7,16,15) -3.6051 estimate D2E/DX2 ! ! D73 D(5,7,16,17) -165.2604 estimate D2E/DX2 ! ! D74 D(6,7,16,15) -126.284 estimate D2E/DX2 ! ! D75 D(6,7,16,17) 72.0607 estimate D2E/DX2 ! ! D76 D(1,8,9,4) 60.8706 estimate D2E/DX2 ! ! D77 D(1,8,9,13) -62.9987 estimate D2E/DX2 ! ! D78 D(1,8,9,20) 171.8798 estimate D2E/DX2 ! ! D79 D(2,8,9,4) -112.8422 estimate D2E/DX2 ! ! D80 D(2,8,9,13) 123.2884 estimate D2E/DX2 ! ! D81 D(2,8,9,20) -1.833 estimate D2E/DX2 ! ! D82 D(4,9,13,12) -31.7068 estimate D2E/DX2 ! ! D83 D(4,9,13,14) -168.486 estimate D2E/DX2 ! ! D84 D(4,9,13,19) 79.5888 estimate D2E/DX2 ! ! D85 D(8,9,13,12) 88.2913 estimate D2E/DX2 ! ! D86 D(8,9,13,14) -48.4879 estimate D2E/DX2 ! ! D87 D(8,9,13,19) -160.4131 estimate D2E/DX2 ! ! D88 D(20,9,13,12) -144.479 estimate D2E/DX2 ! ! D89 D(20,9,13,14) 78.7418 estimate D2E/DX2 ! ! D90 D(20,9,13,19) -33.1834 estimate D2E/DX2 ! ! D91 D(4,9,20,47) 57.1212 estimate D2E/DX2 ! ! D92 D(4,9,20,48) -61.5877 estimate D2E/DX2 ! ! D93 D(4,9,20,49) 179.3196 estimate D2E/DX2 ! ! D94 D(8,9,20,47) -55.7443 estimate D2E/DX2 ! ! D95 D(8,9,20,48) -174.4532 estimate D2E/DX2 ! ! D96 D(8,9,20,49) 66.4542 estimate D2E/DX2 ! ! D97 D(13,9,20,47) 176.3651 estimate D2E/DX2 ! ! D98 D(13,9,20,48) 57.6562 estimate D2E/DX2 ! ! D99 D(13,9,20,49) -61.4365 estimate D2E/DX2 ! ! D100 D(4,10,11,12) 62.1364 estimate D2E/DX2 ! ! D101 D(4,10,11,38) -173.4704 estimate D2E/DX2 ! ! D102 D(4,10,11,39) -59.2307 estimate D2E/DX2 ! ! D103 D(36,10,11,12) -61.9446 estimate D2E/DX2 ! ! D104 D(36,10,11,38) 62.4487 estimate D2E/DX2 ! ! D105 D(36,10,11,39) 176.6884 estimate D2E/DX2 ! ! D106 D(37,10,11,12) -178.6533 estimate D2E/DX2 ! ! D107 D(37,10,11,38) -54.26 estimate D2E/DX2 ! ! D108 D(37,10,11,39) 59.9797 estimate D2E/DX2 ! ! D109 D(10,11,12,13) -53.6117 estimate D2E/DX2 ! ! D110 D(10,11,12,21) 74.5884 estimate D2E/DX2 ! ! D111 D(10,11,12,24) -171.9701 estimate D2E/DX2 ! ! D112 D(38,11,12,13) -176.3906 estimate D2E/DX2 ! ! D113 D(38,11,12,21) -48.1905 estimate D2E/DX2 ! ! D114 D(38,11,12,24) 65.2509 estimate D2E/DX2 ! ! D115 D(39,11,12,13) 66.3636 estimate D2E/DX2 ! ! D116 D(39,11,12,21) -165.4363 estimate D2E/DX2 ! ! D117 D(39,11,12,24) -51.9949 estimate D2E/DX2 ! ! D118 D(11,12,13,9) 38.471 estimate D2E/DX2 ! ! D119 D(11,12,13,14) 178.2511 estimate D2E/DX2 ! ! D120 D(11,12,13,19) -71.8175 estimate D2E/DX2 ! ! D121 D(21,12,13,9) -85.5834 estimate D2E/DX2 ! ! D122 D(21,12,13,14) 54.1967 estimate D2E/DX2 ! ! D123 D(21,12,13,19) 164.1282 estimate D2E/DX2 ! ! D124 D(24,12,13,9) 154.8336 estimate D2E/DX2 ! ! D125 D(24,12,13,14) -65.3863 estimate D2E/DX2 ! ! D126 D(24,12,13,19) 44.5452 estimate D2E/DX2 ! ! D127 D(11,12,21,22) 115.4877 estimate D2E/DX2 ! ! D128 D(13,12,21,22) -117.88 estimate D2E/DX2 ! ! D129 D(24,12,21,22) 2.8744 estimate D2E/DX2 ! ! D130 D(11,12,24,23) -92.9377 estimate D2E/DX2 ! ! D131 D(13,12,24,23) 146.1228 estimate D2E/DX2 ! ! D132 D(21,12,24,23) 21.233 estimate D2E/DX2 ! ! D133 D(9,13,14,15) -20.5124 estimate D2E/DX2 ! ! D134 D(9,13,14,40) 105.6818 estimate D2E/DX2 ! ! D135 D(9,13,14,41) -140.6064 estimate D2E/DX2 ! ! D136 D(12,13,14,15) -159.3294 estimate D2E/DX2 ! ! D137 D(12,13,14,40) -33.1352 estimate D2E/DX2 ! ! D138 D(12,13,14,41) 80.5766 estimate D2E/DX2 ! ! D139 D(19,13,14,15) 90.585 estimate D2E/DX2 ! ! D140 D(19,13,14,40) -143.2209 estimate D2E/DX2 ! ! D141 D(19,13,14,41) -29.5091 estimate D2E/DX2 ! ! D142 D(13,14,15,16) 96.9948 estimate D2E/DX2 ! ! D143 D(13,14,15,42) -74.5742 estimate D2E/DX2 ! ! D144 D(40,14,15,16) -30.4494 estimate D2E/DX2 ! ! D145 D(40,14,15,42) 157.9815 estimate D2E/DX2 ! ! D146 D(41,14,15,16) -142.053 estimate D2E/DX2 ! ! D147 D(41,14,15,42) 46.378 estimate D2E/DX2 ! ! D148 D(14,15,16,7) -152.6009 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 5.5957 estimate D2E/DX2 ! ! D150 D(42,15,16,7) 18.5832 estimate D2E/DX2 ! ! D151 D(42,15,16,17) 176.7798 estimate D2E/DX2 ! ! D152 D(7,16,17,18) 23.6705 estimate D2E/DX2 ! ! D153 D(7,16,17,43) -94.6832 estimate D2E/DX2 ! ! D154 D(7,16,17,44) 144.109 estimate D2E/DX2 ! ! D155 D(15,16,17,18) -137.3284 estimate D2E/DX2 ! ! D156 D(15,16,17,43) 104.3179 estimate D2E/DX2 ! ! D157 D(15,16,17,44) -16.8899 estimate D2E/DX2 ! ! D158 D(16,17,18,3) 9.2683 estimate D2E/DX2 ! ! D159 D(16,17,18,45) 132.8083 estimate D2E/DX2 ! ! D160 D(16,17,18,46) -109.3682 estimate D2E/DX2 ! ! D161 D(43,17,18,3) 127.5695 estimate D2E/DX2 ! ! D162 D(43,17,18,45) -108.8905 estimate D2E/DX2 ! ! D163 D(43,17,18,46) 8.9331 estimate D2E/DX2 ! ! D164 D(44,17,18,3) -113.4887 estimate D2E/DX2 ! ! D165 D(44,17,18,45) 10.0513 estimate D2E/DX2 ! ! D166 D(44,17,18,46) 127.8749 estimate D2E/DX2 ! ! D167 D(12,21,22,23) -32.5962 estimate D2E/DX2 ! ! D168 D(12,21,22,50) 88.9931 estimate D2E/DX2 ! ! D169 D(12,21,22,51) -153.6126 estimate D2E/DX2 ! ! D170 D(21,22,23,24) 50.8485 estimate D2E/DX2 ! ! D171 D(21,22,23,52) 170.3686 estimate D2E/DX2 ! ! D172 D(21,22,23,53) -69.1164 estimate D2E/DX2 ! ! D173 D(50,22,23,24) -69.2229 estimate D2E/DX2 ! ! D174 D(50,22,23,52) 50.2973 estimate D2E/DX2 ! ! D175 D(50,22,23,53) 170.8123 estimate D2E/DX2 ! ! D176 D(51,22,23,24) 171.0667 estimate D2E/DX2 ! ! D177 D(51,22,23,52) -69.4132 estimate D2E/DX2 ! ! D178 D(51,22,23,53) 51.1018 estimate D2E/DX2 ! ! D179 D(22,23,24,12) -44.0623 estimate D2E/DX2 ! ! D180 D(52,23,24,12) -164.3479 estimate D2E/DX2 ! ! D181 D(53,23,24,12) 77.3161 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.425407 0.812124 -1.906406 2 6 0 -2.476875 1.413552 -0.826907 3 6 0 -3.418654 0.157711 -0.894366 4 6 0 0.860103 2.797943 -0.205035 5 6 0 -4.073476 0.294693 1.602564 6 6 0 -4.678596 -1.735889 0.359877 7 6 0 -3.614631 -0.614278 0.451248 8 6 0 -0.939699 1.209145 -0.853579 9 6 0 -0.012098 1.614979 0.333840 10 6 0 2.100141 2.407519 -0.988370 11 6 0 2.980851 1.498557 -0.147868 12 6 0 2.280884 0.180315 0.221303 13 6 0 0.879119 0.409664 0.912319 14 6 0 0.169626 -0.963647 1.236985 15 6 0 -1.312924 -0.916546 1.437544 16 6 0 -2.214131 -1.203162 0.481855 17 6 0 -1.906225 -1.734491 -0.914678 18 6 0 -2.838866 -0.923675 -1.822377 19 1 0 1.148390 0.793414 1.911276 20 6 0 -0.783613 2.276829 1.504917 21 16 0 2.251814 -0.885824 -1.298712 22 6 0 3.307001 -2.232067 -0.705986 23 6 0 4.332572 -1.651871 0.239258 24 16 0 3.420748 -0.660615 1.441089 25 1 0 -2.779206 2.080936 -0.021988 26 1 0 -2.676562 2.002490 -1.734950 27 1 0 -4.392119 0.493996 -1.273514 28 1 0 1.201598 3.419867 0.634494 29 1 0 0.246604 3.460855 -0.830586 30 1 0 -4.125168 -0.261647 2.545975 31 1 0 -5.074562 0.693831 1.400128 32 1 0 -3.429512 1.153040 1.775456 33 1 0 -4.779013 -2.251210 1.323024 34 1 0 -4.452126 -2.509983 -0.378924 35 1 0 -5.658286 -1.317925 0.100710 36 1 0 1.836830 1.944595 -1.943579 37 1 0 2.661667 3.316129 -1.238132 38 1 0 3.923567 1.322767 -0.683934 39 1 0 3.253140 2.049153 0.764319 40 1 0 0.405341 -1.724557 0.490966 41 1 0 0.600627 -1.363067 2.165249 42 1 0 -1.638872 -0.492185 2.383407 43 1 0 -2.141621 -2.802387 -0.978193 44 1 0 -0.867387 -1.609683 -1.220146 45 1 0 -2.330634 -0.516852 -2.701376 46 1 0 -3.636982 -1.566287 -2.213288 47 1 0 -1.358973 3.147953 1.171344 48 1 0 -0.093763 2.637986 2.278269 49 1 0 -1.465072 1.601689 2.008433 50 1 0 2.683233 -2.984218 -0.210070 51 1 0 3.793406 -2.717756 -1.557283 52 1 0 4.883861 -2.444314 0.754069 53 1 0 5.060800 -1.022279 -0.283194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4247300 0.1698829 0.1559497 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2551.0907375560 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2551.0103394138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.57D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26160627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2413 1720. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2947 2863. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.87299623 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0067 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87226 -88.86818 -19.13736 -10.27772 -10.25420 Alpha occ. eigenvalues -- -10.22006 -10.21673 -10.21457 -10.21360 -10.19690 Alpha occ. eigenvalues -- -10.19389 -10.18935 -10.18384 -10.18280 -10.18254 Alpha occ. eigenvalues -- -10.18019 -10.17571 -10.17400 -10.17183 -10.17172 Alpha occ. eigenvalues -- -10.17118 -10.17112 -10.16854 -7.93414 -7.92931 Alpha occ. eigenvalues -- -5.89920 -5.89576 -5.89449 -5.89086 -5.88856 Alpha occ. eigenvalues -- -5.88380 -1.02958 -0.86669 -0.85889 -0.82743 Alpha occ. eigenvalues -- -0.78502 -0.77916 -0.75853 -0.75247 -0.73208 Alpha occ. eigenvalues -- -0.72620 -0.69882 -0.67553 -0.66814 -0.65487 Alpha occ. eigenvalues -- -0.64571 -0.61476 -0.59438 -0.58700 -0.58166 Alpha occ. eigenvalues -- -0.55087 -0.53251 -0.50081 -0.49476 -0.47936 Alpha occ. eigenvalues -- -0.47340 -0.47059 -0.46735 -0.45978 -0.45308 Alpha occ. eigenvalues -- -0.44666 -0.43800 -0.43260 -0.42764 -0.41787 Alpha occ. eigenvalues -- -0.41227 -0.40583 -0.39794 -0.39158 -0.38966 Alpha occ. eigenvalues -- -0.38414 -0.38338 -0.37467 -0.37355 -0.36785 Alpha occ. eigenvalues -- -0.36244 -0.35565 -0.35234 -0.35055 -0.34575 Alpha occ. eigenvalues -- -0.34038 -0.33350 -0.32786 -0.32524 -0.31825 Alpha occ. eigenvalues -- -0.31674 -0.31064 -0.30391 -0.30059 -0.28884 Alpha occ. eigenvalues -- -0.28701 -0.23824 -0.23274 -0.22246 -0.21936 Alpha virt. eigenvalues -- -0.02387 0.00598 0.01835 0.04845 0.07212 Alpha virt. eigenvalues -- 0.07923 0.08055 0.09545 0.10019 0.10697 Alpha virt. eigenvalues -- 0.11633 0.11679 0.12196 0.12557 0.12984 Alpha virt. eigenvalues -- 0.13423 0.13857 0.14341 0.14702 0.15334 Alpha virt. eigenvalues -- 0.16104 0.16427 0.16743 0.17179 0.17649 Alpha virt. eigenvalues -- 0.17674 0.18383 0.18545 0.19258 0.19666 Alpha virt. eigenvalues -- 0.19874 0.20134 0.20830 0.21320 0.21519 Alpha virt. eigenvalues -- 0.22028 0.22315 0.22721 0.23057 0.23309 Alpha virt. eigenvalues -- 0.24083 0.24358 0.24517 0.25308 0.26403 Alpha virt. eigenvalues -- 0.26646 0.27365 0.27943 0.28953 0.29469 Alpha virt. eigenvalues -- 0.30329 0.31766 0.32770 0.32991 0.34120 Alpha virt. eigenvalues -- 0.35532 0.36521 0.37677 0.39223 0.40130 Alpha virt. eigenvalues -- 0.40574 0.41771 0.42804 0.45324 0.45843 Alpha virt. eigenvalues -- 0.47034 0.48033 0.49556 0.49979 0.51131 Alpha virt. eigenvalues -- 0.51502 0.51848 0.52384 0.54302 0.55244 Alpha virt. eigenvalues -- 0.55758 0.56429 0.57498 0.57629 0.57896 Alpha virt. eigenvalues -- 0.58743 0.59491 0.60106 0.60555 0.61429 Alpha virt. eigenvalues -- 0.62314 0.62934 0.64322 0.64600 0.64793 Alpha virt. eigenvalues -- 0.65853 0.66129 0.67151 0.67817 0.68130 Alpha virt. eigenvalues -- 0.68663 0.69819 0.70573 0.71429 0.72639 Alpha virt. eigenvalues -- 0.72787 0.73350 0.74217 0.74546 0.74779 Alpha virt. eigenvalues -- 0.76452 0.77618 0.78858 0.79202 0.80338 Alpha virt. eigenvalues -- 0.81017 0.82143 0.82395 0.82981 0.83152 Alpha virt. eigenvalues -- 0.83384 0.84264 0.84862 0.85218 0.85879 Alpha virt. eigenvalues -- 0.86217 0.86652 0.87113 0.87152 0.88123 Alpha virt. eigenvalues -- 0.88528 0.88801 0.89000 0.89603 0.90161 Alpha virt. eigenvalues -- 0.90552 0.90816 0.90908 0.91698 0.92634 Alpha virt. eigenvalues -- 0.92910 0.93424 0.93581 0.94215 0.94575 Alpha virt. eigenvalues -- 0.95330 0.95889 0.96289 0.96470 0.97601 Alpha virt. eigenvalues -- 0.97885 0.99045 0.99357 0.99709 1.00301 Alpha virt. eigenvalues -- 1.01111 1.01819 1.02082 1.03423 1.05126 Alpha virt. eigenvalues -- 1.06600 1.06946 1.08018 1.08752 1.10060 Alpha virt. eigenvalues -- 1.10607 1.11915 1.12868 1.14678 1.16407 Alpha virt. eigenvalues -- 1.17100 1.17917 1.19676 1.22488 1.23996 Alpha virt. eigenvalues -- 1.25546 1.26016 1.28313 1.29893 1.32797 Alpha virt. eigenvalues -- 1.34858 1.36605 1.38257 1.40652 1.41392 Alpha virt. eigenvalues -- 1.41935 1.43871 1.44628 1.45509 1.47409 Alpha virt. eigenvalues -- 1.48050 1.49860 1.50665 1.51191 1.52929 Alpha virt. eigenvalues -- 1.54557 1.55868 1.56468 1.59251 1.60990 Alpha virt. eigenvalues -- 1.61346 1.63487 1.64976 1.66237 1.67320 Alpha virt. eigenvalues -- 1.69329 1.69848 1.71874 1.72293 1.73232 Alpha virt. eigenvalues -- 1.73669 1.74716 1.75731 1.76928 1.77545 Alpha virt. eigenvalues -- 1.78881 1.79435 1.79954 1.81299 1.81766 Alpha virt. eigenvalues -- 1.82282 1.83486 1.84666 1.85061 1.85987 Alpha virt. eigenvalues -- 1.86321 1.86918 1.88704 1.89757 1.90408 Alpha virt. eigenvalues -- 1.90723 1.91162 1.91749 1.93713 1.94215 Alpha virt. eigenvalues -- 1.94795 1.96013 1.96043 1.97529 1.98375 Alpha virt. eigenvalues -- 1.98896 1.99930 2.00716 2.01647 2.02313 Alpha virt. eigenvalues -- 2.03937 2.04692 2.05349 2.06228 2.06788 Alpha virt. eigenvalues -- 2.07434 2.07732 2.08009 2.09103 2.10114 Alpha virt. eigenvalues -- 2.10498 2.11591 2.12888 2.12959 2.13678 Alpha virt. eigenvalues -- 2.13933 2.14061 2.14657 2.15522 2.16100 Alpha virt. eigenvalues -- 2.17342 2.17761 2.18692 2.19876 2.20467 Alpha virt. eigenvalues -- 2.22103 2.22340 2.23239 2.24639 2.25403 Alpha virt. eigenvalues -- 2.26061 2.27153 2.27850 2.29459 2.30237 Alpha virt. eigenvalues -- 2.30715 2.31727 2.32485 2.33152 2.34468 Alpha virt. eigenvalues -- 2.35863 2.36372 2.37519 2.38235 2.39452 Alpha virt. eigenvalues -- 2.39675 2.40522 2.42390 2.43040 2.44223 Alpha virt. eigenvalues -- 2.45528 2.45952 2.46875 2.48084 2.48749 Alpha virt. eigenvalues -- 2.49840 2.50642 2.51142 2.52094 2.52603 Alpha virt. eigenvalues -- 2.53970 2.55327 2.55772 2.57861 2.58782 Alpha virt. eigenvalues -- 2.60225 2.60637 2.61595 2.62168 2.62567 Alpha virt. eigenvalues -- 2.64795 2.65423 2.65952 2.67200 2.67668 Alpha virt. eigenvalues -- 2.68894 2.69515 2.70530 2.71486 2.72352 Alpha virt. eigenvalues -- 2.73287 2.73753 2.75187 2.76686 2.77002 Alpha virt. eigenvalues -- 2.78097 2.79075 2.79992 2.80744 2.80897 Alpha virt. eigenvalues -- 2.82267 2.82683 2.83463 2.83953 2.85028 Alpha virt. eigenvalues -- 2.86008 2.86739 2.88028 2.88431 2.89094 Alpha virt. eigenvalues -- 2.89541 2.89990 2.91773 2.92131 2.93720 Alpha virt. eigenvalues -- 2.95210 2.96244 2.97136 2.99276 3.01083 Alpha virt. eigenvalues -- 3.01983 3.05814 3.07134 3.08560 3.12542 Alpha virt. eigenvalues -- 3.20298 3.23385 3.23973 3.25601 3.26174 Alpha virt. eigenvalues -- 3.27709 3.30978 3.32194 3.33438 3.34801 Alpha virt. eigenvalues -- 3.35939 3.37259 3.40169 3.43260 3.43406 Alpha virt. eigenvalues -- 3.44305 3.45260 3.45965 3.46280 3.47027 Alpha virt. eigenvalues -- 3.47935 3.48428 3.49920 3.50584 3.52651 Alpha virt. eigenvalues -- 3.52790 3.55342 3.55752 3.57982 3.58532 Alpha virt. eigenvalues -- 3.93864 4.01207 4.12053 4.20391 4.25369 Alpha virt. eigenvalues -- 4.36470 4.37130 4.39539 4.42959 4.48536 Alpha virt. eigenvalues -- 4.50333 4.56283 4.58110 4.60432 4.63279 Alpha virt. eigenvalues -- 4.65700 4.66803 4.75425 4.77129 4.83038 Alpha virt. eigenvalues -- 4.86019 4.86687 4.93730 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.489830 2 C -0.234897 3 C -0.065417 4 C -0.176795 5 C -0.329066 6 C -0.315479 7 C 0.017432 8 C 0.438651 9 C -0.024439 10 C -0.192536 11 C -0.149595 12 C -0.293112 13 C -0.028139 14 C -0.214701 15 C -0.172251 16 C 0.113506 17 C -0.241155 18 C -0.197173 19 H 0.118341 20 C -0.337820 21 S 0.103503 22 C -0.344091 23 C -0.331456 24 S 0.073176 25 H 0.107871 26 H 0.126788 27 H 0.087396 28 H 0.100794 29 H 0.100806 30 H 0.104616 31 H 0.103439 32 H 0.103725 33 H 0.106600 34 H 0.105167 35 H 0.100121 36 H 0.120423 37 H 0.093717 38 H 0.108907 39 H 0.105634 40 H 0.118399 41 H 0.108779 42 H 0.086402 43 H 0.103166 44 H 0.136294 45 H 0.108840 46 H 0.093069 47 H 0.110330 48 H 0.109382 49 H 0.112420 50 H 0.151355 51 H 0.151221 52 H 0.154642 53 H 0.153039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.489830 2 C -0.000238 3 C 0.021979 4 C 0.024805 5 C -0.017286 6 C -0.003591 7 C 0.017432 8 C 0.438651 9 C -0.024439 10 C 0.021603 11 C 0.064946 12 C -0.293112 13 C 0.090203 14 C 0.012477 15 C -0.085850 16 C 0.113506 17 C -0.001695 18 C 0.004736 20 C -0.005689 21 S 0.103503 22 C -0.041514 23 C -0.023776 24 S 0.073176 Electronic spatial extent (au): = 7839.3064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6950 Y= 0.6743 Z= 1.7983 Tot= 2.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.1944 YY= -144.4312 ZZ= -164.0317 XY= -7.7021 XZ= -2.5434 YZ= 3.3590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6914 YY= 5.4546 ZZ= -14.1460 XY= -7.7021 XZ= -2.5434 YZ= 3.3590 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8622 YYY= 0.3954 ZZZ= 6.0668 XYY= 25.4444 XXY= -28.7346 XXZ= -24.4882 XZZ= -12.7216 YZZ= 0.7062 YYZ= -10.7487 XYZ= 3.8000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6722.7586 YYYY= -2170.6685 ZZZZ= -1468.9530 XXXY= -197.3367 XXXZ= -49.5093 YYYX= -69.7660 YYYZ= 7.0867 ZZZX= -13.7725 ZZZY= 10.1731 XXYY= -1429.7474 XXZZ= -1455.1971 YYZZ= -605.9466 XXYZ= 1.6569 YYXZ= 2.0803 ZZXY= -5.6324 N-N= 2.551010339414D+03 E-N=-8.977398833948D+03 KE= 1.640898362858D+03 D1PCM: C-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 8 0.012615814 -0.004194724 -0.016184339 2 6 -0.006769430 0.000781004 -0.004776194 3 6 -0.006496667 0.009923504 0.001967333 4 6 -0.008398751 -0.002660153 0.003447406 5 6 0.002826129 -0.004772462 0.000455107 6 6 -0.002985822 0.006863481 0.002731210 7 6 0.004156964 0.001270052 -0.001532564 8 6 -0.002072589 0.003085339 0.013741437 9 6 -0.000055394 0.000933360 -0.005260644 10 6 -0.006991659 0.000872371 0.001096783 11 6 -0.010166198 -0.002783859 -0.005576599 12 6 -0.000725120 -0.006255512 -0.002722713 13 6 0.004996277 -0.007117809 -0.004522385 14 6 0.011298414 -0.001439612 0.005693167 15 6 -0.010489333 0.004603672 0.000653609 16 6 0.002913023 -0.015941782 -0.006479342 17 6 0.004061876 -0.003052165 0.002482183 18 6 -0.007811948 0.011487359 0.005161256 19 1 -0.005682201 0.000008048 0.001000015 20 6 0.005975992 0.000541606 -0.000654149 21 16 -0.009495924 0.014824813 0.001089888 22 6 0.005837808 0.003000517 0.008752822 23 6 -0.002457993 -0.006095828 0.005871872 24 16 0.013609287 -0.001014891 -0.008195047 25 1 0.005058152 -0.000976232 0.000948015 26 1 0.002110936 0.000350280 0.004957809 27 1 -0.001088724 -0.002161068 -0.003453869 28 1 0.003926673 0.002936145 0.000604189 29 1 0.004129464 0.002097451 -0.001465094 30 1 -0.000577469 0.000542969 0.000404055 31 1 0.000291298 0.000841494 0.002680940 32 1 -0.001589330 -0.002768312 0.000990860 33 1 -0.002152331 -0.001909137 -0.001570615 34 1 -0.001447536 -0.001278064 -0.000576697 35 1 0.000305508 0.000228857 -0.000298163 36 1 0.002393465 0.001354092 0.001254518 37 1 -0.000230120 -0.000244591 -0.000320092 38 1 0.006810705 0.002120569 0.001534840 39 1 0.003323266 0.002388608 0.000646254 40 1 -0.007075320 -0.001240899 -0.000355873 41 1 -0.005425108 -0.004463075 -0.000329704 42 1 -0.000805200 0.003273019 -0.002008324 43 1 0.001483704 -0.001560167 0.001191904 44 1 0.003015941 -0.002854785 -0.001023744 45 1 0.001655616 -0.002875254 -0.002840056 46 1 -0.000331191 -0.000272693 -0.003617372 47 1 -0.000643281 -0.000479722 0.002223229 48 1 -0.002276056 0.000161677 0.003761401 49 1 0.002393819 0.003789997 0.000920055 50 1 0.000641619 -0.003119553 -0.000121114 51 1 -0.003437840 0.001638130 -0.000937393 52 1 0.002298314 -0.000500571 -0.002815554 53 1 -0.000451528 0.002114508 0.001375487 ------------------------------------------------------------------- Cartesian Forces: Max 0.016184339 RMS 0.004763951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020640121 RMS 0.002938535 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00242 0.00277 0.00314 Eigenvalues --- 0.00339 0.00377 0.00442 0.00487 0.00729 Eigenvalues --- 0.00910 0.00971 0.01152 0.01366 0.01576 Eigenvalues --- 0.01749 0.02023 0.02239 0.02664 0.02825 Eigenvalues --- 0.03137 0.03641 0.03814 0.03888 0.04015 Eigenvalues --- 0.04163 0.04170 0.04310 0.04410 0.04655 Eigenvalues --- 0.04744 0.04840 0.04880 0.04951 0.05009 Eigenvalues --- 0.05073 0.05096 0.05115 0.05117 0.05304 Eigenvalues --- 0.05380 0.05413 0.05466 0.05481 0.05533 Eigenvalues --- 0.05690 0.05871 0.05966 0.06046 0.06330 Eigenvalues --- 0.06431 0.06842 0.06993 0.07187 0.07554 Eigenvalues --- 0.07732 0.07916 0.08032 0.08368 0.08453 Eigenvalues --- 0.08938 0.09131 0.09439 0.09725 0.09878 Eigenvalues --- 0.09962 0.10151 0.10352 0.10429 0.10820 Eigenvalues --- 0.10934 0.11022 0.11228 0.12087 0.12358 Eigenvalues --- 0.13006 0.13819 0.14417 0.15552 0.15899 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17061 Eigenvalues --- 0.18311 0.18711 0.18965 0.20289 0.20873 Eigenvalues --- 0.20979 0.21697 0.22137 0.23152 0.24449 Eigenvalues --- 0.24679 0.24847 0.24893 0.25086 0.25418 Eigenvalues --- 0.25514 0.25691 0.26134 0.26649 0.26987 Eigenvalues --- 0.27389 0.27591 0.27764 0.28025 0.28788 Eigenvalues --- 0.29022 0.29290 0.29419 0.29719 0.30032 Eigenvalues --- 0.32151 0.33299 0.33619 0.33713 0.33772 Eigenvalues --- 0.33826 0.33834 0.33835 0.33962 0.33966 Eigenvalues --- 0.34022 0.34023 0.34050 0.34064 0.34077 Eigenvalues --- 0.34106 0.34131 0.34152 0.34199 0.34209 Eigenvalues --- 0.34336 0.34350 0.34375 0.34380 0.34395 Eigenvalues --- 0.34655 0.34814 0.34994 0.35174 0.35193 Eigenvalues --- 0.35588 0.53811 0.88167 RFO step: Lambda=-1.97778701D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09604860 RMS(Int)= 0.00174762 Iteration 2 RMS(Cart)= 0.00521587 RMS(Int)= 0.00037291 Iteration 3 RMS(Cart)= 0.00001126 RMS(Int)= 0.00037289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33789 -0.02064 0.00000 -0.02290 -0.02290 2.31500 R2 2.96912 -0.00694 0.00000 -0.02524 -0.02495 2.94416 R3 2.93085 -0.00407 0.00000 -0.01596 -0.01541 2.91544 R4 2.05685 0.00063 0.00000 0.00171 0.00171 2.05856 R5 2.07979 -0.00228 0.00000 -0.00640 -0.00640 2.07338 R6 2.95490 0.00087 0.00000 0.00291 0.00270 2.95760 R7 2.90720 0.00130 0.00000 0.00975 0.00990 2.91710 R8 2.07395 0.00003 0.00000 0.00008 0.00008 2.07403 R9 2.95821 0.00055 0.00000 0.00079 0.00100 2.95920 R10 2.86824 0.00414 0.00000 0.01422 0.01399 2.88223 R11 2.07717 -0.00172 0.00000 -0.00480 -0.00480 2.07236 R12 2.07625 -0.00107 0.00000 -0.00299 -0.00299 2.07326 R13 2.90446 -0.00290 0.00000 -0.00942 -0.00942 2.89504 R14 2.07200 -0.00068 0.00000 -0.00189 -0.00189 2.07011 R15 2.07222 -0.00095 0.00000 -0.00262 -0.00262 2.06959 R16 2.05394 0.00246 0.00000 0.00663 0.00663 2.06056 R17 2.92656 0.00002 0.00000 0.00005 0.00005 2.92662 R18 2.07293 -0.00166 0.00000 -0.00462 -0.00462 2.06831 R19 2.06693 -0.00067 0.00000 -0.00184 -0.00184 2.06509 R20 2.07152 0.00027 0.00000 0.00076 0.00076 2.07227 R21 2.87159 0.00317 0.00000 0.00886 0.00838 2.87997 R22 2.94889 -0.00525 0.00000 -0.02099 -0.02033 2.92855 R23 3.03634 -0.00631 0.00000 -0.02997 -0.02900 3.00735 R24 2.93042 -0.00317 0.00000 -0.01072 -0.01072 2.91970 R25 2.87108 0.00426 0.00000 0.01385 0.01345 2.88453 R26 2.06669 0.00078 0.00000 0.00214 0.00214 2.06883 R27 2.07291 0.00041 0.00000 0.00115 0.00115 2.07405 R28 2.90551 0.00106 0.00000 0.00490 0.00465 2.91016 R29 2.07610 -0.00304 0.00000 -0.00847 -0.00847 2.06763 R30 2.07817 -0.00103 0.00000 -0.00289 -0.00289 2.07528 R31 2.98496 -0.00856 0.00000 -0.03281 -0.03259 2.95237 R32 3.50896 0.01067 0.00000 0.04175 0.04206 3.55103 R33 3.53249 0.00658 0.00000 0.02312 0.02346 3.55595 R34 2.98479 -0.00839 0.00000 -0.03143 -0.03149 2.95330 R35 2.08529 -0.00318 0.00000 -0.00902 -0.00902 2.07627 R36 2.82853 0.00276 0.00000 0.00949 0.00901 2.83754 R37 2.06239 0.00047 0.00000 0.00127 0.00127 2.06367 R38 2.07610 -0.00172 0.00000 -0.00481 -0.00481 2.07129 R39 2.54073 -0.00656 0.00000 -0.00986 -0.01054 2.53019 R40 2.05362 0.00072 0.00000 0.00193 0.00193 2.05555 R41 2.88294 -0.00043 0.00000 -0.00455 -0.00477 2.87818 R42 2.89761 0.01224 0.00000 0.04280 0.04263 2.94024 R43 2.06996 0.00096 0.00000 0.00266 0.00266 2.07262 R44 2.05978 0.00030 0.00000 0.00082 0.00082 2.06060 R45 2.06702 -0.00188 0.00000 -0.00517 -0.00517 2.06185 R46 2.07246 -0.00144 0.00000 -0.00399 -0.00399 2.06847 R47 2.07110 -0.00132 0.00000 -0.00365 -0.00365 2.06745 R48 2.07388 -0.00190 0.00000 -0.00528 -0.00528 2.06860 R49 2.04730 0.00401 0.00000 0.01068 0.01068 2.05798 R50 3.42093 0.00821 0.00000 0.03359 0.03338 3.45431 R51 2.85462 0.00649 0.00000 0.02199 0.02171 2.87633 R52 2.07074 -0.00099 0.00000 -0.00273 -0.00273 2.06801 R53 2.06767 0.00066 0.00000 0.00181 0.00181 2.06947 R54 3.41116 0.00857 0.00000 0.03172 0.03150 3.44266 R55 2.06743 0.00032 0.00000 0.00088 0.00088 2.06831 R56 2.06980 -0.00066 0.00000 -0.00181 -0.00181 2.06798 A1 2.08060 -0.00155 0.00000 -0.02525 -0.02375 2.05685 A2 1.93408 -0.00009 0.00000 -0.00316 -0.00378 1.93031 A3 1.85828 -0.00195 0.00000 -0.01087 -0.01152 1.84676 A4 1.94855 0.00010 0.00000 0.00084 -0.00019 1.94835 A5 1.80921 0.00126 0.00000 0.00711 0.00641 1.81563 A6 1.80456 0.00291 0.00000 0.04224 0.04243 1.84699 A7 2.01838 -0.00459 0.00000 -0.03699 -0.03720 1.98119 A8 1.94104 0.00100 0.00000 -0.00177 -0.00202 1.93902 A9 1.87715 -0.00036 0.00000 -0.00477 -0.00469 1.87246 A10 1.79190 0.00073 0.00000 -0.00268 -0.00295 1.78895 A11 1.91495 0.00233 0.00000 0.02154 0.02124 1.93619 A12 1.91907 0.00118 0.00000 0.02841 0.02819 1.94725 A13 2.02470 -0.00041 0.00000 -0.00157 -0.00134 2.02336 A14 1.91532 -0.00252 0.00000 -0.02662 -0.02661 1.88871 A15 1.91860 -0.00314 0.00000 -0.02683 -0.02701 1.89158 A16 1.86074 0.00261 0.00000 0.02805 0.02792 1.88866 A17 1.89395 0.00321 0.00000 0.02328 0.02309 1.91703 A18 1.84103 0.00054 0.00000 0.00625 0.00527 1.84629 A19 1.93748 0.00025 0.00000 0.00066 0.00065 1.93813 A20 1.92785 -0.00283 0.00000 -0.01609 -0.01614 1.91171 A21 1.99251 -0.00210 0.00000 -0.01056 -0.01058 1.98192 A22 1.87600 0.00097 0.00000 0.00315 0.00312 1.87912 A23 1.86687 0.00112 0.00000 0.00695 0.00696 1.87383 A24 1.85751 0.00295 0.00000 0.01783 0.01777 1.87528 A25 1.92978 -0.00350 0.00000 -0.02086 -0.02092 1.90886 A26 1.99343 -0.00188 0.00000 -0.00953 -0.00958 1.98386 A27 1.93030 0.00122 0.00000 0.00732 0.00734 1.93763 A28 1.85412 0.00285 0.00000 0.01501 0.01489 1.86901 A29 1.88062 0.00089 0.00000 0.00315 0.00317 1.88379 A30 1.87046 0.00071 0.00000 0.00646 0.00648 1.87694 A31 1.97149 0.00148 0.00000 0.01453 0.01464 1.98613 A32 1.97457 -0.00533 0.00000 -0.03754 -0.03746 1.93711 A33 1.66408 0.00268 0.00000 0.01234 0.01254 1.67662 A34 1.84150 0.00397 0.00000 0.02439 0.02462 1.86612 A35 2.08202 -0.00604 0.00000 -0.04589 -0.04591 2.03611 A36 1.93232 0.00238 0.00000 0.02660 0.02693 1.95926 A37 2.05889 0.00057 0.00000 -0.00057 -0.00107 2.05782 A38 2.07591 -0.00726 0.00000 -0.02983 -0.03020 2.04571 A39 2.14337 0.00652 0.00000 0.02529 0.02486 2.16823 A40 1.83982 -0.00432 0.00000 -0.02626 -0.02742 1.81240 A41 1.96251 -0.00096 0.00000 -0.00812 -0.00823 1.95428 A42 1.78712 0.00589 0.00000 0.05072 0.05099 1.83811 A43 1.99169 0.00263 0.00000 -0.00794 -0.00751 1.98417 A44 1.97132 0.00065 0.00000 0.01219 0.01231 1.98363 A45 1.90100 -0.00354 0.00000 -0.01457 -0.01487 1.88613 A46 1.91981 -0.00288 0.00000 -0.00804 -0.00847 1.91134 A47 1.94223 0.00023 0.00000 -0.00793 -0.00817 1.93406 A48 1.89934 0.00137 0.00000 0.00905 0.00931 1.90865 A49 1.94928 0.00032 0.00000 -0.01228 -0.01222 1.93706 A50 1.90158 0.00082 0.00000 0.00919 0.00921 1.91079 A51 1.84938 0.00034 0.00000 0.01176 0.01178 1.86116 A52 1.96262 -0.00012 0.00000 -0.00200 -0.00189 1.96072 A53 1.89991 0.00396 0.00000 0.03365 0.03345 1.93336 A54 1.87849 0.00149 0.00000 0.01761 0.01747 1.89596 A55 1.95047 -0.00401 0.00000 -0.03760 -0.03747 1.91300 A56 1.92071 -0.00217 0.00000 -0.02239 -0.02258 1.89813 A57 1.84667 0.00117 0.00000 0.01395 0.01280 1.85946 A58 1.96552 -0.00056 0.00000 -0.00804 -0.00742 1.95810 A59 1.87848 0.00160 0.00000 0.01916 0.01824 1.89671 A60 1.83876 0.00471 0.00000 0.05029 0.04973 1.88850 A61 2.01261 -0.00343 0.00000 -0.03627 -0.03639 1.97622 A62 1.89757 -0.00420 0.00000 -0.03083 -0.03107 1.86650 A63 1.86023 0.00283 0.00000 0.01487 0.01365 1.87388 A64 2.03046 0.00455 0.00000 0.00937 0.00796 2.03842 A65 2.06813 0.00083 0.00000 -0.02122 -0.02118 2.04695 A66 1.77256 -0.00186 0.00000 0.00772 0.00754 1.78010 A67 1.94154 -0.00725 0.00000 -0.03831 -0.03959 1.90195 A68 1.80285 0.00130 0.00000 0.01993 0.02043 1.82328 A69 1.79866 0.00331 0.00000 0.04370 0.04420 1.84286 A70 2.03208 -0.00408 0.00000 -0.02939 -0.02923 2.00285 A71 1.94838 -0.00320 0.00000 -0.04152 -0.04237 1.90601 A72 1.88974 -0.00404 0.00000 -0.02242 -0.02197 1.86777 A73 1.90441 0.00294 0.00000 0.01023 0.00821 1.91262 A74 1.86168 0.00748 0.00000 0.06785 0.06739 1.92907 A75 1.81250 0.00199 0.00000 0.02668 0.02541 1.83791 A76 2.16755 -0.00102 0.00000 0.00327 0.00243 2.16998 A77 2.01085 0.00428 0.00000 0.02039 0.02073 2.03159 A78 2.09541 -0.00313 0.00000 -0.02087 -0.02060 2.07481 A79 2.15253 0.00347 0.00000 0.01554 0.01578 2.16831 A80 1.87816 -0.00153 0.00000 -0.00862 -0.00868 1.86947 A81 2.20142 -0.00162 0.00000 -0.00082 -0.00120 2.20022 A82 1.80798 0.00112 0.00000 0.00384 0.00373 1.81171 A83 1.92756 -0.00009 0.00000 -0.00044 -0.00057 1.92700 A84 1.99218 -0.00368 0.00000 -0.03334 -0.03330 1.95887 A85 1.92889 0.00034 0.00000 0.01666 0.01665 1.94554 A86 1.93184 0.00296 0.00000 0.02100 0.02094 1.95278 A87 1.87570 -0.00051 0.00000 -0.00581 -0.00631 1.86938 A88 1.81711 -0.00249 0.00000 -0.00648 -0.00639 1.81072 A89 1.98060 0.00004 0.00000 -0.01511 -0.01534 1.96526 A90 1.93117 -0.00128 0.00000 -0.01398 -0.01396 1.91720 A91 1.97118 -0.00014 0.00000 -0.00891 -0.00925 1.96193 A92 1.92176 0.00306 0.00000 0.02612 0.02609 1.94785 A93 1.84381 0.00091 0.00000 0.01873 0.01863 1.86244 A94 1.95043 -0.00180 0.00000 -0.01179 -0.01192 1.93851 A95 1.93894 -0.00480 0.00000 -0.02678 -0.02691 1.91203 A96 1.98008 -0.00033 0.00000 0.00005 0.00007 1.98015 A97 1.85761 0.00288 0.00000 0.01236 0.01209 1.86971 A98 1.88238 0.00127 0.00000 0.00727 0.00728 1.88966 A99 1.84727 0.00336 0.00000 0.02206 0.02208 1.86935 A100 1.72120 -0.00259 0.00000 -0.01235 -0.01172 1.70947 A101 1.89124 0.00095 0.00000 0.00297 0.00275 1.89398 A102 1.90374 0.00169 0.00000 0.01471 0.01472 1.91847 A103 1.91185 -0.00265 0.00000 -0.02258 -0.02239 1.88946 A104 1.94649 -0.00395 0.00000 -0.02107 -0.02092 1.92557 A105 1.93428 0.00276 0.00000 0.01466 0.01469 1.94897 A106 1.87599 0.00116 0.00000 0.01101 0.01110 1.88709 A107 1.85937 0.00113 0.00000 0.00836 0.00803 1.86740 A108 1.93730 0.00100 0.00000 0.01056 0.01055 1.94785 A109 1.95378 -0.00180 0.00000 -0.01544 -0.01523 1.93856 A110 1.91665 -0.00243 0.00000 -0.02343 -0.02321 1.89345 A111 1.91535 0.00103 0.00000 0.01038 0.01044 1.92579 A112 1.88156 0.00100 0.00000 0.00894 0.00896 1.89052 A113 1.69169 -0.00270 0.00000 -0.01737 -0.01680 1.67489 D1 1.39547 -0.00129 0.00000 -0.03786 -0.03775 1.35772 D2 -0.63906 0.00013 0.00000 -0.00814 -0.00840 -0.64746 D3 -2.74124 -0.00168 0.00000 -0.03891 -0.03884 -2.78008 D4 -0.90231 0.00021 0.00000 -0.01030 -0.01046 -0.91277 D5 -2.93683 0.00163 0.00000 0.01941 0.01889 -2.91795 D6 1.24417 -0.00018 0.00000 -0.01136 -0.01155 1.23262 D7 -2.85300 -0.00211 0.00000 -0.05244 -0.05215 -2.90515 D8 1.39566 -0.00070 0.00000 -0.02273 -0.02280 1.37286 D9 -0.70652 -0.00251 0.00000 -0.05350 -0.05324 -0.75976 D10 1.20922 -0.00026 0.00000 -0.00562 -0.00557 1.20365 D11 -2.04110 -0.00253 0.00000 -0.06270 -0.06352 -2.10461 D12 -2.78255 -0.00186 0.00000 -0.03528 -0.03485 -2.81740 D13 0.25032 -0.00414 0.00000 -0.09236 -0.09280 0.15752 D14 -0.85108 0.00218 0.00000 0.01735 0.01758 -0.83350 D15 2.18179 -0.00010 0.00000 -0.03973 -0.04037 2.14142 D16 0.93228 -0.00327 0.00000 -0.01202 -0.01242 0.91986 D17 3.02299 -0.00088 0.00000 0.00313 0.00271 3.02570 D18 -1.24902 0.00157 0.00000 0.02810 0.02765 -1.22137 D19 3.04911 -0.00407 0.00000 -0.03661 -0.03655 3.01256 D20 -1.14337 -0.00168 0.00000 -0.02146 -0.02141 -1.16478 D21 0.86781 0.00077 0.00000 0.00351 0.00352 0.87134 D22 -1.19412 -0.00133 0.00000 0.00395 0.00406 -1.19005 D23 0.89659 0.00106 0.00000 0.01910 0.01920 0.91579 D24 2.90777 0.00351 0.00000 0.04407 0.04413 2.95190 D25 1.50929 -0.00300 0.00000 -0.03538 -0.03544 1.47385 D26 -0.64075 -0.00115 0.00000 -0.01109 -0.01121 -0.65196 D27 -2.70974 -0.00144 0.00000 -0.01517 -0.01523 -2.72497 D28 -0.65960 0.00151 0.00000 0.01161 0.01166 -0.64794 D29 -2.80965 0.00337 0.00000 0.03589 0.03589 -2.77376 D30 1.40454 0.00308 0.00000 0.03181 0.03187 1.43641 D31 -2.69663 -0.00206 0.00000 -0.02409 -0.02412 -2.72075 D32 1.43651 -0.00020 0.00000 0.00019 0.00011 1.43662 D33 -0.63248 -0.00050 0.00000 -0.00389 -0.00391 -0.63639 D34 -1.46614 0.00084 0.00000 0.05328 0.05283 -1.41331 D35 0.71412 0.00051 0.00000 0.02001 0.02040 0.73453 D36 2.75164 -0.00071 0.00000 0.02830 0.02856 2.78020 D37 2.70752 -0.00034 0.00000 0.03822 0.03783 2.74536 D38 -1.39539 -0.00066 0.00000 0.00495 0.00540 -1.39000 D39 0.64212 -0.00188 0.00000 0.01324 0.01356 0.65568 D40 0.69027 0.00225 0.00000 0.06129 0.06062 0.75089 D41 2.87053 0.00193 0.00000 0.02801 0.02819 2.89872 D42 -1.37514 0.00071 0.00000 0.03630 0.03635 -1.33879 D43 -0.98132 -0.00001 0.00000 0.00673 0.00647 -0.97484 D44 1.18839 -0.00151 0.00000 -0.02044 -0.02061 1.16778 D45 -3.06329 -0.00014 0.00000 -0.00521 -0.00536 -3.06865 D46 1.15723 -0.00155 0.00000 -0.00726 -0.00752 1.14971 D47 -2.95625 -0.00305 0.00000 -0.03443 -0.03461 -2.99086 D48 -0.92475 -0.00167 0.00000 -0.01919 -0.01935 -0.94410 D49 3.13268 0.00186 0.00000 0.02464 0.02473 -3.12578 D50 -0.98080 0.00036 0.00000 -0.00252 -0.00236 -0.98316 D51 1.05070 0.00173 0.00000 0.01271 0.01290 1.06360 D52 -3.06421 -0.00143 0.00000 -0.00941 -0.00921 -3.07342 D53 1.05333 0.00154 0.00000 0.01148 0.01124 1.06457 D54 -1.13198 -0.00077 0.00000 -0.01252 -0.01245 -1.14443 D55 1.13972 -0.00098 0.00000 -0.00335 -0.00315 1.13657 D56 -1.02592 0.00199 0.00000 0.01754 0.01729 -1.00862 D57 3.07196 -0.00031 0.00000 -0.00646 -0.00639 3.06557 D58 -0.95258 -0.00128 0.00000 -0.00738 -0.00720 -0.95978 D59 -3.11822 0.00169 0.00000 0.01351 0.01324 -3.10498 D60 0.97966 -0.00061 0.00000 -0.01049 -0.01045 0.96921 D61 3.13767 0.00022 0.00000 0.00023 0.00020 3.13786 D62 -0.98182 0.00155 0.00000 0.01219 0.01190 -0.96992 D63 1.29362 -0.00158 0.00000 -0.00999 -0.00956 1.28407 D64 1.04771 0.00039 0.00000 0.00263 0.00253 1.05024 D65 -3.07178 0.00171 0.00000 0.01460 0.01423 -3.05755 D66 -0.79633 -0.00142 0.00000 -0.00759 -0.00722 -0.80356 D67 -1.06388 -0.00013 0.00000 -0.00453 -0.00460 -1.06847 D68 1.09982 0.00120 0.00000 0.00743 0.00710 1.10693 D69 -2.90792 -0.00194 0.00000 -0.01475 -0.01435 -2.92227 D70 2.03341 0.00042 0.00000 0.00829 0.00797 2.04138 D71 -0.78801 -0.00006 0.00000 -0.00927 -0.00952 -0.79753 D72 -0.06292 -0.00066 0.00000 0.00170 0.00137 -0.06155 D73 -2.88434 -0.00114 0.00000 -0.01586 -0.01612 -2.90046 D74 -2.20407 -0.00351 0.00000 -0.01957 -0.01950 -2.22357 D75 1.25770 -0.00399 0.00000 -0.03713 -0.03699 1.22070 D76 1.06239 -0.00166 0.00000 0.00202 0.00259 1.06498 D77 -1.09954 0.00102 0.00000 0.03633 0.03644 -1.06310 D78 2.99987 0.00316 0.00000 0.05269 0.05280 3.05267 D79 -1.96947 0.00016 0.00000 0.05785 0.05846 -1.91101 D80 2.15179 0.00284 0.00000 0.09216 0.09231 2.24410 D81 -0.03199 0.00498 0.00000 0.10852 0.10868 0.07669 D82 -0.55339 -0.00070 0.00000 -0.04447 -0.04464 -0.59803 D83 -2.94064 0.00475 0.00000 0.03695 0.03725 -2.90338 D84 1.38909 0.00160 0.00000 -0.01218 -0.01203 1.37705 D85 1.54097 -0.00519 0.00000 -0.09109 -0.09167 1.44931 D86 -0.84627 0.00026 0.00000 -0.00967 -0.00977 -0.85605 D87 -2.79974 -0.00290 0.00000 -0.05880 -0.05906 -2.85880 D88 -2.52163 -0.00521 0.00000 -0.09287 -0.09303 -2.61466 D89 1.37430 0.00024 0.00000 -0.01145 -0.01114 1.36317 D90 -0.57916 -0.00292 0.00000 -0.06058 -0.06042 -0.63958 D91 0.99695 -0.00120 0.00000 -0.02041 -0.02032 0.97664 D92 -1.07491 -0.00046 0.00000 -0.01040 -0.01046 -1.08537 D93 3.12972 -0.00115 0.00000 -0.01977 -0.01974 3.10997 D94 -0.97292 0.00030 0.00000 -0.02296 -0.02272 -0.99564 D95 -3.04478 0.00104 0.00000 -0.01295 -0.01286 -3.05764 D96 1.15984 0.00036 0.00000 -0.02232 -0.02214 1.13770 D97 3.07815 -0.00084 0.00000 -0.01002 -0.01013 3.06802 D98 1.00629 -0.00010 0.00000 -0.00001 -0.00027 1.00602 D99 -1.07227 -0.00078 0.00000 -0.00938 -0.00956 -1.08183 D100 1.08448 -0.00071 0.00000 -0.01163 -0.01184 1.07265 D101 -3.02763 -0.00305 0.00000 -0.03669 -0.03701 -3.06464 D102 -1.03377 0.00107 0.00000 0.00565 0.00578 -1.02799 D103 -1.08114 0.00086 0.00000 0.01312 0.01294 -1.06819 D104 1.08994 -0.00149 0.00000 -0.01194 -0.01223 1.07771 D105 3.08379 0.00264 0.00000 0.03040 0.03057 3.11436 D106 -3.11809 -0.00025 0.00000 0.00021 0.00005 -3.11804 D107 -0.94702 -0.00260 0.00000 -0.02485 -0.02513 -0.97214 D108 1.04684 0.00153 0.00000 0.01749 0.01767 1.06451 D109 -0.93570 0.00048 0.00000 -0.01381 -0.01384 -0.94954 D110 1.30181 -0.00317 0.00000 -0.05216 -0.05260 1.24922 D111 -3.00145 0.00293 0.00000 -0.00349 -0.00302 -3.00446 D112 -3.07860 -0.00161 0.00000 -0.02832 -0.02825 -3.10684 D113 -0.84108 -0.00526 0.00000 -0.06667 -0.06701 -0.90809 D114 1.13884 0.00084 0.00000 -0.01799 -0.01743 1.12141 D115 1.15826 0.00079 0.00000 -0.00820 -0.00842 1.14984 D116 -2.88741 -0.00286 0.00000 -0.04655 -0.04718 -2.93459 D117 -0.90748 0.00324 0.00000 0.00213 0.00239 -0.90509 D118 0.67145 0.00020 0.00000 0.04215 0.04225 0.71370 D119 3.11107 -0.00194 0.00000 -0.02827 -0.02764 3.08343 D120 -1.25345 -0.00035 0.00000 0.01656 0.01662 -1.23683 D121 -1.49371 0.00130 0.00000 0.05242 0.05260 -1.44111 D122 0.94591 -0.00084 0.00000 -0.01801 -0.01729 0.92862 D123 2.86458 0.00075 0.00000 0.02683 0.02697 2.89155 D124 2.70236 0.00301 0.00000 0.07985 0.07931 2.78167 D125 -1.14121 0.00087 0.00000 0.00943 0.00942 -1.13179 D126 0.77746 0.00246 0.00000 0.05426 0.05368 0.83114 D127 2.01564 0.00412 0.00000 0.04612 0.04610 2.06174 D128 -2.05739 0.00212 0.00000 0.02409 0.02414 -2.03325 D129 0.05017 -0.00332 0.00000 -0.02708 -0.02731 0.02285 D130 -1.62207 -0.00241 0.00000 -0.02754 -0.02810 -1.65017 D131 2.55032 -0.00218 0.00000 -0.03009 -0.03006 2.52026 D132 0.37059 0.00274 0.00000 0.02319 0.02351 0.39409 D133 -0.35801 0.00252 0.00000 0.03577 0.03588 -0.32213 D134 1.84450 0.00026 0.00000 -0.01260 -0.01166 1.83284 D135 -2.45405 -0.00139 0.00000 -0.01572 -0.01518 -2.46923 D136 -2.78082 0.00315 0.00000 0.09449 0.09322 -2.68761 D137 -0.57832 0.00090 0.00000 0.04612 0.04568 -0.53264 D138 1.40633 -0.00076 0.00000 0.04300 0.04215 1.44848 D139 1.58101 0.00283 0.00000 0.06486 0.06459 1.64559 D140 -2.49968 0.00058 0.00000 0.01649 0.01706 -2.48262 D141 -0.51503 -0.00108 0.00000 0.01337 0.01353 -0.50150 D142 1.69288 0.00026 0.00000 0.01133 0.01140 1.70427 D143 -1.30157 -0.00051 0.00000 -0.00877 -0.00887 -1.31044 D144 -0.53144 0.00540 0.00000 0.08367 0.08428 -0.44717 D145 2.75730 0.00463 0.00000 0.06358 0.06401 2.82131 D146 -2.47929 -0.00192 0.00000 0.01487 0.01422 -2.46508 D147 0.80945 -0.00269 0.00000 -0.00523 -0.00605 0.80340 D148 -2.66339 -0.00238 0.00000 -0.04582 -0.04578 -2.70917 D149 0.09766 -0.00152 0.00000 -0.02549 -0.02539 0.07227 D150 0.32434 -0.00098 0.00000 -0.02143 -0.02172 0.30262 D151 3.08539 -0.00012 0.00000 -0.00110 -0.00133 3.08406 D152 0.41313 -0.00024 0.00000 0.00919 0.00924 0.42237 D153 -1.65253 -0.00121 0.00000 -0.01220 -0.01209 -1.66462 D154 2.51518 0.00212 0.00000 0.01929 0.01913 2.53431 D155 -2.39683 -0.00193 0.00000 -0.01278 -0.01261 -2.40944 D156 1.82069 -0.00290 0.00000 -0.03416 -0.03394 1.78676 D157 -0.29478 0.00043 0.00000 -0.00267 -0.00271 -0.29750 D158 0.16176 -0.00105 0.00000 -0.01245 -0.01253 0.14923 D159 2.31794 -0.00277 0.00000 -0.04063 -0.04067 2.27727 D160 -1.90883 0.00034 0.00000 -0.00518 -0.00521 -1.91405 D161 2.22651 -0.00038 0.00000 -0.00289 -0.00297 2.22354 D162 -1.90050 -0.00209 0.00000 -0.03107 -0.03112 -1.93162 D163 0.15591 0.00101 0.00000 0.00437 0.00434 0.16026 D164 -1.98075 0.00109 0.00000 0.01387 0.01395 -1.96680 D165 0.17543 -0.00062 0.00000 -0.01431 -0.01419 0.16124 D166 2.23184 0.00249 0.00000 0.02114 0.02127 2.25311 D167 -0.56891 0.00253 0.00000 0.02088 0.02075 -0.54816 D168 1.55322 -0.00068 0.00000 0.00590 0.00579 1.55902 D169 -2.68105 0.00018 0.00000 0.01475 0.01463 -2.66642 D170 0.88747 0.00065 0.00000 0.00288 0.00270 0.89017 D171 2.97349 -0.00104 0.00000 -0.01443 -0.01456 2.95893 D172 -1.20631 -0.00029 0.00000 -0.00624 -0.00631 -1.21262 D173 -1.20817 0.00036 0.00000 -0.00435 -0.00444 -1.21261 D174 0.87785 -0.00132 0.00000 -0.02166 -0.02170 0.85615 D175 2.98124 -0.00058 0.00000 -0.01347 -0.01345 2.96778 D176 2.98568 -0.00034 0.00000 -0.01413 -0.01423 2.97145 D177 -1.21149 -0.00203 0.00000 -0.03144 -0.03149 -1.24298 D178 0.89190 -0.00128 0.00000 -0.02325 -0.02324 0.86865 D179 -0.76903 -0.00138 0.00000 -0.01370 -0.01402 -0.78305 D180 -2.86841 -0.00190 0.00000 -0.01831 -0.01844 -2.88686 D181 1.34942 -0.00229 0.00000 -0.02138 -0.02156 1.32786 Item Value Threshold Converged? Maximum Force 0.020640 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.593099 0.001800 NO RMS Displacement 0.099113 0.001200 NO Predicted change in Energy=-1.244445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.362633 0.703661 -1.807484 2 6 0 -2.445445 1.363803 -0.871517 3 6 0 -3.357084 0.102070 -0.936792 4 6 0 0.814019 2.808286 -0.306610 5 6 0 -4.000890 0.323857 1.566762 6 6 0 -4.579084 -1.752041 0.349023 7 6 0 -3.536785 -0.610608 0.444989 8 6 0 -0.919088 1.147716 -0.810536 9 6 0 -0.013190 1.648134 0.342969 10 6 0 2.021086 2.383223 -1.136414 11 6 0 2.947723 1.520568 -0.283680 12 6 0 2.263198 0.229304 0.201745 13 6 0 0.925291 0.518009 0.955083 14 6 0 0.254339 -0.840542 1.337923 15 6 0 -1.238126 -0.783138 1.492679 16 6 0 -2.110198 -1.138144 0.540756 17 6 0 -1.762365 -1.738382 -0.815141 18 6 0 -2.714769 -1.003387 -1.801829 19 1 0 1.237952 0.971172 1.905905 20 6 0 -0.793516 2.303819 1.504141 21 16 0 2.053741 -0.928120 -1.263725 22 6 0 3.086481 -2.304935 -0.647935 23 6 0 4.199018 -1.726362 0.214775 24 16 0 3.410915 -0.619186 1.428004 25 1 0 -2.786381 2.042996 -0.091051 26 1 0 -2.601260 1.894552 -1.819065 27 1 0 -4.325802 0.420347 -1.342812 28 1 0 1.164760 3.469617 0.494802 29 1 0 0.136137 3.415470 -0.919375 30 1 0 -4.045431 -0.204215 2.525498 31 1 0 -5.007674 0.692446 1.343264 32 1 0 -3.357365 1.193382 1.703795 33 1 0 -4.680977 -2.233706 1.326547 34 1 0 -4.310214 -2.532535 -0.367038 35 1 0 -5.562828 -1.363089 0.060072 36 1 0 1.704726 1.846995 -2.036921 37 1 0 2.561733 3.275980 -1.475947 38 1 0 3.858944 1.268380 -0.834339 39 1 0 3.262850 2.103768 0.591874 40 1 0 0.516279 -1.593494 0.591590 41 1 0 0.724456 -1.179530 2.268227 42 1 0 -1.612654 -0.313583 2.399567 43 1 0 -1.943965 -2.820022 -0.812520 44 1 0 -0.713954 -1.589775 -1.075469 45 1 0 -2.187208 -0.603645 -2.669209 46 1 0 -3.491036 -1.672435 -2.186420 47 1 0 -1.400944 3.140613 1.146731 48 1 0 -0.088253 2.707563 2.237535 49 1 0 -1.445226 1.610811 2.034250 50 1 0 2.473739 -2.998188 -0.063526 51 1 0 3.485190 -2.847634 -1.511525 52 1 0 4.736640 -2.509880 0.757914 53 1 0 4.920658 -1.172251 -0.393299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4247792 0.1782691 0.1627670 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2579.0096125747 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2578.9272588243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.017380 -0.003178 -0.000067 Ang= 2.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 2921 2124. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2886 690. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.88188970 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0066 D1PCM: C-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 8 0.000528116 0.001634591 0.000774131 2 6 -0.005629653 -0.000760649 -0.004023509 3 6 -0.000561401 0.002061436 0.002263163 4 6 -0.003006135 -0.001004135 -0.000694496 5 6 0.000383657 -0.000603126 -0.000997775 6 6 0.000691377 0.000689167 0.001481815 7 6 0.001466747 0.000382569 -0.000789436 8 6 -0.000472739 -0.000652320 -0.000368042 9 6 0.002073797 0.002463238 -0.001174363 10 6 -0.001927046 0.000423451 0.000535634 11 6 -0.002814502 -0.001244761 0.000242306 12 6 -0.001911367 -0.002856948 -0.002678456 13 6 0.000076024 -0.002341870 -0.001535347 14 6 0.010138508 0.003388674 -0.001185390 15 6 0.000403301 -0.001145408 0.002110395 16 6 -0.000541242 -0.000692070 -0.001238074 17 6 0.000908878 0.001056678 0.001709550 18 6 -0.001473382 0.003842382 0.003406671 19 1 -0.002758055 -0.001470597 0.000466298 20 6 0.000859323 -0.000472340 -0.000613116 21 16 -0.003899747 0.000268597 0.003718700 22 6 0.002914432 -0.001036533 0.002379271 23 6 -0.001820297 -0.001585892 0.004295581 24 16 -0.000731598 0.000246616 -0.000636138 25 1 0.001567653 0.000103512 0.000623377 26 1 0.000002933 -0.001304234 0.001272868 27 1 0.000776798 -0.000900183 -0.001021979 28 1 0.001516643 -0.000382934 0.000279798 29 1 0.000860617 0.000003872 -0.001150963 30 1 -0.000064078 0.000377561 0.000343723 31 1 0.000437745 0.000109191 -0.000278399 32 1 0.000449244 0.000757292 0.000783610 33 1 0.000298114 0.000313354 -0.000324867 34 1 -0.000209076 -0.000742578 -0.000712033 35 1 -0.000261128 -0.000952283 -0.000393382 36 1 0.001472480 -0.000682705 -0.000456224 37 1 0.000887275 -0.000087098 -0.000384330 38 1 0.001383420 0.000143286 0.000736390 39 1 0.001494686 0.001010737 -0.000187265 40 1 -0.001418210 0.000330883 -0.002411717 41 1 -0.000609338 0.001622464 -0.001163776 42 1 0.000115549 0.000928491 0.001003135 43 1 0.000228742 0.000322879 -0.000146813 44 1 0.000534326 0.001713828 0.000113910 45 1 0.000738502 -0.001654206 -0.001003573 46 1 0.000647394 -0.000873131 -0.000303971 47 1 -0.000335358 -0.000215431 -0.000192500 48 1 -0.000491907 -0.000200366 0.000310844 49 1 -0.002576386 -0.000588513 -0.000030470 50 1 0.000086062 -0.000068984 -0.000279721 51 1 -0.001351612 -0.000277271 -0.000935585 52 1 0.000881668 0.000156400 -0.001291869 53 1 0.000040242 0.000445418 -0.000247594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010138508 RMS 0.001653455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010123056 RMS 0.001369522 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.89D-03 DEPred=-1.24D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 5.0454D-01 1.5187D+00 Trust test= 7.15D-01 RLast= 5.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00256 0.00277 0.00330 Eigenvalues --- 0.00343 0.00389 0.00450 0.00493 0.00730 Eigenvalues --- 0.00914 0.00961 0.01261 0.01390 0.01624 Eigenvalues --- 0.01738 0.02087 0.02234 0.02689 0.03045 Eigenvalues --- 0.03212 0.03665 0.03921 0.04025 0.04043 Eigenvalues --- 0.04117 0.04210 0.04403 0.04436 0.04667 Eigenvalues --- 0.04737 0.04843 0.04860 0.04948 0.04963 Eigenvalues --- 0.05029 0.05137 0.05156 0.05193 0.05296 Eigenvalues --- 0.05447 0.05565 0.05575 0.05583 0.05620 Eigenvalues --- 0.05757 0.05880 0.05886 0.06053 0.06334 Eigenvalues --- 0.06443 0.06883 0.06903 0.07465 0.07706 Eigenvalues --- 0.07767 0.07920 0.08036 0.08150 0.08443 Eigenvalues --- 0.08837 0.09239 0.09299 0.09634 0.09738 Eigenvalues --- 0.09896 0.10143 0.10341 0.10461 0.10847 Eigenvalues --- 0.10930 0.11040 0.11199 0.12004 0.12454 Eigenvalues --- 0.12893 0.13696 0.14321 0.15363 0.15726 Eigenvalues --- 0.15945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.17032 Eigenvalues --- 0.18186 0.18599 0.19116 0.20269 0.20573 Eigenvalues --- 0.21076 0.21836 0.21923 0.23421 0.24273 Eigenvalues --- 0.24538 0.24681 0.24905 0.25337 0.25384 Eigenvalues --- 0.25498 0.26092 0.26679 0.26989 0.27260 Eigenvalues --- 0.27573 0.27763 0.28019 0.28702 0.28883 Eigenvalues --- 0.29008 0.29293 0.29653 0.29907 0.30793 Eigenvalues --- 0.32148 0.33277 0.33601 0.33710 0.33770 Eigenvalues --- 0.33801 0.33827 0.33858 0.33959 0.33969 Eigenvalues --- 0.34020 0.34032 0.34048 0.34068 0.34077 Eigenvalues --- 0.34110 0.34136 0.34153 0.34197 0.34208 Eigenvalues --- 0.34337 0.34351 0.34365 0.34381 0.34428 Eigenvalues --- 0.34704 0.34860 0.34995 0.35185 0.35247 Eigenvalues --- 0.35914 0.53745 0.87468 RFO step: Lambda=-4.22982584D-03 EMin= 2.29982162D-03 Quartic linear search produced a step of -0.10222. Iteration 1 RMS(Cart)= 0.07801943 RMS(Int)= 0.00151724 Iteration 2 RMS(Cart)= 0.00252551 RMS(Int)= 0.00008820 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00008818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31500 0.00038 0.00234 -0.00611 -0.00377 2.31123 R2 2.94416 0.00567 0.00255 0.01251 0.01501 2.95917 R3 2.91544 0.00115 0.00158 -0.00333 -0.00181 2.91362 R4 2.05856 -0.00017 -0.00017 0.00007 -0.00010 2.05846 R5 2.07338 -0.00049 0.00065 -0.00311 -0.00246 2.07093 R6 2.95760 0.00331 -0.00028 0.01166 0.01142 2.96902 R7 2.91710 0.00171 -0.00101 0.01124 0.01022 2.92732 R8 2.07403 -0.00055 -0.00001 -0.00140 -0.00141 2.07262 R9 2.95920 0.00129 -0.00010 0.00579 0.00571 2.96491 R10 2.88223 -0.00046 -0.00143 0.00297 0.00155 2.88378 R11 2.07236 0.00038 0.00049 -0.00039 0.00010 2.07247 R12 2.07326 -0.00006 0.00031 -0.00100 -0.00069 2.07257 R13 2.89504 0.00037 0.00096 -0.00157 -0.00061 2.89443 R14 2.07011 -0.00014 0.00019 -0.00090 -0.00071 2.06940 R15 2.06959 0.00016 0.00027 -0.00034 -0.00007 2.06952 R16 2.06056 -0.00114 -0.00068 -0.00093 -0.00160 2.05896 R17 2.92662 -0.00029 -0.00001 -0.00088 -0.00089 2.92573 R18 2.06831 0.00027 0.00047 -0.00062 -0.00014 2.06817 R19 2.06509 -0.00081 0.00019 -0.00258 -0.00239 2.06270 R20 2.07227 -0.00048 -0.00008 -0.00103 -0.00110 2.07117 R21 2.87997 0.00032 -0.00086 0.00134 0.00046 2.88042 R22 2.92855 0.00261 0.00208 0.00063 0.00262 2.93118 R23 3.00735 0.00333 0.00296 0.00006 0.00298 3.01033 R24 2.91970 -0.00074 0.00110 -0.00541 -0.00432 2.91538 R25 2.88453 -0.00018 -0.00137 0.00319 0.00180 2.88634 R26 2.06883 -0.00126 -0.00022 -0.00259 -0.00281 2.06602 R27 2.07405 -0.00055 -0.00012 -0.00109 -0.00121 2.07284 R28 2.91016 -0.00025 -0.00048 -0.00060 -0.00109 2.90907 R29 2.06763 -0.00009 0.00087 -0.00267 -0.00180 2.06583 R30 2.07528 -0.00015 0.00030 -0.00122 -0.00092 2.07436 R31 2.95237 0.00894 0.00333 0.02089 0.02421 2.97658 R32 3.55103 0.00460 -0.00430 0.02957 0.02520 3.57623 R33 3.55595 0.00017 -0.00240 0.00546 0.00303 3.55898 R34 2.95330 0.01012 0.00322 0.02394 0.02719 2.98049 R35 2.07627 -0.00039 0.00092 -0.00360 -0.00267 2.07360 R36 2.83754 -0.00029 -0.00092 0.00353 0.00266 2.84021 R37 2.06367 -0.00193 -0.00013 -0.00450 -0.00463 2.05903 R38 2.07129 -0.00153 0.00049 -0.00534 -0.00484 2.06644 R39 2.53019 0.00146 0.00108 0.00039 0.00156 2.53174 R40 2.05555 -0.00093 -0.00020 -0.00177 -0.00197 2.05358 R41 2.87818 0.00156 0.00049 0.00237 0.00289 2.88106 R42 2.94024 -0.00042 -0.00436 0.01589 0.01160 2.95183 R43 2.07262 0.00016 -0.00027 0.00117 0.00090 2.07351 R44 2.06060 -0.00155 -0.00008 -0.00366 -0.00374 2.05686 R45 2.06185 -0.00061 0.00053 -0.00302 -0.00249 2.05936 R46 2.06847 -0.00078 0.00041 -0.00315 -0.00275 2.06573 R47 2.06745 0.00023 0.00037 -0.00044 -0.00007 2.06738 R48 2.06860 -0.00001 0.00054 -0.00155 -0.00101 2.06759 R49 2.05798 -0.00251 -0.00109 -0.00311 -0.00420 2.05378 R50 3.45431 0.00258 -0.00341 0.01997 0.01656 3.47087 R51 2.87633 -0.00033 -0.00222 0.00624 0.00408 2.88041 R52 2.06801 0.00004 0.00028 -0.00069 -0.00041 2.06760 R53 2.06947 -0.00030 -0.00018 -0.00026 -0.00044 2.06903 R54 3.44266 0.00202 -0.00322 0.01570 0.01252 3.45518 R55 2.06831 -0.00014 -0.00009 -0.00010 -0.00019 2.06812 R56 2.06798 -0.00029 0.00019 -0.00126 -0.00107 2.06691 A1 2.05685 0.00203 0.00243 -0.00236 -0.00019 2.05666 A2 1.93031 -0.00155 0.00039 -0.01171 -0.01131 1.91899 A3 1.84676 0.00046 0.00118 0.00438 0.00568 1.85244 A4 1.94835 -0.00079 0.00002 -0.00435 -0.00424 1.94411 A5 1.81563 -0.00108 -0.00066 -0.00542 -0.00603 1.80960 A6 1.84699 0.00101 -0.00434 0.02449 0.02016 1.86715 A7 1.98119 -0.00019 0.00380 -0.00310 0.00072 1.98190 A8 1.93902 0.00177 0.00021 0.01473 0.01495 1.95397 A9 1.87246 -0.00076 0.00048 -0.01389 -0.01351 1.85896 A10 1.78895 -0.00080 0.00030 -0.00495 -0.00470 1.78425 A11 1.93619 0.00020 -0.00217 -0.00301 -0.00516 1.93103 A12 1.94725 -0.00017 -0.00288 0.01165 0.00888 1.95613 A13 2.02336 0.00216 0.00014 0.00782 0.00791 2.03127 A14 1.88871 -0.00157 0.00272 -0.02492 -0.02226 1.86645 A15 1.89158 -0.00103 0.00276 -0.00753 -0.00499 1.88659 A16 1.88866 -0.00061 -0.00285 -0.00051 -0.00333 1.88532 A17 1.91703 0.00049 -0.00236 0.02236 0.01994 1.93697 A18 1.84629 0.00041 -0.00054 0.00164 0.00110 1.84740 A19 1.93813 -0.00064 -0.00007 -0.00442 -0.00449 1.93363 A20 1.91171 0.00065 0.00165 -0.00071 0.00095 1.91266 A21 1.98192 -0.00034 0.00108 -0.00427 -0.00319 1.97874 A22 1.87912 -0.00019 -0.00032 -0.00144 -0.00176 1.87737 A23 1.87383 0.00045 -0.00071 0.00360 0.00288 1.87671 A24 1.87528 0.00009 -0.00182 0.00776 0.00595 1.88123 A25 1.90886 0.00068 0.00214 -0.00177 0.00038 1.90924 A26 1.98386 -0.00070 0.00098 -0.00603 -0.00506 1.97880 A27 1.93763 -0.00127 -0.00075 -0.00587 -0.00664 1.93100 A28 1.86901 0.00027 -0.00152 0.00796 0.00645 1.87547 A29 1.88379 0.00014 -0.00032 0.00056 0.00023 1.88402 A30 1.87694 0.00097 -0.00066 0.00598 0.00530 1.88224 A31 1.98613 0.00071 -0.00150 0.01441 0.01295 1.99909 A32 1.93711 0.00025 0.00383 -0.01173 -0.00788 1.92923 A33 1.67662 -0.00052 -0.00128 0.00009 -0.00129 1.67533 A34 1.86612 -0.00068 -0.00252 0.00353 0.00096 1.86708 A35 2.03611 0.00003 0.00469 -0.01229 -0.00755 2.02856 A36 1.95926 0.00032 -0.00275 0.00528 0.00251 1.96176 A37 2.05782 -0.00081 0.00011 -0.00398 -0.00415 2.05367 A38 2.04571 0.00257 0.00309 -0.00041 0.00242 2.04813 A39 2.16823 -0.00174 -0.00254 0.00935 0.00674 2.17497 A40 1.81240 0.00199 0.00280 0.01096 0.01390 1.82630 A41 1.95428 -0.00037 0.00084 -0.00308 -0.00222 1.95206 A42 1.83811 -0.00272 -0.00521 -0.01227 -0.01756 1.82055 A43 1.98417 0.00008 0.00077 -0.00360 -0.00293 1.98124 A44 1.98363 -0.00040 -0.00126 0.00658 0.00541 1.98903 A45 1.88613 0.00116 0.00152 0.00078 0.00227 1.88840 A46 1.91134 -0.00056 0.00087 -0.00938 -0.00848 1.90286 A47 1.93406 0.00061 0.00083 0.00168 0.00250 1.93656 A48 1.90865 -0.00043 -0.00095 -0.00115 -0.00214 1.90651 A49 1.93706 -0.00018 0.00125 -0.00354 -0.00231 1.93475 A50 1.91079 0.00015 -0.00094 0.00078 -0.00018 1.91061 A51 1.86116 0.00042 -0.00120 0.01218 0.01097 1.87213 A52 1.96072 0.00157 0.00019 0.00063 0.00077 1.96149 A53 1.93336 0.00064 -0.00342 0.02127 0.01787 1.95123 A54 1.89596 -0.00015 -0.00179 0.00645 0.00465 1.90061 A55 1.91300 -0.00171 0.00383 -0.02019 -0.01637 1.89663 A56 1.89813 -0.00108 0.00231 -0.01825 -0.01594 1.88219 A57 1.85946 0.00067 -0.00131 0.01016 0.00868 1.86814 A58 1.95810 -0.00109 0.00076 -0.00940 -0.00873 1.94937 A59 1.89671 -0.00206 -0.00186 -0.00911 -0.01094 1.88577 A60 1.88850 -0.00054 -0.00508 -0.00281 -0.00793 1.88057 A61 1.97622 0.00454 0.00372 0.03091 0.03474 2.01096 A62 1.86650 0.00039 0.00318 -0.00290 0.00028 1.86678 A63 1.87388 -0.00141 -0.00140 -0.00781 -0.00939 1.86450 A64 2.03842 -0.00173 -0.00081 -0.00183 -0.00258 2.03584 A65 2.04695 -0.00294 0.00216 -0.01584 -0.01379 2.03316 A66 1.78010 0.00051 -0.00077 -0.01283 -0.01374 1.76636 A67 1.90195 0.00589 0.00405 0.03092 0.03505 1.93700 A68 1.82328 -0.00238 -0.00209 -0.02462 -0.02708 1.79619 A69 1.84286 0.00020 -0.00452 0.02076 0.01638 1.85923 A70 2.00285 0.00277 0.00299 -0.00088 0.00212 2.00497 A71 1.90601 -0.00157 0.00433 -0.02520 -0.02086 1.88515 A72 1.86777 -0.00025 0.00225 -0.00113 0.00104 1.86881 A73 1.91262 -0.00118 -0.00084 -0.00384 -0.00460 1.90801 A74 1.92907 -0.00111 -0.00689 0.01349 0.00659 1.93566 A75 1.83791 0.00125 -0.00260 0.01916 0.01672 1.85463 A76 2.16998 0.00283 -0.00025 0.02307 0.02304 2.19302 A77 2.03159 -0.00082 -0.00212 -0.00149 -0.00371 2.02788 A78 2.07481 -0.00205 0.00211 -0.02122 -0.01921 2.05560 A79 2.16831 -0.00212 -0.00161 -0.00097 -0.00276 2.16554 A80 1.86947 -0.00041 0.00089 -0.01142 -0.01090 1.85857 A81 2.20022 0.00267 0.00012 0.02033 0.02070 2.22091 A82 1.81171 0.00048 -0.00038 0.00070 0.00009 1.81180 A83 1.92700 -0.00026 0.00006 0.00103 0.00120 1.92819 A84 1.95887 0.00033 0.00340 -0.00676 -0.00331 1.95556 A85 1.94554 0.00040 -0.00170 0.00582 0.00410 1.94964 A86 1.95278 -0.00097 -0.00214 0.00228 0.00028 1.95306 A87 1.86938 0.00002 0.00065 -0.00283 -0.00217 1.86721 A88 1.81072 -0.00001 0.00065 -0.00060 -0.00017 1.81055 A89 1.96526 -0.00025 0.00157 -0.00760 -0.00595 1.95931 A90 1.91720 0.00004 0.00143 -0.00568 -0.00421 1.91299 A91 1.96193 -0.00046 0.00095 -0.00668 -0.00564 1.95629 A92 1.94785 -0.00010 -0.00267 0.00329 0.00065 1.94850 A93 1.86244 0.00074 -0.00190 0.01634 0.01443 1.87686 A94 1.93851 -0.00008 0.00122 -0.00511 -0.00389 1.93462 A95 1.91203 -0.00067 0.00275 -0.01116 -0.00842 1.90361 A96 1.98015 -0.00003 -0.00001 0.00080 0.00080 1.98094 A97 1.86971 0.00013 -0.00124 0.00221 0.00097 1.87067 A98 1.88966 0.00002 -0.00074 0.00178 0.00104 1.89070 A99 1.86935 0.00067 -0.00226 0.01228 0.01003 1.87938 A100 1.70947 0.00026 0.00120 0.00240 0.00313 1.71260 A101 1.89398 -0.00002 -0.00028 0.00342 0.00308 1.89706 A102 1.91847 -0.00027 -0.00150 0.00427 0.00276 1.92122 A103 1.88946 -0.00022 0.00229 -0.01507 -0.01273 1.87674 A104 1.92557 0.00042 0.00214 -0.00517 -0.00307 1.92250 A105 1.94897 -0.00050 -0.00150 0.00211 0.00065 1.94961 A106 1.88709 0.00058 -0.00113 0.01029 0.00914 1.89623 A107 1.86740 -0.00014 -0.00082 -0.00254 -0.00348 1.86392 A108 1.94785 0.00065 -0.00108 0.00619 0.00507 1.95292 A109 1.93856 -0.00030 0.00156 -0.00275 -0.00116 1.93740 A110 1.89345 -0.00041 0.00237 -0.01468 -0.01223 1.88122 A111 1.92579 -0.00023 -0.00107 0.00373 0.00265 1.92845 A112 1.89052 0.00041 -0.00092 0.00957 0.00862 1.89914 A113 1.67489 0.00172 0.00172 -0.00044 0.00089 1.67578 D1 1.35772 -0.00064 0.00386 -0.02633 -0.02245 1.33527 D2 -0.64746 -0.00068 0.00086 -0.02787 -0.02690 -0.67436 D3 -2.78008 -0.00106 0.00397 -0.04218 -0.03810 -2.81817 D4 -0.91277 0.00017 0.00107 -0.00594 -0.00489 -0.91766 D5 -2.91795 0.00013 -0.00193 -0.00748 -0.00935 -2.92730 D6 1.23262 -0.00025 0.00118 -0.02179 -0.02054 1.21208 D7 -2.90515 -0.00052 0.00533 -0.03136 -0.02608 -2.93123 D8 1.37286 -0.00056 0.00233 -0.03290 -0.03054 1.34232 D9 -0.75976 -0.00094 0.00544 -0.04721 -0.04173 -0.80149 D10 1.20365 0.00030 0.00057 -0.03396 -0.03334 1.17031 D11 -2.10461 0.00072 0.00649 0.00175 0.00832 -2.09629 D12 -2.81740 -0.00085 0.00356 -0.05793 -0.05435 -2.87175 D13 0.15752 -0.00043 0.00949 -0.02222 -0.01269 0.14483 D14 -0.83350 -0.00061 -0.00180 -0.03429 -0.03604 -0.86954 D15 2.14142 -0.00020 0.00413 0.00143 0.00561 2.14704 D16 0.91986 -0.00061 0.00127 -0.01264 -0.01129 0.90857 D17 3.02570 -0.00081 -0.00028 -0.00653 -0.00676 3.01894 D18 -1.22137 -0.00063 -0.00283 -0.00425 -0.00701 -1.22838 D19 3.01256 0.00092 0.00374 0.00039 0.00410 3.01666 D20 -1.16478 0.00072 0.00219 0.00650 0.00863 -1.15615 D21 0.87134 0.00090 -0.00036 0.00878 0.00838 0.87971 D22 -1.19005 0.00036 -0.00042 0.00981 0.00942 -1.18063 D23 0.91579 0.00016 -0.00196 0.01592 0.01396 0.92975 D24 2.95190 0.00034 -0.00451 0.01820 0.01370 2.96561 D25 1.47385 -0.00016 0.00362 0.02102 0.02465 1.49850 D26 -0.65196 0.00054 0.00115 0.03365 0.03478 -0.61718 D27 -2.72497 -0.00026 0.00156 0.02178 0.02329 -2.70169 D28 -0.64794 -0.00035 -0.00119 0.02027 0.01911 -0.62883 D29 -2.77376 0.00035 -0.00367 0.03290 0.02924 -2.74451 D30 1.43641 -0.00045 -0.00326 0.02103 0.01775 1.45416 D31 -2.72075 -0.00004 0.00247 0.02116 0.02373 -2.69702 D32 1.43662 0.00066 -0.00001 0.03380 0.03386 1.47048 D33 -0.63639 -0.00014 0.00040 0.02192 0.02236 -0.61403 D34 -1.41331 -0.00124 -0.00540 -0.00391 -0.00922 -1.42253 D35 0.73453 -0.00007 -0.00209 -0.00296 -0.00506 0.72946 D36 2.78020 -0.00049 -0.00292 -0.01092 -0.01377 2.76644 D37 2.74536 -0.00071 -0.00387 0.01070 0.00689 2.75225 D38 -1.39000 0.00046 -0.00055 0.01164 0.01105 -1.37894 D39 0.65568 0.00004 -0.00139 0.00369 0.00235 0.65803 D40 0.75089 0.00015 -0.00620 0.02541 0.01922 0.77011 D41 2.89872 0.00131 -0.00288 0.02636 0.02338 2.92211 D42 -1.33879 0.00089 -0.00372 0.01840 0.01468 -1.32411 D43 -0.97484 0.00043 -0.00066 0.00054 -0.00001 -0.97486 D44 1.16778 0.00023 0.00211 -0.00918 -0.00700 1.16078 D45 -3.06865 0.00085 0.00055 0.00600 0.00662 -3.06204 D46 1.14971 -0.00061 0.00077 -0.02706 -0.02624 1.12346 D47 -2.99086 -0.00082 0.00354 -0.03678 -0.03323 -3.02408 D48 -0.94410 -0.00020 0.00198 -0.02160 -0.01961 -0.96372 D49 -3.12578 -0.00021 -0.00253 -0.01351 -0.01608 3.14132 D50 -0.98316 -0.00041 0.00024 -0.02322 -0.02307 -1.00622 D51 1.06360 0.00021 -0.00132 -0.00805 -0.00945 1.05414 D52 -3.07342 0.00011 0.00094 -0.00495 -0.00397 -3.07739 D53 1.06457 -0.00018 -0.00115 -0.00193 -0.00307 1.06149 D54 -1.14443 -0.00005 0.00127 -0.00282 -0.00160 -1.14603 D55 1.13657 0.00032 0.00032 0.00000 0.00037 1.13694 D56 -1.00862 0.00004 -0.00177 0.00302 0.00126 -1.00736 D57 3.06557 0.00016 0.00065 0.00213 0.00273 3.06830 D58 -0.95978 -0.00003 0.00074 -0.00657 -0.00579 -0.96557 D59 -3.10498 -0.00031 -0.00135 -0.00356 -0.00489 -3.10987 D60 0.96921 -0.00019 0.00107 -0.00444 -0.00343 0.96579 D61 3.13786 -0.00007 -0.00002 0.00421 0.00415 -3.14117 D62 -0.96992 0.00051 -0.00122 0.01709 0.01590 -0.95402 D63 1.28407 0.00025 0.00098 0.00767 0.00863 1.29270 D64 1.05024 -0.00044 -0.00026 -0.00073 -0.00101 1.04923 D65 -3.05755 0.00014 -0.00145 0.01215 0.01074 -3.04681 D66 -0.80356 -0.00011 0.00074 0.00273 0.00347 -0.80009 D67 -1.06847 -0.00025 0.00047 0.00017 0.00061 -1.06787 D68 1.10693 0.00033 -0.00073 0.01306 0.01236 1.11928 D69 -2.92227 0.00008 0.00147 0.00363 0.00509 -2.91718 D70 2.04138 -0.00002 -0.00081 -0.00279 -0.00369 2.03769 D71 -0.79753 -0.00104 0.00097 -0.03211 -0.03100 -0.82853 D72 -0.06155 -0.00054 -0.00014 -0.01492 -0.01515 -0.07670 D73 -2.90046 -0.00157 0.00165 -0.04424 -0.04246 -2.94292 D74 -2.22357 0.00010 0.00199 -0.01428 -0.01243 -2.23600 D75 1.22070 -0.00093 0.00378 -0.04360 -0.03974 1.18097 D76 1.06498 0.00139 -0.00026 0.07947 0.07921 1.14419 D77 -1.06310 0.00047 -0.00372 0.07794 0.07426 -0.98884 D78 3.05267 -0.00084 -0.00540 0.07441 0.06909 3.12176 D79 -1.91101 0.00128 -0.00598 0.04430 0.03825 -1.87275 D80 2.24410 0.00035 -0.00944 0.04277 0.03330 2.27740 D81 0.07669 -0.00096 -0.01111 0.03924 0.02813 0.10482 D82 -0.59803 0.00094 0.00456 0.00005 0.00455 -0.59348 D83 -2.90338 -0.00316 -0.00381 -0.02936 -0.03306 -2.93644 D84 1.37705 -0.00237 0.00123 -0.03868 -0.03756 1.33949 D85 1.44931 0.00330 0.00937 0.00953 0.01888 1.46819 D86 -0.85605 -0.00081 0.00100 -0.01988 -0.01873 -0.87477 D87 -2.85880 -0.00001 0.00604 -0.02919 -0.02324 -2.88203 D88 -2.61466 0.00374 0.00951 0.01617 0.02566 -2.58901 D89 1.36317 -0.00036 0.00114 -0.01324 -0.01195 1.35121 D90 -0.63958 0.00043 0.00618 -0.02256 -0.01646 -0.65604 D91 0.97664 0.00036 0.00208 -0.02724 -0.02520 0.95144 D92 -1.08537 0.00067 0.00107 -0.01986 -0.01883 -1.10420 D93 3.10997 0.00030 0.00202 -0.02818 -0.02619 3.08378 D94 -0.99564 -0.00021 0.00232 -0.03624 -0.03392 -1.02956 D95 -3.05764 0.00010 0.00131 -0.02886 -0.02756 -3.08520 D96 1.13770 -0.00027 0.00226 -0.03718 -0.03492 1.10278 D97 3.06802 -0.00093 0.00104 -0.03698 -0.03590 3.03212 D98 1.00602 -0.00062 0.00003 -0.02960 -0.02954 0.97648 D99 -1.08183 -0.00099 0.00098 -0.03792 -0.03690 -1.11873 D100 1.07265 0.00070 0.00121 0.01350 0.01471 1.08735 D101 -3.06464 0.00009 0.00378 0.00339 0.00714 -3.05750 D102 -1.02799 0.00117 -0.00059 0.03161 0.03105 -0.99694 D103 -1.06819 0.00044 -0.00132 0.02014 0.01881 -1.04938 D104 1.07771 -0.00018 0.00125 0.01003 0.01125 1.08896 D105 3.11436 0.00091 -0.00312 0.03825 0.03516 -3.13367 D106 -3.11804 -0.00007 0.00000 0.00684 0.00684 -3.11120 D107 -0.97214 -0.00068 0.00257 -0.00327 -0.00072 -0.97286 D108 1.06451 0.00040 -0.00181 0.02495 0.02318 1.08769 D109 -0.94954 -0.00118 0.00141 -0.02143 -0.02003 -0.96956 D110 1.24922 0.00237 0.00538 0.00504 0.01046 1.25968 D111 -3.00446 -0.00068 0.00031 -0.01058 -0.01041 -3.01487 D112 -3.10684 -0.00186 0.00289 -0.03454 -0.03159 -3.13843 D113 -0.90809 0.00169 0.00685 -0.00807 -0.00110 -0.90919 D114 1.12141 -0.00136 0.00178 -0.02368 -0.02197 1.09944 D115 1.14984 -0.00111 0.00086 -0.02526 -0.02440 1.12544 D116 -2.93459 0.00245 0.00482 0.00121 0.00609 -2.92850 D117 -0.90509 -0.00061 -0.00024 -0.01440 -0.01478 -0.91987 D118 0.71370 -0.00021 -0.00432 0.01247 0.00813 0.72182 D119 3.08343 -0.00004 0.00283 0.02002 0.02303 3.10646 D120 -1.23683 0.00153 -0.00170 0.04489 0.04296 -1.19387 D121 -1.44111 -0.00011 -0.00538 0.00812 0.00273 -1.43838 D122 0.92862 0.00006 0.00177 0.01567 0.01763 0.94625 D123 2.89155 0.00163 -0.00276 0.04055 0.03756 2.92911 D124 2.78167 -0.00124 -0.00811 0.00188 -0.00623 2.77544 D125 -1.13179 -0.00107 -0.00096 0.00943 0.00868 -1.12311 D126 0.83114 0.00050 -0.00549 0.03430 0.02861 0.85975 D127 2.06174 -0.00121 -0.00471 -0.05933 -0.06395 1.99779 D128 -2.03325 -0.00095 -0.00247 -0.05634 -0.05876 -2.09201 D129 0.02285 0.00126 0.00279 -0.04708 -0.04424 -0.02138 D130 -1.65017 0.00205 0.00287 0.05922 0.06209 -1.58808 D131 2.52026 0.00342 0.00307 0.07360 0.07661 2.59688 D132 0.39409 -0.00140 -0.00240 0.04292 0.04047 0.43457 D133 -0.32213 0.00121 -0.00367 0.03112 0.02745 -0.29468 D134 1.83284 0.00042 0.00119 0.00569 0.00690 1.83973 D135 -2.46923 0.00098 0.00155 0.01519 0.01674 -2.45249 D136 -2.68761 0.00041 -0.00953 0.01639 0.00703 -2.68058 D137 -0.53264 -0.00037 -0.00467 -0.00904 -0.01353 -0.54616 D138 1.44848 0.00019 -0.00431 0.00046 -0.00368 1.44480 D139 1.64559 0.00046 -0.00660 0.02105 0.01422 1.65982 D140 -2.48262 -0.00033 -0.00174 -0.00438 -0.00633 -2.48895 D141 -0.50150 0.00023 -0.00138 0.00512 0.00351 -0.49799 D142 1.70427 -0.00048 -0.00116 -0.00260 -0.00377 1.70051 D143 -1.31044 -0.00002 0.00091 -0.00428 -0.00338 -1.31382 D144 -0.44717 0.00050 -0.00861 0.03432 0.02565 -0.42152 D145 2.82131 0.00096 -0.00654 0.03265 0.02603 2.84734 D146 -2.46508 0.00032 -0.00145 0.00560 0.00423 -2.46085 D147 0.80340 0.00078 0.00062 0.00393 0.00461 0.80801 D148 -2.70917 0.00167 0.00468 0.00081 0.00542 -2.70376 D149 0.07227 0.00212 0.00260 0.02927 0.03187 0.10414 D150 0.30262 0.00130 0.00222 0.00395 0.00613 0.30875 D151 3.08406 0.00175 0.00014 0.03241 0.03259 3.11665 D152 0.42237 0.00106 -0.00094 0.04181 0.04076 0.46313 D153 -1.66462 0.00044 0.00124 0.03406 0.03529 -1.62933 D154 2.53431 0.00037 -0.00196 0.04139 0.03940 2.57371 D155 -2.40944 0.00110 0.00129 0.01671 0.01783 -2.39161 D156 1.78676 0.00048 0.00347 0.00896 0.01236 1.79911 D157 -0.29750 0.00041 0.00028 0.01628 0.01647 -0.28103 D158 0.14923 0.00000 0.00128 -0.03518 -0.03394 0.11529 D159 2.27727 -0.00056 0.00416 -0.04842 -0.04427 2.23300 D160 -1.91405 0.00000 0.00053 -0.02974 -0.02918 -1.94323 D161 2.22354 0.00018 0.00030 -0.03066 -0.03042 2.19312 D162 -1.93162 -0.00038 0.00318 -0.04389 -0.04075 -1.97236 D163 0.16026 0.00018 -0.00044 -0.02521 -0.02566 0.13459 D164 -1.96680 -0.00018 -0.00143 -0.02870 -0.03017 -1.99697 D165 0.16124 -0.00074 0.00145 -0.04194 -0.04050 0.12074 D166 2.25311 -0.00018 -0.00217 -0.02326 -0.02541 2.22769 D167 -0.54816 -0.00094 -0.00212 0.03394 0.03191 -0.51625 D168 1.55902 -0.00061 -0.00059 0.03232 0.03175 1.59077 D169 -2.66642 -0.00019 -0.00150 0.03832 0.03685 -2.62957 D170 0.89017 -0.00038 -0.00028 -0.00860 -0.00897 0.88121 D171 2.95893 -0.00060 0.00149 -0.02451 -0.02310 2.93583 D172 -1.21262 0.00017 0.00065 -0.00995 -0.00935 -1.22198 D173 -1.21261 -0.00028 0.00045 -0.01285 -0.01241 -1.22502 D174 0.85615 -0.00050 0.00222 -0.02876 -0.02655 0.82961 D175 2.96778 0.00027 0.00138 -0.01420 -0.01280 2.95498 D176 2.97145 -0.00097 0.00145 -0.02374 -0.02231 2.94914 D177 -1.24298 -0.00119 0.00322 -0.03964 -0.03645 -1.27943 D178 0.86865 -0.00042 0.00238 -0.02509 -0.02270 0.84595 D179 -0.78305 0.00041 0.00143 -0.02503 -0.02363 -0.80668 D180 -2.88686 -0.00005 0.00189 -0.02285 -0.02102 -2.90788 D181 1.32786 -0.00017 0.00220 -0.02778 -0.02564 1.30222 Item Value Threshold Converged? Maximum Force 0.010123 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.426130 0.001800 NO RMS Displacement 0.078391 0.001200 NO Predicted change in Energy=-2.523280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.375084 0.545172 -1.794124 2 6 0 -2.449325 1.331698 -0.955570 3 6 0 -3.389259 0.079265 -0.963482 4 6 0 0.804675 2.781992 -0.372038 5 6 0 -4.018623 0.414777 1.547432 6 6 0 -4.657333 -1.683292 0.399428 7 6 0 -3.585512 -0.567434 0.454874 8 6 0 -0.930015 1.091017 -0.850748 9 6 0 -0.029165 1.630185 0.291057 10 6 0 2.032361 2.356272 -1.172235 11 6 0 2.946347 1.522870 -0.276151 12 6 0 2.271033 0.226228 0.205998 13 6 0 0.908310 0.517796 0.940189 14 6 0 0.206259 -0.823808 1.381558 15 6 0 -1.289453 -0.743630 1.505444 16 6 0 -2.171849 -1.125205 0.572340 17 6 0 -1.873748 -1.829890 -0.746348 18 6 0 -2.786067 -1.092394 -1.777730 19 1 0 1.228757 1.020184 1.861595 20 6 0 -0.806766 2.327405 1.426537 21 16 0 2.156716 -0.957632 -1.266011 22 6 0 3.289877 -2.260493 -0.639917 23 6 0 4.329237 -1.610054 0.265618 24 16 0 3.412919 -0.581020 1.467496 25 1 0 -2.790553 2.047770 -0.209009 26 1 0 -2.569255 1.808712 -1.934877 27 1 0 -4.350526 0.413554 -1.372323 28 1 0 1.139485 3.441198 0.437965 29 1 0 0.124777 3.384310 -0.986713 30 1 0 -4.073918 -0.085389 2.520046 31 1 0 -5.016813 0.802434 1.317918 32 1 0 -3.347281 1.266284 1.654031 33 1 0 -4.779168 -2.119925 1.395560 34 1 0 -4.402773 -2.494710 -0.284852 35 1 0 -5.625581 -1.273838 0.089439 36 1 0 1.742325 1.793255 -2.063399 37 1 0 2.569759 3.249978 -1.512361 38 1 0 3.881831 1.264082 -0.779102 39 1 0 3.210599 2.114108 0.610168 40 1 0 0.467185 -1.594741 0.657131 41 1 0 0.660525 -1.127362 2.328802 42 1 0 -1.671091 -0.228166 2.382704 43 1 0 -2.120847 -2.896641 -0.675951 44 1 0 -0.821190 -1.764460 -1.015697 45 1 0 -2.226095 -0.746344 -2.646218 46 1 0 -3.589430 -1.739110 -2.140103 47 1 0 -1.382075 3.174468 1.041364 48 1 0 -0.094571 2.725227 2.155660 49 1 0 -1.486474 1.665292 1.956414 50 1 0 2.724609 -3.014494 -0.083980 51 1 0 3.752902 -2.740056 -1.508476 52 1 0 4.901439 -2.353191 0.829573 53 1 0 5.024049 -0.995188 -0.313598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4287124 0.1728022 0.1591042 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.2793539180 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2564.1976404318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014663 0.002007 -0.001853 Ang= 1.71 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 5.75D-15 for 2911 1790. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 2907 689. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88348234 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0067 D1PCM: C-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 8 -0.003124143 -0.000835218 0.003219506 2 6 -0.001855108 -0.001081630 -0.001952190 3 6 0.000507939 -0.001225100 0.000808104 4 6 -0.000437274 -0.000709447 -0.000307429 5 6 -0.000793376 0.000900483 -0.000415652 6 6 0.000542885 -0.000184417 0.000179962 7 6 0.000584671 -0.000536457 -0.000777777 8 6 0.005362984 -0.000702162 0.001424823 9 6 -0.000740744 0.001813760 -0.000291292 10 6 0.000381469 0.000420968 -0.000379495 11 6 -0.000073255 -0.000032353 -0.000119142 12 6 0.001567114 0.000789414 -0.001014237 13 6 -0.001355818 -0.000830824 -0.000019302 14 6 -0.000331502 0.001181953 -0.000032792 15 6 0.000467010 -0.001375963 0.001046397 16 6 0.000143479 0.001630678 0.002165311 17 6 -0.001125877 -0.000893617 -0.000650992 18 6 0.000330591 0.000056106 -0.000029630 19 1 0.000123691 -0.001169171 0.000553411 20 6 0.000341627 0.000098750 -0.000671546 21 16 0.002713564 0.001846567 -0.000772806 22 6 0.001514784 -0.001478164 0.000280391 23 6 -0.001177986 0.000337244 0.001290478 24 16 -0.000731793 0.002114612 0.000220628 25 1 0.000047177 0.000678167 -0.000318226 26 1 -0.000149563 -0.000120983 -0.000240503 27 1 0.000563682 0.000018530 -0.000030290 28 1 -0.000305523 -0.000600586 0.000114326 29 1 -0.000370612 -0.000268062 -0.000106087 30 1 0.000086150 0.000104917 0.000207990 31 1 0.000141960 -0.000148902 -0.000556388 32 1 0.000267462 0.001118369 -0.000243826 33 1 0.000331927 0.000421071 0.000090398 34 1 0.000413509 0.000223788 -0.000389981 35 1 -0.000103064 -0.000356622 -0.000135797 36 1 0.000332172 0.000328731 0.000243420 37 1 0.000190823 0.000392832 0.000134569 38 1 -0.000780624 -0.000227173 -0.000324961 39 1 -0.000329671 0.000068040 -0.000419461 40 1 -0.001059745 -0.000079561 0.001301597 41 1 0.000411741 0.000738098 -0.000372166 42 1 0.000078470 -0.000247647 0.000403048 43 1 0.000047499 0.000293369 -0.000958572 44 1 -0.001121183 -0.000574083 0.000531897 45 1 0.000144012 -0.001014278 -0.000358313 46 1 0.000070901 -0.000393893 0.000508817 47 1 -0.000135330 0.000102319 -0.000410545 48 1 0.000406458 0.000156045 -0.000565144 49 1 -0.001439973 -0.000932777 -0.000243165 50 1 -0.000562511 0.000476614 -0.000214456 51 1 -0.000430130 -0.000352190 -0.000501676 52 1 0.000170899 0.000304836 -0.000494622 53 1 0.000248158 -0.000244978 -0.000406612 ------------------------------------------------------------------- Cartesian Forces: Max 0.005362984 RMS 0.000934357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004621712 RMS 0.000831457 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.59D-03 DEPred=-2.52D-03 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 8.4853D-01 1.1224D+00 Trust test= 6.31D-01 RLast= 3.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00261 0.00277 0.00327 Eigenvalues --- 0.00340 0.00390 0.00455 0.00546 0.00725 Eigenvalues --- 0.00920 0.00924 0.01258 0.01396 0.01639 Eigenvalues --- 0.01727 0.02166 0.02261 0.02655 0.03081 Eigenvalues --- 0.03268 0.03603 0.03916 0.04038 0.04042 Eigenvalues --- 0.04117 0.04231 0.04301 0.04460 0.04568 Eigenvalues --- 0.04789 0.04833 0.04891 0.04954 0.04964 Eigenvalues --- 0.05047 0.05150 0.05203 0.05220 0.05363 Eigenvalues --- 0.05460 0.05591 0.05603 0.05632 0.05645 Eigenvalues --- 0.05791 0.05862 0.05873 0.06121 0.06233 Eigenvalues --- 0.06425 0.06822 0.06888 0.07393 0.07682 Eigenvalues --- 0.07816 0.07850 0.08145 0.08264 0.08672 Eigenvalues --- 0.08923 0.09222 0.09392 0.09683 0.09720 Eigenvalues --- 0.09949 0.10102 0.10324 0.10448 0.10843 Eigenvalues --- 0.10969 0.11084 0.11223 0.11985 0.12479 Eigenvalues --- 0.12871 0.13708 0.14802 0.15485 0.15798 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16034 0.17034 Eigenvalues --- 0.18548 0.18906 0.19296 0.20367 0.20652 Eigenvalues --- 0.21118 0.21672 0.21999 0.23424 0.23991 Eigenvalues --- 0.24613 0.24805 0.24953 0.25351 0.25425 Eigenvalues --- 0.25555 0.26032 0.26680 0.27016 0.27316 Eigenvalues --- 0.27561 0.27751 0.27940 0.28781 0.28874 Eigenvalues --- 0.29238 0.29290 0.29680 0.30053 0.31485 Eigenvalues --- 0.33075 0.33317 0.33600 0.33711 0.33770 Eigenvalues --- 0.33787 0.33826 0.33840 0.33958 0.33965 Eigenvalues --- 0.34020 0.34021 0.34039 0.34064 0.34077 Eigenvalues --- 0.34105 0.34131 0.34158 0.34205 0.34209 Eigenvalues --- 0.34335 0.34349 0.34357 0.34378 0.34421 Eigenvalues --- 0.34752 0.34989 0.35162 0.35188 0.35540 Eigenvalues --- 0.36216 0.53805 0.87680 RFO step: Lambda=-1.83487672D-03 EMin= 2.29702966D-03 Quartic linear search produced a step of -0.22153. Iteration 1 RMS(Cart)= 0.05932418 RMS(Int)= 0.00102281 Iteration 2 RMS(Cart)= 0.00197596 RMS(Int)= 0.00016786 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00016786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31123 0.00430 0.00083 0.00296 0.00379 2.31502 R2 2.95917 0.00105 -0.00332 0.01059 0.00731 2.96649 R3 2.91362 0.00059 0.00040 0.00045 0.00092 2.91454 R4 2.05846 0.00020 0.00002 0.00025 0.00027 2.05873 R5 2.07093 0.00010 0.00054 -0.00088 -0.00033 2.07059 R6 2.96902 0.00096 -0.00253 0.00784 0.00517 2.97419 R7 2.92732 -0.00009 -0.00226 0.00402 0.00180 2.92912 R8 2.07262 -0.00015 0.00031 -0.00124 -0.00093 2.07169 R9 2.96491 0.00054 -0.00126 0.00433 0.00297 2.96788 R10 2.88378 -0.00085 -0.00034 -0.00473 -0.00513 2.87865 R11 2.07247 0.00029 -0.00002 0.00106 0.00104 2.07350 R12 2.07257 0.00013 0.00015 0.00006 0.00021 2.07278 R13 2.89443 0.00048 0.00013 0.00156 0.00169 2.89613 R14 2.06940 0.00006 0.00016 -0.00018 -0.00003 2.06938 R15 2.06952 0.00018 0.00002 0.00054 0.00056 2.07008 R16 2.05896 -0.00092 0.00036 -0.00350 -0.00314 2.05582 R17 2.92573 0.00059 0.00020 0.00103 0.00123 2.92696 R18 2.06817 0.00026 0.00003 0.00083 0.00086 2.06903 R19 2.06270 -0.00039 0.00053 -0.00225 -0.00172 2.06097 R20 2.07117 -0.00018 0.00024 -0.00116 -0.00092 2.07025 R21 2.88042 0.00131 -0.00010 0.00299 0.00283 2.88325 R22 2.93118 -0.00153 -0.00058 -0.00306 -0.00346 2.92772 R23 3.01033 -0.00032 -0.00066 0.00709 0.00658 3.01691 R24 2.91538 0.00129 0.00096 0.00155 0.00250 2.91789 R25 2.88634 -0.00055 -0.00040 -0.00255 -0.00300 2.88333 R26 2.06602 0.00027 0.00062 -0.00138 -0.00075 2.06526 R27 2.07284 -0.00040 0.00027 -0.00176 -0.00149 2.07135 R28 2.90907 0.00128 0.00024 0.00260 0.00293 2.91200 R29 2.06583 0.00019 0.00040 -0.00012 0.00028 2.06611 R30 2.07436 0.00013 0.00020 -0.00009 0.00011 2.07447 R31 2.97658 -0.00462 -0.00536 0.00738 0.00209 2.97867 R32 3.57623 -0.00051 -0.00558 0.01217 0.00638 3.58261 R33 3.55898 -0.00156 -0.00067 -0.00690 -0.00774 3.55124 R34 2.98049 -0.00030 -0.00602 0.02316 0.01716 2.99765 R35 2.07360 0.00054 0.00059 0.00016 0.00075 2.07435 R36 2.84021 -0.00228 -0.00059 -0.00290 -0.00354 2.83667 R37 2.05903 0.00143 0.00103 0.00003 0.00106 2.06009 R38 2.06644 -0.00014 0.00107 -0.00309 -0.00202 2.06442 R39 2.53174 -0.00049 -0.00034 0.00202 0.00149 2.53323 R40 2.05358 -0.00028 0.00044 -0.00203 -0.00159 2.05199 R41 2.88106 -0.00082 -0.00064 0.00164 0.00094 2.88200 R42 2.95183 -0.00160 -0.00257 0.00045 -0.00215 2.94968 R43 2.07351 -0.00046 -0.00020 -0.00063 -0.00083 2.07269 R44 2.05686 0.00116 0.00083 0.00004 0.00087 2.05773 R45 2.05936 -0.00001 0.00055 -0.00124 -0.00069 2.05867 R46 2.06573 -0.00021 0.00061 -0.00193 -0.00133 2.06440 R47 2.06738 0.00041 0.00002 0.00112 0.00114 2.06852 R48 2.06759 0.00011 0.00022 0.00000 0.00022 2.06781 R49 2.05378 -0.00172 0.00093 -0.00716 -0.00622 2.04756 R50 3.47087 0.00016 -0.00367 0.01039 0.00680 3.47768 R51 2.88041 -0.00095 -0.00090 -0.00114 -0.00184 2.87857 R52 2.06760 -0.00031 0.00009 -0.00074 -0.00065 2.06695 R53 2.06903 -0.00024 0.00010 -0.00096 -0.00086 2.06817 R54 3.45518 -0.00026 -0.00277 0.00385 0.00120 3.45638 R55 2.06812 -0.00029 0.00004 -0.00084 -0.00079 2.06732 R56 2.06691 -0.00011 0.00024 -0.00080 -0.00056 2.06635 A1 2.05666 -0.00242 0.00004 -0.01693 -0.01705 2.03960 A2 1.91899 0.00090 0.00251 -0.00333 -0.00073 1.91827 A3 1.85244 0.00006 -0.00126 0.00741 0.00611 1.85855 A4 1.94411 0.00144 0.00094 0.00836 0.00927 1.95339 A5 1.80960 0.00044 0.00133 -0.00334 -0.00191 1.80769 A6 1.86715 -0.00039 -0.00447 0.01074 0.00623 1.87338 A7 1.98190 0.00228 -0.00016 0.00516 0.00484 1.98674 A8 1.95397 -0.00200 -0.00331 -0.00489 -0.00816 1.94581 A9 1.85896 -0.00006 0.00299 -0.00162 0.00149 1.86044 A10 1.78425 0.00014 0.00104 -0.00057 0.00055 1.78480 A11 1.93103 -0.00095 0.00114 -0.00617 -0.00499 1.92604 A12 1.95613 0.00062 -0.00197 0.00839 0.00636 1.96249 A13 2.03127 -0.00171 -0.00175 -0.00481 -0.00670 2.02457 A14 1.86645 0.00083 0.00493 -0.00328 0.00166 1.86811 A15 1.88659 0.00090 0.00111 0.00005 0.00130 1.88789 A16 1.88532 0.00060 0.00074 -0.00154 -0.00074 1.88458 A17 1.93697 -0.00021 -0.00442 0.00798 0.00360 1.94057 A18 1.84740 -0.00026 -0.00024 0.00174 0.00150 1.84889 A19 1.93363 -0.00053 0.00100 -0.00531 -0.00431 1.92932 A20 1.91266 0.00068 -0.00021 0.00459 0.00438 1.91704 A21 1.97874 0.00065 0.00071 0.00210 0.00280 1.98154 A22 1.87737 -0.00017 0.00039 -0.00281 -0.00241 1.87496 A23 1.87671 0.00005 -0.00064 0.00230 0.00166 1.87838 A24 1.88123 -0.00073 -0.00132 -0.00109 -0.00242 1.87882 A25 1.90924 0.00064 -0.00008 0.00500 0.00491 1.91414 A26 1.97880 0.00069 0.00112 0.00116 0.00228 1.98107 A27 1.93100 -0.00075 0.00147 -0.00899 -0.00751 1.92348 A28 1.87547 -0.00053 -0.00143 0.00174 0.00030 1.87576 A29 1.88402 -0.00010 -0.00005 -0.00148 -0.00152 1.88250 A30 1.88224 0.00001 -0.00117 0.00269 0.00152 1.88376 A31 1.99909 0.00014 -0.00287 0.00478 0.00191 2.00100 A32 1.92923 0.00091 0.00175 0.00164 0.00347 1.93270 A33 1.67533 -0.00101 0.00028 -0.00684 -0.00667 1.66866 A34 1.86708 -0.00144 -0.00021 -0.00870 -0.00896 1.85812 A35 2.02856 0.00157 0.00167 0.01015 0.01186 2.04042 A36 1.96176 0.00001 -0.00056 -0.00024 -0.00074 1.96102 A37 2.05367 0.00058 0.00092 -0.00436 -0.00477 2.04891 A38 2.04813 -0.00120 -0.00054 -0.00281 -0.00471 2.04342 A39 2.17497 0.00052 -0.00149 -0.00180 -0.00432 2.17065 A40 1.82630 -0.00031 -0.00308 0.00114 -0.00203 1.82427 A41 1.95206 0.00054 0.00049 0.00091 0.00138 1.95344 A42 1.82055 -0.00069 0.00389 -0.01541 -0.01146 1.80909 A43 1.98124 -0.00176 0.00065 -0.01638 -0.01578 1.96546 A44 1.98903 0.00133 -0.00120 0.01289 0.01176 2.00080 A45 1.88840 0.00095 -0.00050 0.01615 0.01565 1.90405 A46 1.90286 0.00086 0.00188 -0.01003 -0.00828 1.89458 A47 1.93656 -0.00021 -0.00055 0.00277 0.00228 1.93884 A48 1.90651 -0.00039 0.00047 -0.00132 -0.00085 1.90566 A49 1.93475 -0.00048 0.00051 0.00090 0.00141 1.93616 A50 1.91061 -0.00001 0.00004 0.00005 0.00015 1.91076 A51 1.87213 0.00021 -0.00243 0.00789 0.00543 1.87757 A52 1.96149 -0.00044 -0.00017 0.00156 0.00140 1.96290 A53 1.95123 -0.00037 -0.00396 0.00627 0.00232 1.95355 A54 1.90061 -0.00017 -0.00103 -0.00305 -0.00409 1.89652 A55 1.89663 0.00060 0.00363 -0.00231 0.00128 1.89791 A56 1.88219 0.00047 0.00353 -0.00726 -0.00371 1.87849 A57 1.86814 -0.00005 -0.00192 0.00446 0.00261 1.87075 A58 1.94937 0.00011 0.00193 0.00435 0.00621 1.95558 A59 1.88577 0.00159 0.00242 0.00179 0.00425 1.89002 A60 1.88057 0.00026 0.00176 -0.00470 -0.00288 1.87770 A61 2.01096 -0.00188 -0.00770 0.00991 0.00230 2.01327 A62 1.86678 0.00031 -0.00006 0.00072 0.00087 1.86765 A63 1.86450 -0.00032 0.00208 -0.01394 -0.01223 1.85226 A64 2.03584 0.00055 0.00057 -0.00851 -0.00804 2.02779 A65 2.03316 0.00153 0.00305 -0.00195 0.00078 2.03394 A66 1.76636 -0.00014 0.00304 0.00781 0.01087 1.77723 A67 1.93700 -0.00315 -0.00777 -0.00679 -0.01454 1.92246 A68 1.79619 0.00059 0.00600 -0.00978 -0.00361 1.79259 A69 1.85923 0.00102 -0.00363 0.02456 0.02080 1.88003 A70 2.00497 0.00095 -0.00047 0.02040 0.01967 2.02464 A71 1.88515 -0.00166 0.00462 -0.02383 -0.01913 1.86602 A72 1.86881 0.00102 -0.00023 0.00751 0.00738 1.87619 A73 1.90801 0.00026 0.00102 -0.00889 -0.00759 1.90042 A74 1.93566 -0.00094 -0.00146 -0.00465 -0.00631 1.92935 A75 1.85463 0.00032 -0.00370 0.00857 0.00485 1.85948 A76 2.19302 -0.00216 -0.00510 0.00840 0.00329 2.19631 A77 2.02788 0.00083 0.00082 -0.00141 -0.00061 2.02728 A78 2.05560 0.00131 0.00426 -0.00581 -0.00159 2.05402 A79 2.16554 0.00123 0.00061 0.00003 0.00057 2.16611 A80 1.85857 0.00092 0.00241 -0.00433 -0.00175 1.85683 A81 2.22091 -0.00230 -0.00459 0.00520 0.00057 2.22148 A82 1.81180 -0.00008 -0.00002 0.00045 0.00038 1.81218 A83 1.92819 -0.00033 -0.00026 -0.00343 -0.00368 1.92451 A84 1.95556 0.00051 0.00073 0.00489 0.00564 1.96120 A85 1.94964 -0.00028 -0.00091 -0.00107 -0.00187 1.94777 A86 1.95306 -0.00022 -0.00006 -0.00415 -0.00430 1.94876 A87 1.86721 0.00038 0.00048 0.00312 0.00359 1.87080 A88 1.81055 0.00057 0.00004 -0.00196 -0.00194 1.80861 A89 1.95931 -0.00051 0.00132 -0.00715 -0.00587 1.95343 A90 1.91299 0.00038 0.00093 0.00603 0.00696 1.91995 A91 1.95629 -0.00009 0.00125 -0.00907 -0.00793 1.94836 A92 1.94850 -0.00074 -0.00014 -0.00006 -0.00012 1.94838 A93 1.87686 0.00036 -0.00320 0.01174 0.00856 1.88542 A94 1.93462 0.00005 0.00086 -0.00157 -0.00071 1.93391 A95 1.90361 0.00093 0.00186 0.00141 0.00328 1.90689 A96 1.98094 0.00011 -0.00018 0.00075 0.00057 1.98152 A97 1.87067 -0.00042 -0.00021 -0.00170 -0.00190 1.86877 A98 1.89070 -0.00020 -0.00023 -0.00160 -0.00183 1.88887 A99 1.87938 -0.00053 -0.00222 0.00267 0.00044 1.87982 A100 1.71260 -0.00016 -0.00069 0.00645 0.00454 1.71714 A101 1.89706 0.00034 -0.00068 0.00511 0.00415 1.90120 A102 1.92122 -0.00063 -0.00061 -0.00449 -0.00504 1.91619 A103 1.87674 -0.00010 0.00282 -0.00796 -0.00502 1.87171 A104 1.92250 0.00040 0.00068 0.00278 0.00347 1.92597 A105 1.94961 -0.00023 -0.00014 -0.00280 -0.00282 1.94680 A106 1.89623 0.00019 -0.00203 0.00697 0.00491 1.90114 A107 1.86392 -0.00085 0.00077 -0.00646 -0.00590 1.85803 A108 1.95292 -0.00017 -0.00112 0.00227 0.00124 1.95416 A109 1.93740 0.00101 0.00026 0.00545 0.00567 1.94308 A110 1.88122 0.00015 0.00271 -0.00734 -0.00455 1.87667 A111 1.92845 -0.00013 -0.00059 -0.00153 -0.00206 1.92639 A112 1.89914 -0.00004 -0.00191 0.00690 0.00495 1.90409 A113 1.67578 0.00049 -0.00020 -0.00227 -0.00347 1.67231 D1 1.33527 0.00060 0.00497 0.01032 0.01522 1.35050 D2 -0.67436 0.00028 0.00596 0.01097 0.01688 -0.65748 D3 -2.81817 0.00079 0.00844 0.00466 0.01301 -2.80516 D4 -0.91766 -0.00017 0.00108 0.01669 0.01774 -0.89992 D5 -2.92730 -0.00049 0.00207 0.01734 0.01939 -2.90790 D6 1.21208 0.00002 0.00455 0.01102 0.01553 1.22761 D7 -2.93123 -0.00019 0.00578 0.00175 0.00747 -2.92376 D8 1.34232 -0.00051 0.00676 0.00240 0.00912 1.35145 D9 -0.80149 0.00000 0.00924 -0.00392 0.00526 -0.79623 D10 1.17031 -0.00067 0.00739 0.02360 0.03094 1.20125 D11 -2.09629 -0.00177 -0.00184 -0.06373 -0.06552 -2.16181 D12 -2.87175 -0.00018 0.01204 0.01142 0.02333 -2.84842 D13 0.14483 -0.00128 0.00281 -0.07590 -0.07313 0.07171 D14 -0.86954 0.00025 0.00798 0.02585 0.03375 -0.83580 D15 2.14704 -0.00085 -0.00124 -0.06147 -0.06271 2.08433 D16 0.90857 0.00158 0.00250 0.02114 0.02364 0.93221 D17 3.01894 0.00049 0.00150 0.01439 0.01589 3.03484 D18 -1.22838 0.00030 0.00155 0.01140 0.01297 -1.21541 D19 3.01666 0.00043 -0.00091 0.01753 0.01662 3.03328 D20 -1.15615 -0.00067 -0.00191 0.01078 0.00888 -1.14727 D21 0.87971 -0.00086 -0.00186 0.00778 0.00595 0.88566 D22 -1.18063 0.00079 -0.00209 0.02413 0.02202 -1.15861 D23 0.92975 -0.00031 -0.00309 0.01738 0.01427 0.94402 D24 2.96561 -0.00050 -0.00304 0.01438 0.01135 2.97696 D25 1.49850 0.00138 -0.00546 0.00673 0.00110 1.49960 D26 -0.61718 0.00140 -0.00770 0.02271 0.01491 -0.60227 D27 -2.70169 0.00102 -0.00516 0.00850 0.00325 -2.69844 D28 -0.62883 -0.00041 -0.00423 0.00341 -0.00087 -0.62970 D29 -2.74451 -0.00039 -0.00648 0.01938 0.01294 -2.73158 D30 1.45416 -0.00077 -0.00393 0.00517 0.00128 1.45544 D31 -2.69702 0.00034 -0.00526 0.00707 0.00171 -2.69531 D32 1.47048 0.00035 -0.00750 0.02305 0.01551 1.48599 D33 -0.61403 -0.00003 -0.00495 0.00883 0.00385 -0.61017 D34 -1.42253 0.00191 0.00204 0.04196 0.04408 -1.37845 D35 0.72946 -0.00013 0.00112 0.02321 0.02433 0.75380 D36 2.76644 0.00086 0.00305 0.03386 0.03687 2.80331 D37 2.75225 0.00162 -0.00153 0.04956 0.04813 2.80038 D38 -1.37894 -0.00043 -0.00245 0.03082 0.02838 -1.35057 D39 0.65803 0.00056 -0.00052 0.04147 0.04092 0.69895 D40 0.77011 0.00109 -0.00426 0.04913 0.04496 0.81507 D41 2.92211 -0.00096 -0.00518 0.03038 0.02521 2.94732 D42 -1.32411 0.00003 -0.00325 0.04103 0.03775 -1.28635 D43 -0.97486 -0.00009 0.00000 -0.02571 -0.02565 -1.00051 D44 1.16078 -0.00025 0.00155 -0.02952 -0.02796 1.13282 D45 -3.06204 -0.00036 -0.00147 -0.01900 -0.02044 -3.08247 D46 1.12346 0.00030 0.00581 -0.03435 -0.02850 1.09497 D47 -3.02408 0.00015 0.00736 -0.03816 -0.03081 -3.05489 D48 -0.96372 0.00004 0.00434 -0.02764 -0.02328 -0.98700 D49 3.14132 0.00022 0.00356 -0.02880 -0.02516 3.11616 D50 -1.00622 0.00007 0.00511 -0.03261 -0.02747 -1.03370 D51 1.05414 -0.00004 0.00209 -0.02209 -0.01995 1.03419 D52 -3.07739 0.00013 0.00088 0.01148 0.01241 -3.06498 D53 1.06149 -0.00006 0.00068 0.01267 0.01333 1.07483 D54 -1.14603 -0.00004 0.00036 0.01275 0.01307 -1.13296 D55 1.13694 0.00024 -0.00008 0.01531 0.01528 1.15222 D56 -1.00736 0.00005 -0.00028 0.01650 0.01621 -0.99115 D57 3.06830 0.00007 -0.00060 0.01658 0.01595 3.08424 D58 -0.96557 0.00026 0.00128 0.01204 0.01337 -0.95220 D59 -3.10987 0.00007 0.00108 0.01323 0.01429 -3.09558 D60 0.96579 0.00009 0.00076 0.01331 0.01403 0.97982 D61 -3.14117 -0.00002 -0.00092 0.00679 0.00585 -3.13532 D62 -0.95402 -0.00024 -0.00352 0.00792 0.00439 -0.94963 D63 1.29270 0.00070 -0.00191 0.01421 0.01234 1.30504 D64 1.04923 -0.00025 0.00022 0.00031 0.00050 1.04973 D65 -3.04681 -0.00046 -0.00238 0.00144 -0.00096 -3.04777 D66 -0.80009 0.00047 -0.00077 0.00773 0.00699 -0.79309 D67 -1.06787 -0.00020 -0.00013 0.00261 0.00244 -1.06542 D68 1.11928 -0.00041 -0.00274 0.00374 0.00099 1.12027 D69 -2.91718 0.00052 -0.00113 0.01003 0.00894 -2.90824 D70 2.03769 -0.00019 0.00082 -0.01215 -0.01144 2.02625 D71 -0.82853 0.00074 0.00687 -0.01613 -0.00935 -0.83788 D72 -0.07670 -0.00036 0.00336 -0.01774 -0.01442 -0.09112 D73 -2.94292 0.00056 0.00941 -0.02172 -0.01232 -2.95525 D74 -2.23600 0.00033 0.00275 -0.01383 -0.01112 -2.24712 D75 1.18097 0.00125 0.00880 -0.01780 -0.00903 1.17194 D76 1.14419 -0.00121 -0.01755 -0.08084 -0.09838 1.04582 D77 -0.98884 -0.00063 -0.01645 -0.07319 -0.08969 -1.07853 D78 3.12176 -0.00158 -0.01531 -0.09242 -0.10771 3.01406 D79 -1.87275 -0.00023 -0.00847 0.00633 -0.00219 -1.87494 D80 2.27740 0.00035 -0.00738 0.01399 0.00649 2.28389 D81 0.10482 -0.00060 -0.00623 -0.00524 -0.01152 0.09329 D82 -0.59348 -0.00071 -0.00101 0.00024 -0.00077 -0.59425 D83 -2.93644 0.00196 0.00732 0.02369 0.03097 -2.90547 D84 1.33949 0.00012 0.00832 -0.01004 -0.00171 1.33778 D85 1.46819 -0.00194 -0.00418 -0.00891 -0.01312 1.45507 D86 -0.87477 0.00073 0.00415 0.01454 0.01862 -0.85615 D87 -2.88203 -0.00111 0.00515 -0.01919 -0.01406 -2.89609 D88 -2.58901 -0.00074 -0.00568 0.00882 0.00306 -2.58595 D89 1.35121 0.00193 0.00265 0.03228 0.03481 1.38602 D90 -0.65604 0.00010 0.00365 -0.00145 0.00212 -0.65392 D91 0.95144 -0.00025 0.00558 -0.02418 -0.01860 0.93284 D92 -1.10420 -0.00034 0.00417 -0.02204 -0.01787 -1.12206 D93 3.08378 -0.00040 0.00580 -0.02691 -0.02111 3.06266 D94 -1.02956 -0.00010 0.00752 -0.02243 -0.01480 -1.04436 D95 -3.08520 -0.00019 0.00611 -0.02029 -0.01406 -3.09926 D96 1.10278 -0.00025 0.00774 -0.02516 -0.01731 1.08547 D97 3.03212 0.00046 0.00795 -0.02344 -0.01560 3.01652 D98 0.97648 0.00037 0.00654 -0.02130 -0.01487 0.96161 D99 -1.11873 0.00032 0.00817 -0.02617 -0.01811 -1.13684 D100 1.08735 0.00013 -0.00326 0.01300 0.00978 1.09713 D101 -3.05750 0.00032 -0.00158 0.01579 0.01423 -3.04327 D102 -0.99694 -0.00007 -0.00688 0.02312 0.01624 -0.98070 D103 -1.04938 0.00013 -0.00417 0.01567 0.01155 -1.03783 D104 1.08896 0.00032 -0.00249 0.01846 0.01600 1.10496 D105 -3.13367 -0.00007 -0.00779 0.02579 0.01801 -3.11566 D106 -3.11120 0.00017 -0.00152 0.00540 0.00391 -3.10729 D107 -0.97286 0.00036 0.00016 0.00819 0.00836 -0.96450 D108 1.08769 -0.00003 -0.00514 0.01552 0.01037 1.09807 D109 -0.96956 0.00049 0.00444 0.00206 0.00651 -0.96305 D110 1.25968 -0.00066 -0.00232 0.01936 0.01730 1.27698 D111 -3.01487 -0.00010 0.00231 0.00160 0.00371 -3.01116 D112 -3.13843 0.00083 0.00700 -0.00537 0.00161 -3.13682 D113 -0.90919 -0.00032 0.00024 0.01193 0.01241 -0.89678 D114 1.09944 0.00024 0.00487 -0.00583 -0.00119 1.09826 D115 1.12544 0.00033 0.00541 -0.00557 -0.00015 1.12529 D116 -2.92850 -0.00083 -0.00135 0.01173 0.01064 -2.91787 D117 -0.91987 -0.00027 0.00327 -0.00603 -0.00296 -0.92283 D118 0.72182 0.00004 -0.00180 -0.01311 -0.01490 0.70692 D119 3.10646 -0.00055 -0.00510 -0.03314 -0.03821 3.06825 D120 -1.19387 -0.00039 -0.00952 -0.01282 -0.02227 -1.21614 D121 -1.43838 -0.00072 -0.00060 -0.02702 -0.02780 -1.46618 D122 0.94625 -0.00131 -0.00391 -0.04706 -0.05111 0.89514 D123 2.92911 -0.00115 -0.00832 -0.02673 -0.03518 2.89394 D124 2.77544 0.00061 0.00138 -0.01595 -0.01440 2.76104 D125 -1.12311 0.00002 -0.00192 -0.03598 -0.03771 -1.16082 D126 0.85975 0.00018 -0.00634 -0.01566 -0.02178 0.83797 D127 1.99779 -0.00018 0.01417 -0.09347 -0.07936 1.91843 D128 -2.09201 -0.00012 0.01302 -0.07891 -0.06584 -2.15785 D129 -0.02138 -0.00110 0.00980 -0.08182 -0.07191 -0.09329 D130 -1.58808 -0.00058 -0.01375 0.08194 0.06814 -1.51995 D131 2.59688 -0.00102 -0.01697 0.07894 0.06188 2.65875 D132 0.43457 0.00123 -0.00897 0.07469 0.06557 0.50014 D133 -0.29468 -0.00052 -0.00608 0.02944 0.02326 -0.27142 D134 1.83973 -0.00079 -0.00153 0.01378 0.01210 1.85184 D135 -2.45249 -0.00072 -0.00371 0.01592 0.01206 -2.44043 D136 -2.68058 0.00054 -0.00156 0.05254 0.05086 -2.62972 D137 -0.54616 0.00026 0.00300 0.03688 0.03970 -0.50646 D138 1.44480 0.00033 0.00082 0.03902 0.03965 1.48445 D139 1.65982 0.00079 -0.00315 0.05420 0.05114 1.71096 D140 -2.48895 0.00051 0.00140 0.03854 0.03998 -2.44897 D141 -0.49799 0.00058 -0.00078 0.04068 0.03993 -0.45805 D142 1.70051 -0.00144 0.00083 -0.02631 -0.02564 1.67487 D143 -1.31382 -0.00133 0.00075 -0.03710 -0.03639 -1.35021 D144 -0.42152 -0.00013 -0.00568 -0.00268 -0.00847 -0.42999 D145 2.84734 -0.00003 -0.00577 -0.01347 -0.01921 2.82812 D146 -2.46085 -0.00012 -0.00094 -0.00503 -0.00617 -2.46702 D147 0.80801 -0.00002 -0.00102 -0.01582 -0.01691 0.79109 D148 -2.70376 -0.00017 -0.00120 -0.00827 -0.00934 -2.71309 D149 0.10414 -0.00060 -0.00706 -0.00521 -0.01224 0.09190 D150 0.30875 -0.00031 -0.00136 0.00298 0.00163 0.31038 D151 3.11665 -0.00074 -0.00722 0.00604 -0.00127 3.11538 D152 0.46313 -0.00047 -0.00903 0.02032 0.01141 0.47454 D153 -1.62933 0.00008 -0.00782 0.02303 0.01522 -1.61412 D154 2.57371 -0.00052 -0.00873 0.01821 0.00947 2.58318 D155 -2.39161 -0.00027 -0.00395 0.01733 0.01361 -2.37800 D156 1.79911 0.00028 -0.00274 0.02004 0.01741 1.81652 D157 -0.28103 -0.00032 -0.00365 0.01521 0.01167 -0.26936 D158 0.11529 0.00054 0.00752 -0.01358 -0.00610 0.10920 D159 2.23300 0.00024 0.00981 -0.02825 -0.01849 2.21451 D160 -1.94323 0.00011 0.00647 -0.01955 -0.01313 -1.95637 D161 2.19312 -0.00005 0.00674 -0.01793 -0.01117 2.18194 D162 -1.97236 -0.00035 0.00903 -0.03260 -0.02356 -1.99592 D163 0.13459 -0.00048 0.00569 -0.02389 -0.01821 0.11638 D164 -1.99697 0.00009 0.00668 -0.01754 -0.01083 -2.00780 D165 0.12074 -0.00021 0.00897 -0.03221 -0.02322 0.09752 D166 2.22769 -0.00034 0.00563 -0.02351 -0.01787 2.20983 D167 -0.51625 0.00038 -0.00707 0.06082 0.05389 -0.46236 D168 1.59077 0.00069 -0.00703 0.06468 0.05765 1.64842 D169 -2.62957 0.00051 -0.00816 0.06591 0.05785 -2.57172 D170 0.88121 -0.00007 0.00199 -0.01865 -0.01677 0.86444 D171 2.93583 -0.00051 0.00512 -0.03024 -0.02518 2.91065 D172 -1.22198 0.00003 0.00207 -0.01591 -0.01384 -1.23582 D173 -1.22502 0.00024 0.00275 -0.01804 -0.01532 -1.24033 D174 0.82961 -0.00019 0.00588 -0.02963 -0.02373 0.80588 D175 2.95498 0.00034 0.00284 -0.01530 -0.01239 2.94260 D176 2.94914 -0.00012 0.00494 -0.02689 -0.02202 2.92711 D177 -1.27943 -0.00056 0.00807 -0.03848 -0.03043 -1.30986 D178 0.84595 -0.00002 0.00503 -0.02415 -0.01909 0.82686 D179 -0.80668 -0.00080 0.00523 -0.04056 -0.03516 -0.84184 D180 -2.90788 -0.00021 0.00466 -0.03575 -0.03100 -2.93888 D181 1.30222 -0.00017 0.00568 -0.03880 -0.03308 1.26914 Item Value Threshold Converged? Maximum Force 0.004622 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.221912 0.001800 NO RMS Displacement 0.059031 0.001200 NO Predicted change in Energy=-1.219073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.374621 0.606322 -1.785223 2 6 0 -2.445972 1.353323 -0.907939 3 6 0 -3.377623 0.090841 -0.957167 4 6 0 0.827057 2.780630 -0.399134 5 6 0 -4.082518 0.345834 1.547996 6 6 0 -4.638045 -1.734063 0.340274 7 6 0 -3.592561 -0.595854 0.442592 8 6 0 -0.928518 1.096115 -0.808461 9 6 0 -0.017010 1.661649 0.309396 10 6 0 2.005598 2.299196 -1.235644 11 6 0 2.932058 1.479375 -0.342554 12 6 0 2.250202 0.211375 0.206821 13 6 0 0.911101 0.542823 0.969379 14 6 0 0.193144 -0.797740 1.420752 15 6 0 -1.303693 -0.741769 1.518984 16 6 0 -2.167568 -1.126304 0.568789 17 6 0 -1.840032 -1.800120 -0.759591 18 6 0 -2.742231 -1.051523 -1.790152 19 1 0 1.268049 1.051604 1.874185 20 6 0 -0.764493 2.421375 1.426655 21 16 0 2.089859 -1.038960 -1.209214 22 6 0 3.327353 -2.268463 -0.622989 23 6 0 4.358412 -1.557130 0.243782 24 16 0 3.417940 -0.564274 1.458332 25 1 0 -2.793310 2.040879 -0.137559 26 1 0 -2.558135 1.860374 -1.872771 27 1 0 -4.336909 0.425476 -1.369049 28 1 0 1.216870 3.436866 0.389131 29 1 0 0.144165 3.398499 -0.994964 30 1 0 -4.134639 -0.181107 2.506529 31 1 0 -5.091934 0.700913 1.313503 32 1 0 -3.449400 1.219611 1.686494 33 1 0 -4.778647 -2.194865 1.323462 34 1 0 -4.353311 -2.525112 -0.354432 35 1 0 -5.604363 -1.332293 0.016242 36 1 0 1.665929 1.710063 -2.091188 37 1 0 2.548618 3.167504 -1.626323 38 1 0 3.848427 1.188073 -0.862940 39 1 0 3.228574 2.095918 0.515953 40 1 0 0.470894 -1.565167 0.698015 41 1 0 0.629074 -1.098124 2.376352 42 1 0 -1.707566 -0.250605 2.399185 43 1 0 -2.081499 -2.869018 -0.713118 44 1 0 -0.784853 -1.719439 -1.016104 45 1 0 -2.161648 -0.668961 -2.628822 46 1 0 -3.523670 -1.702485 -2.188918 47 1 0 -1.311175 3.276523 1.016735 48 1 0 -0.037645 2.817792 2.142130 49 1 0 -1.464626 1.803513 1.976271 50 1 0 2.826174 -3.054198 -0.050448 51 1 0 3.787223 -2.714268 -1.510430 52 1 0 4.978351 -2.262798 0.804588 53 1 0 5.005201 -0.911411 -0.356533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4273987 0.1732558 0.1590671 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.0394765350 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2563.9579834276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001957 0.000046 -0.000327 Ang= 0.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2918 2161. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2236 251. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88304516 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0067 D1PCM: C-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 8 0.003252803 0.000653062 0.004602761 2 6 0.003350532 0.000655667 0.001217728 3 6 -0.000045237 -0.000000702 0.000133998 4 6 0.000126863 -0.000136379 0.000572089 5 6 -0.000338094 0.000038517 0.000588293 6 6 -0.000264715 0.000106580 -0.000007863 7 6 -0.000292046 -0.001329435 -0.000472561 8 6 -0.006680222 -0.001770605 -0.006064042 9 6 0.000979241 -0.000030369 0.001181300 10 6 -0.000629123 -0.000743892 0.000105593 11 6 0.000858774 0.000136675 0.000132038 12 6 0.000604739 -0.001010732 0.000591920 13 6 -0.001086312 0.001378689 0.000892826 14 6 -0.002421448 -0.000278115 0.000174048 15 6 -0.001303056 -0.001365491 -0.001608543 16 6 0.000131078 0.001122942 0.001211062 17 6 -0.000693591 -0.001057052 -0.000633391 18 6 0.000425800 0.000226210 -0.000854233 19 1 0.001075515 0.000256804 0.000350540 20 6 0.000640151 0.001028671 0.001680108 21 16 -0.000419316 0.001130851 -0.001571781 22 6 0.000480738 -0.000388827 0.000268159 23 6 -0.000026153 0.000997922 -0.000674997 24 16 0.000430203 0.001213325 -0.000668761 25 1 0.000034652 -0.000112559 -0.000042049 26 1 0.000234889 0.000215599 -0.000306091 27 1 0.000152568 0.000540567 0.000310408 28 1 -0.000132615 -0.000109399 0.000009319 29 1 -0.000019176 0.000035323 0.000201109 30 1 0.000051676 -0.000255500 -0.000052617 31 1 -0.000181754 -0.000158612 0.000065916 32 1 -0.000623624 -0.001574972 -0.000346120 33 1 -0.000107639 -0.000058672 0.000060398 34 1 0.000246951 0.000377730 0.000021071 35 1 0.000005537 0.000289583 0.000065990 36 1 0.000133091 -0.000484655 -0.000314578 37 1 -0.000344893 -0.000124489 0.000172942 38 1 -0.000749388 -0.000044514 -0.000647117 39 1 -0.000316340 -0.000369443 -0.000019762 40 1 0.000193500 -0.000689464 0.000919629 41 1 0.000386993 -0.000543151 -0.000481637 42 1 -0.000389516 -0.000505210 -0.001662566 43 1 0.000088818 0.000053567 -0.000453254 44 1 0.000043421 -0.000253025 0.000399480 45 1 0.000160213 0.000307578 0.000063322 46 1 -0.000155374 0.000073075 0.000264603 47 1 0.000061159 0.000338869 0.000226501 48 1 0.000492242 0.000238019 0.000032733 49 1 0.002825062 0.002004749 0.000263471 50 1 -0.000424268 0.000164341 -0.000069154 51 1 -0.000067763 -0.000054294 -0.000034058 52 1 -0.000166241 0.000179779 0.000000534 53 1 0.000410695 -0.000315134 0.000205288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006680222 RMS 0.001118275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513496 RMS 0.000947203 Search for a local minimum. Step number 4 out of a maximum of 318 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= 4.37D-04 DEPred=-1.22D-03 R=-3.59D-01 Trust test=-3.59D-01 RLast= 3.98D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00217 0.00230 0.00247 0.00279 0.00309 Eigenvalues --- 0.00371 0.00436 0.00461 0.00634 0.00772 Eigenvalues --- 0.00931 0.01175 0.01356 0.01399 0.01633 Eigenvalues --- 0.01724 0.02192 0.02306 0.02779 0.03136 Eigenvalues --- 0.03334 0.03680 0.03911 0.03961 0.04066 Eigenvalues --- 0.04132 0.04252 0.04360 0.04501 0.04731 Eigenvalues --- 0.04775 0.04826 0.04928 0.04968 0.05010 Eigenvalues --- 0.05123 0.05186 0.05199 0.05220 0.05466 Eigenvalues --- 0.05579 0.05600 0.05620 0.05627 0.05756 Eigenvalues --- 0.05815 0.05855 0.05917 0.06128 0.06336 Eigenvalues --- 0.06701 0.06779 0.06851 0.07639 0.07742 Eigenvalues --- 0.07780 0.07939 0.08141 0.08282 0.08689 Eigenvalues --- 0.08867 0.09277 0.09416 0.09731 0.09782 Eigenvalues --- 0.09892 0.10112 0.10323 0.10602 0.10838 Eigenvalues --- 0.11005 0.11130 0.11287 0.11926 0.12556 Eigenvalues --- 0.12808 0.13682 0.14821 0.15697 0.15792 Eigenvalues --- 0.15901 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16085 0.17166 Eigenvalues --- 0.18526 0.18550 0.19802 0.20500 0.20675 Eigenvalues --- 0.21232 0.21305 0.22061 0.23256 0.24157 Eigenvalues --- 0.24454 0.24792 0.25250 0.25318 0.25420 Eigenvalues --- 0.25876 0.26307 0.26988 0.27146 0.27468 Eigenvalues --- 0.27536 0.27830 0.27982 0.28775 0.29148 Eigenvalues --- 0.29272 0.29416 0.29577 0.30067 0.30698 Eigenvalues --- 0.32942 0.33301 0.33598 0.33712 0.33765 Eigenvalues --- 0.33780 0.33827 0.33842 0.33957 0.33965 Eigenvalues --- 0.34018 0.34021 0.34037 0.34064 0.34077 Eigenvalues --- 0.34103 0.34130 0.34162 0.34205 0.34213 Eigenvalues --- 0.34328 0.34345 0.34355 0.34377 0.34419 Eigenvalues --- 0.34751 0.34988 0.35179 0.35261 0.35842 Eigenvalues --- 0.36320 0.53788 0.87529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.86922150D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.41900 0.58100 Iteration 1 RMS(Cart)= 0.06149336 RMS(Int)= 0.00164886 Iteration 2 RMS(Cart)= 0.00249503 RMS(Int)= 0.00028513 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00028513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31502 0.00227 -0.00220 0.00608 0.00388 2.31890 R2 2.96649 -0.00238 -0.00425 0.00949 0.00532 2.97181 R3 2.91454 -0.00027 -0.00053 0.00274 0.00221 2.91675 R4 2.05873 0.00007 -0.00016 0.00031 0.00015 2.05888 R5 2.07059 -0.00015 0.00019 -0.00030 -0.00010 2.07049 R6 2.97419 -0.00238 -0.00300 0.00591 0.00280 2.97699 R7 2.92912 -0.00047 -0.00105 0.00121 0.00021 2.92933 R8 2.07169 0.00026 0.00054 -0.00084 -0.00030 2.07139 R9 2.96788 0.00132 -0.00173 0.00486 0.00308 2.97096 R10 2.87865 0.00010 0.00298 -0.00367 -0.00059 2.87806 R11 2.07350 0.00005 -0.00060 0.00144 0.00084 2.07434 R12 2.07278 -0.00006 -0.00012 0.00029 0.00017 2.07295 R13 2.89613 -0.00028 -0.00098 0.00200 0.00102 2.89715 R14 2.06938 0.00009 0.00002 0.00013 0.00014 2.06952 R15 2.07008 -0.00013 -0.00033 0.00062 0.00030 2.07038 R16 2.05582 0.00166 0.00183 -0.00235 -0.00053 2.05529 R17 2.92696 0.00059 -0.00071 0.00210 0.00139 2.92835 R18 2.06903 -0.00011 -0.00050 0.00107 0.00057 2.06959 R19 2.06097 0.00006 0.00100 -0.00188 -0.00087 2.06010 R20 2.07025 0.00019 0.00053 -0.00091 -0.00038 2.06987 R21 2.88325 -0.00180 -0.00164 0.00209 0.00036 2.88361 R22 2.92772 -0.00115 0.00201 -0.00314 -0.00108 2.92664 R23 3.01691 -0.00200 -0.00382 0.00112 -0.00292 3.01399 R24 2.91789 -0.00029 -0.00145 0.00293 0.00148 2.91937 R25 2.88333 -0.00056 0.00175 -0.00173 0.00018 2.88351 R26 2.06526 -0.00059 0.00044 -0.00154 -0.00111 2.06416 R27 2.07135 0.00030 0.00087 -0.00149 -0.00062 2.07073 R28 2.91200 0.00044 -0.00170 0.00441 0.00278 2.91478 R29 2.06611 -0.00019 -0.00016 0.00046 0.00030 2.06641 R30 2.07447 0.00018 -0.00006 0.00041 0.00035 2.07482 R31 2.97867 -0.00225 -0.00121 -0.00220 -0.00351 2.97515 R32 3.58261 -0.00070 -0.00371 0.00410 0.00044 3.58305 R33 3.55124 -0.00110 0.00450 -0.01236 -0.00782 3.54342 R34 2.99765 -0.00451 -0.00997 0.01246 0.00241 3.00006 R35 2.07435 0.00000 -0.00044 0.00121 0.00077 2.07512 R36 2.83667 -0.00111 0.00206 -0.00698 -0.00493 2.83174 R37 2.06009 0.00068 -0.00062 0.00178 0.00117 2.06126 R38 2.06442 0.00063 0.00117 -0.00157 -0.00040 2.06403 R39 2.53323 -0.00038 -0.00087 0.00130 0.00039 2.53362 R40 2.05199 0.00131 0.00092 -0.00071 0.00022 2.05221 R41 2.88200 -0.00050 -0.00055 -0.00010 -0.00061 2.88139 R42 2.94968 0.00060 0.00125 -0.00558 -0.00417 2.94551 R43 2.07269 -0.00022 0.00048 -0.00127 -0.00078 2.07190 R44 2.05773 0.00037 -0.00051 0.00129 0.00078 2.05851 R45 2.05867 -0.00021 0.00040 -0.00081 -0.00041 2.05826 R46 2.06440 0.00013 0.00077 -0.00127 -0.00050 2.06390 R47 2.06852 -0.00007 -0.00066 0.00139 0.00073 2.06925 R48 2.06781 -0.00013 -0.00013 0.00033 0.00021 2.06802 R49 2.04756 0.00345 0.00362 -0.00446 -0.00084 2.04672 R50 3.47768 -0.00007 -0.00395 0.00701 0.00302 3.48070 R51 2.87857 -0.00019 0.00107 -0.00243 -0.00142 2.87715 R52 2.06695 -0.00033 0.00038 -0.00096 -0.00058 2.06637 R53 2.06817 0.00000 0.00050 -0.00107 -0.00057 2.06760 R54 3.45638 -0.00022 -0.00070 0.00008 -0.00063 3.45575 R55 2.06732 -0.00020 0.00046 -0.00115 -0.00069 2.06664 R56 2.06635 -0.00021 0.00033 -0.00078 -0.00046 2.06590 A1 2.03960 0.00164 0.00991 -0.00999 -0.00048 2.03912 A2 1.91827 -0.00103 0.00042 -0.00387 -0.00332 1.91494 A3 1.85855 0.00010 -0.00355 0.00646 0.00301 1.86157 A4 1.95339 -0.00068 -0.00539 0.00635 0.00122 1.95461 A5 1.80769 -0.00012 0.00111 -0.00132 -0.00022 1.80747 A6 1.87338 0.00011 -0.00362 0.00389 0.00025 1.87362 A7 1.98674 -0.00241 -0.00281 0.00598 0.00329 1.99003 A8 1.94581 0.00110 0.00474 -0.00383 0.00075 1.94656 A9 1.86044 0.00054 -0.00086 -0.00150 -0.00234 1.85810 A10 1.78480 0.00069 -0.00032 0.00728 0.00689 1.79168 A11 1.92604 0.00040 0.00290 -0.00938 -0.00654 1.91950 A12 1.96249 -0.00038 -0.00369 0.00161 -0.00198 1.96051 A13 2.02457 0.00072 0.00389 -0.00847 -0.00480 2.01978 A14 1.86811 0.00001 -0.00096 0.00232 0.00136 1.86947 A15 1.88789 -0.00033 -0.00076 0.00392 0.00328 1.89117 A16 1.88458 -0.00041 0.00043 -0.00258 -0.00207 1.88251 A17 1.94057 -0.00017 -0.00209 0.00364 0.00160 1.94217 A18 1.84889 0.00015 -0.00087 0.00193 0.00103 1.84992 A19 1.92932 0.00019 0.00250 -0.00472 -0.00221 1.92711 A20 1.91704 0.00006 -0.00254 0.00624 0.00370 1.92074 A21 1.98154 -0.00052 -0.00163 0.00224 0.00061 1.98215 A22 1.87496 0.00010 0.00140 -0.00205 -0.00065 1.87431 A23 1.87838 -0.00003 -0.00097 0.00093 -0.00004 1.87834 A24 1.87882 0.00024 0.00140 -0.00295 -0.00154 1.87728 A25 1.91414 -0.00022 -0.00285 0.00604 0.00319 1.91733 A26 1.98107 0.00060 -0.00132 0.00427 0.00295 1.98402 A27 1.92348 0.00021 0.00436 -0.00863 -0.00427 1.91922 A28 1.87576 -0.00022 -0.00017 -0.00067 -0.00084 1.87492 A29 1.88250 -0.00002 0.00089 -0.00206 -0.00117 1.88133 A30 1.88376 -0.00039 -0.00088 0.00086 -0.00002 1.88374 A31 2.00100 -0.00034 -0.00111 -0.00203 -0.00313 1.99787 A32 1.93270 -0.00053 -0.00202 0.00519 0.00317 1.93587 A33 1.66866 0.00044 0.00388 -0.00244 0.00143 1.67009 A34 1.85812 0.00110 0.00520 -0.00900 -0.00381 1.85431 A35 2.04042 -0.00083 -0.00689 0.00989 0.00295 2.04337 A36 1.96102 0.00000 0.00043 -0.00035 0.00013 1.96115 A37 2.04891 0.00191 0.00277 0.00893 0.00854 2.05745 A38 2.04342 0.00200 0.00274 0.01007 0.00965 2.05307 A39 2.17065 -0.00353 0.00251 -0.00022 0.00041 2.17106 A40 1.82427 0.00008 0.00118 0.00598 0.00726 1.83153 A41 1.95344 -0.00096 -0.00080 -0.00677 -0.00775 1.94569 A42 1.80909 0.00272 0.00666 -0.00224 0.00442 1.81351 A43 1.96546 0.00135 0.00917 -0.01618 -0.00720 1.95826 A44 2.00080 -0.00217 -0.00684 0.00465 -0.00210 1.99870 A45 1.90405 -0.00090 -0.00909 0.01471 0.00580 1.90985 A46 1.89458 -0.00053 0.00481 -0.00451 0.00042 1.89500 A47 1.93884 -0.00019 -0.00133 -0.00038 -0.00174 1.93710 A48 1.90566 0.00068 0.00049 0.00067 0.00114 1.90680 A49 1.93616 0.00021 -0.00082 -0.00143 -0.00234 1.93382 A50 1.91076 0.00002 -0.00009 0.00092 0.00086 1.91162 A51 1.87757 -0.00016 -0.00316 0.00488 0.00174 1.87931 A52 1.96290 -0.00066 -0.00082 -0.00003 -0.00101 1.96188 A53 1.95355 -0.00066 -0.00135 -0.00062 -0.00194 1.95162 A54 1.89652 0.00038 0.00238 -0.00491 -0.00247 1.89405 A55 1.89791 0.00124 -0.00074 0.00675 0.00607 1.90398 A56 1.87849 -0.00003 0.00215 -0.00317 -0.00097 1.87752 A57 1.87075 -0.00024 -0.00152 0.00189 0.00034 1.87109 A58 1.95558 0.00088 -0.00361 0.00008 -0.00371 1.95187 A59 1.89002 0.00001 -0.00247 0.00624 0.00383 1.89385 A60 1.87770 0.00084 0.00167 0.00257 0.00435 1.88205 A61 2.01327 -0.00101 -0.00134 0.00262 0.00135 2.01462 A62 1.86765 -0.00154 -0.00051 0.00111 0.00061 1.86826 A63 1.85226 0.00093 0.00711 -0.01351 -0.00639 1.84588 A64 2.02779 0.00037 0.00467 -0.01466 -0.01037 2.01743 A65 2.03394 -0.00042 -0.00045 -0.00201 -0.00242 2.03152 A66 1.77723 0.00100 -0.00632 0.01458 0.00854 1.78577 A67 1.92246 0.00061 0.00845 -0.00344 0.00550 1.92796 A68 1.79259 0.00009 0.00210 -0.00449 -0.00252 1.79007 A69 1.88003 -0.00183 -0.01208 0.01475 0.00262 1.88265 A70 2.02464 -0.00259 -0.01143 0.00666 -0.00528 2.01936 A71 1.86602 0.00169 0.01111 -0.01242 -0.00132 1.86470 A72 1.87619 -0.00055 -0.00429 0.00819 0.00418 1.88037 A73 1.90042 0.00183 0.00441 0.00008 0.00478 1.90521 A74 1.92935 0.00019 0.00367 -0.00961 -0.00588 1.92347 A75 1.85948 -0.00039 -0.00282 0.00731 0.00442 1.86390 A76 2.19631 0.00226 -0.00191 0.00212 0.00095 2.19726 A77 2.02728 -0.00140 0.00035 -0.00222 -0.00224 2.02503 A78 2.05402 -0.00080 0.00092 -0.00053 -0.00001 2.05400 A79 2.16611 -0.00199 -0.00033 -0.00476 -0.00567 2.16044 A80 1.85683 0.00038 0.00102 0.00342 0.00447 1.86130 A81 2.22148 0.00163 -0.00033 -0.00042 -0.00023 2.22126 A82 1.81218 -0.00029 -0.00022 0.00208 0.00177 1.81395 A83 1.92451 0.00002 0.00214 -0.00662 -0.00448 1.92003 A84 1.96120 0.00002 -0.00328 0.00900 0.00578 1.96698 A85 1.94777 -0.00010 0.00108 -0.00475 -0.00363 1.94414 A86 1.94876 0.00037 0.00250 -0.00425 -0.00175 1.94701 A87 1.87080 -0.00003 -0.00209 0.00419 0.00209 1.87289 A88 1.80861 -0.00062 0.00112 0.00116 0.00223 1.81084 A89 1.95343 0.00044 0.00341 -0.00637 -0.00294 1.95049 A90 1.91995 0.00009 -0.00404 0.00844 0.00445 1.92440 A91 1.94836 -0.00017 0.00461 -0.00874 -0.00407 1.94429 A92 1.94838 0.00053 0.00007 -0.00270 -0.00265 1.94573 A93 1.88542 -0.00025 -0.00497 0.00788 0.00289 1.88831 A94 1.93391 -0.00011 0.00041 -0.00046 -0.00006 1.93385 A95 1.90689 0.00057 -0.00190 0.00648 0.00458 1.91147 A96 1.98152 -0.00082 -0.00033 -0.00164 -0.00197 1.97955 A97 1.86877 0.00019 0.00110 -0.00101 0.00009 1.86886 A98 1.88887 0.00024 0.00106 -0.00281 -0.00175 1.88712 A99 1.87982 -0.00001 -0.00026 -0.00060 -0.00086 1.87896 A100 1.71714 -0.00060 -0.00264 0.00443 0.00194 1.71908 A101 1.90120 0.00007 -0.00241 0.00674 0.00429 1.90549 A102 1.91619 -0.00026 0.00293 -0.00804 -0.00511 1.91108 A103 1.87171 0.00002 0.00292 -0.00510 -0.00217 1.86954 A104 1.92597 0.00003 -0.00201 0.00545 0.00346 1.92943 A105 1.94680 0.00015 0.00164 -0.00463 -0.00300 1.94380 A106 1.90114 -0.00002 -0.00285 0.00510 0.00225 1.90339 A107 1.85803 0.00030 0.00343 -0.00405 -0.00060 1.85743 A108 1.95416 -0.00022 -0.00072 0.00006 -0.00065 1.95351 A109 1.94308 0.00025 -0.00330 0.00737 0.00407 1.94714 A110 1.87667 -0.00005 0.00264 -0.00465 -0.00202 1.87465 A111 1.92639 -0.00011 0.00120 -0.00368 -0.00250 1.92389 A112 1.90409 -0.00016 -0.00288 0.00420 0.00134 1.90543 A113 1.67231 -0.00067 0.00202 -0.00531 -0.00308 1.66922 D1 1.35050 -0.00020 -0.00884 -0.00574 -0.01444 1.33606 D2 -0.65748 -0.00026 -0.00981 -0.01623 -0.02582 -0.68330 D3 -2.80516 -0.00083 -0.00756 -0.01488 -0.02227 -2.82743 D4 -0.89992 0.00030 -0.01031 -0.00237 -0.01263 -0.91255 D5 -2.90790 0.00024 -0.01127 -0.01286 -0.02401 -2.93191 D6 1.22761 -0.00032 -0.00902 -0.01151 -0.02046 1.20714 D7 -2.92376 0.00064 -0.00434 -0.00853 -0.01288 -2.93664 D8 1.35145 0.00057 -0.00530 -0.01902 -0.02426 1.32719 D9 -0.79623 0.00001 -0.00305 -0.01767 -0.02071 -0.81695 D10 1.20125 -0.00005 -0.01797 -0.09616 -0.11423 1.08702 D11 -2.16181 0.00229 0.03807 0.00669 0.04471 -2.11710 D12 -2.84842 -0.00070 -0.01356 -0.10473 -0.11828 -2.96670 D13 0.07171 0.00164 0.04249 -0.00187 0.04066 0.11236 D14 -0.83580 -0.00095 -0.01961 -0.09800 -0.11756 -0.95335 D15 2.08433 0.00139 0.03644 0.00485 0.04138 2.12571 D16 0.93221 -0.00159 -0.01373 -0.00659 -0.02023 0.91198 D17 3.03484 -0.00079 -0.00923 -0.01590 -0.02504 3.00979 D18 -1.21541 -0.00074 -0.00754 -0.01589 -0.02327 -1.23868 D19 3.03328 -0.00105 -0.00966 -0.00350 -0.01317 3.02011 D20 -1.14727 -0.00026 -0.00516 -0.01281 -0.01799 -1.16526 D21 0.88566 -0.00020 -0.00346 -0.01280 -0.01621 0.86945 D22 -1.15861 -0.00093 -0.01279 -0.00196 -0.01473 -1.17334 D23 0.94402 -0.00014 -0.00829 -0.01126 -0.01954 0.92447 D24 2.97696 -0.00008 -0.00659 -0.01125 -0.01777 2.95919 D25 1.49960 -0.00156 -0.00064 0.02420 0.02359 1.52320 D26 -0.60227 -0.00121 -0.00866 0.03724 0.02862 -0.57365 D27 -2.69844 -0.00124 -0.00189 0.02576 0.02390 -2.67454 D28 -0.62970 0.00033 0.00050 0.01466 0.01513 -0.61456 D29 -2.73158 0.00068 -0.00752 0.02770 0.02017 -2.71141 D30 1.45544 0.00065 -0.00074 0.01623 0.01545 1.47089 D31 -2.69531 -0.00036 -0.00099 0.02070 0.01975 -2.67557 D32 1.48599 -0.00001 -0.00901 0.03375 0.02478 1.51077 D33 -0.61017 -0.00004 -0.00224 0.02227 0.02006 -0.59011 D34 -1.37845 -0.00093 -0.02561 0.06749 0.04205 -1.33639 D35 0.75380 0.00022 -0.01414 0.04787 0.03359 0.78739 D36 2.80331 0.00027 -0.02142 0.06068 0.03924 2.84255 D37 2.80038 -0.00087 -0.02796 0.07453 0.04677 2.84714 D38 -1.35057 0.00027 -0.01649 0.05490 0.03831 -1.31226 D39 0.69895 0.00032 -0.02377 0.06771 0.04395 0.74290 D40 0.81507 -0.00089 -0.02612 0.06927 0.04332 0.85840 D41 2.94732 0.00026 -0.01465 0.04965 0.03486 2.98218 D42 -1.28635 0.00030 -0.02193 0.06246 0.04050 -1.24585 D43 -1.00051 -0.00003 0.01490 -0.01947 -0.00445 -1.00496 D44 1.13282 -0.00024 0.01624 -0.02451 -0.00820 1.12462 D45 -3.08247 -0.00013 0.01187 -0.01832 -0.00640 -3.08887 D46 1.09497 0.00016 0.01656 -0.02397 -0.00737 1.08760 D47 -3.05489 -0.00006 0.01790 -0.02901 -0.01111 -3.06600 D48 -0.98700 0.00005 0.01353 -0.02282 -0.00931 -0.99631 D49 3.11616 0.00000 0.01462 -0.02117 -0.00647 3.10969 D50 -1.03370 -0.00021 0.01596 -0.02621 -0.01022 -1.04391 D51 1.03419 -0.00011 0.01159 -0.02001 -0.00841 1.02578 D52 -3.06498 0.00016 -0.00721 0.01261 0.00543 -3.05955 D53 1.07483 0.00025 -0.00775 0.01393 0.00619 1.08102 D54 -1.13296 -0.00007 -0.00759 0.01471 0.00708 -1.12588 D55 1.15222 -0.00012 -0.00888 0.01415 0.00529 1.15751 D56 -0.99115 -0.00003 -0.00942 0.01546 0.00606 -0.98509 D57 3.08424 -0.00035 -0.00927 0.01624 0.00694 3.09118 D58 -0.95220 -0.00011 -0.00777 0.01193 0.00419 -0.94801 D59 -3.09558 -0.00003 -0.00830 0.01324 0.00495 -3.09062 D60 0.97982 -0.00034 -0.00815 0.01402 0.00583 0.98565 D61 -3.13532 0.00009 -0.00340 0.01444 0.01104 -3.12428 D62 -0.94963 0.00007 -0.00255 0.00914 0.00660 -0.94303 D63 1.30504 -0.00016 -0.00717 0.01476 0.00757 1.31262 D64 1.04973 0.00013 -0.00029 0.00814 0.00786 1.05758 D65 -3.04777 0.00011 0.00056 0.00284 0.00341 -3.04436 D66 -0.79309 -0.00012 -0.00406 0.00847 0.00439 -0.78871 D67 -1.06542 0.00006 -0.00142 0.01038 0.00896 -1.05646 D68 1.12027 0.00004 -0.00057 0.00508 0.00452 1.12479 D69 -2.90824 -0.00019 -0.00519 0.01070 0.00549 -2.90275 D70 2.02625 0.00079 0.00665 -0.00091 0.00577 2.03202 D71 -0.83788 0.00036 0.00543 0.00505 0.01045 -0.82743 D72 -0.09112 0.00127 0.00838 -0.00108 0.00733 -0.08378 D73 -2.95525 0.00083 0.00716 0.00489 0.01201 -2.94323 D74 -2.24712 0.00042 0.00646 0.00359 0.01009 -2.23703 D75 1.17194 -0.00001 0.00525 0.00955 0.01477 1.18671 D76 1.04582 0.00202 0.05716 0.11625 0.17328 1.21910 D77 -1.07853 0.00238 0.05211 0.12972 0.18208 -0.89645 D78 3.01406 0.00429 0.06258 0.11940 0.18199 -3.08714 D79 -1.87494 -0.00031 0.00127 0.01382 0.01483 -1.86011 D80 2.28389 0.00006 -0.00377 0.02729 0.02363 2.30753 D81 0.09329 0.00197 0.00670 0.01697 0.02354 0.11684 D82 -0.59425 -0.00038 0.00045 -0.05097 -0.05045 -0.64470 D83 -2.90547 -0.00129 -0.01800 -0.02677 -0.04488 -2.95034 D84 1.33778 0.00048 0.00099 -0.05349 -0.05259 1.28519 D85 1.45507 -0.00003 0.00762 -0.05879 -0.05121 1.40385 D86 -0.85615 -0.00094 -0.01082 -0.03458 -0.04564 -0.90179 D87 -2.89609 0.00083 0.00817 -0.06130 -0.05335 -2.94944 D88 -2.58595 -0.00261 -0.00178 -0.05323 -0.05490 -2.64085 D89 1.38602 -0.00351 -0.02022 -0.02903 -0.04933 1.33669 D90 -0.65392 -0.00174 -0.00123 -0.05575 -0.05704 -0.71096 D91 0.93284 0.00053 0.01081 -0.03024 -0.01934 0.91349 D92 -1.12206 0.00001 0.01038 -0.03270 -0.02223 -1.14430 D93 3.06266 0.00016 0.01227 -0.03544 -0.02308 3.03958 D94 -1.04436 -0.00021 0.00860 -0.03817 -0.02972 -1.07407 D95 -3.09926 -0.00072 0.00817 -0.04063 -0.03260 -3.13186 D96 1.08547 -0.00057 0.01006 -0.04337 -0.03345 1.05201 D97 3.01652 0.00044 0.00906 -0.03232 -0.02320 2.99331 D98 0.96161 -0.00008 0.00864 -0.03478 -0.02609 0.93552 D99 -1.13684 0.00007 0.01052 -0.03752 -0.02694 -1.16378 D100 1.09713 -0.00088 -0.00568 -0.00316 -0.00885 1.08828 D101 -3.04327 -0.00024 -0.00827 0.00522 -0.00309 -3.04636 D102 -0.98070 -0.00069 -0.00944 0.00405 -0.00540 -0.98610 D103 -1.03783 -0.00043 -0.00671 0.00123 -0.00547 -1.04330 D104 1.10496 0.00022 -0.00930 0.00961 0.00029 1.10525 D105 -3.11566 -0.00023 -0.01046 0.00844 -0.00202 -3.11768 D106 -3.10729 -0.00037 -0.00227 -0.00449 -0.00673 -3.11402 D107 -0.96450 0.00028 -0.00486 0.00389 -0.00097 -0.96547 D108 1.09807 -0.00017 -0.00603 0.00272 -0.00327 1.09479 D109 -0.96305 -0.00036 -0.00378 -0.00638 -0.01018 -0.97323 D110 1.27698 -0.00102 -0.01005 0.00196 -0.00819 1.26879 D111 -3.01116 0.00050 -0.00215 -0.00938 -0.01151 -3.02267 D112 -3.13682 0.00003 -0.00094 -0.01053 -0.01144 3.13492 D113 -0.89678 -0.00062 -0.00721 -0.00219 -0.00946 -0.90624 D114 1.09826 0.00089 0.00069 -0.01352 -0.01278 1.08548 D115 1.12529 -0.00031 0.00009 -0.01456 -0.01448 1.11081 D116 -2.91787 -0.00096 -0.00618 -0.00622 -0.01249 -2.93035 D117 -0.92283 0.00055 0.00172 -0.01756 -0.01581 -0.93864 D118 0.70692 0.00108 0.00866 0.03157 0.04024 0.74716 D119 3.06825 0.00147 0.02220 0.00994 0.03195 3.10019 D120 -1.21614 -0.00033 0.01294 0.02311 0.03595 -1.18020 D121 -1.46618 0.00114 0.01615 0.02078 0.03704 -1.42914 D122 0.89514 0.00153 0.02970 -0.00086 0.02875 0.92389 D123 2.89394 -0.00027 0.02044 0.01231 0.03275 2.92668 D124 2.76104 0.00164 0.00837 0.03543 0.04383 2.80487 D125 -1.16082 0.00203 0.02191 0.01379 0.03554 -1.12528 D126 0.83797 0.00023 0.01265 0.02696 0.03954 0.87751 D127 1.91843 0.00083 0.04611 -0.09239 -0.04617 1.87226 D128 -2.15785 0.00126 0.03825 -0.08508 -0.04693 -2.20478 D129 -0.09329 -0.00061 0.04178 -0.09154 -0.04980 -0.14309 D130 -1.51995 -0.00045 -0.03959 0.07733 0.03771 -1.48224 D131 2.65875 -0.00110 -0.03595 0.07523 0.03940 2.69815 D132 0.50014 0.00042 -0.03810 0.07909 0.04103 0.54117 D133 -0.27142 -0.00135 -0.01352 0.03322 0.01925 -0.25217 D134 1.85184 0.00060 -0.00703 0.02826 0.02096 1.87280 D135 -2.44043 0.00070 -0.00700 0.03458 0.02741 -2.41302 D136 -2.62972 -0.00213 -0.02955 0.06117 0.03148 -2.59824 D137 -0.50646 -0.00018 -0.02307 0.05621 0.03319 -0.47327 D138 1.48445 -0.00008 -0.02304 0.06253 0.03964 1.52409 D139 1.71096 -0.00158 -0.02971 0.06045 0.03038 1.74134 D140 -2.44897 0.00036 -0.02323 0.05549 0.03209 -2.41688 D141 -0.45805 0.00046 -0.02320 0.06180 0.03854 -0.41952 D142 1.67487 0.00268 0.01490 -0.01571 -0.00101 1.67386 D143 -1.35021 0.00215 0.02114 -0.00914 0.01192 -1.33829 D144 -0.42999 0.00084 0.00492 -0.00411 0.00067 -0.42931 D145 2.82812 0.00031 0.01116 0.00247 0.01360 2.84172 D146 -2.46702 0.00013 0.00358 -0.00752 -0.00414 -2.47115 D147 0.79109 -0.00040 0.00983 -0.00094 0.00879 0.79988 D148 -2.71309 -0.00058 0.00543 0.01166 0.01712 -2.69597 D149 0.09190 -0.00044 0.00711 0.00480 0.01191 0.10381 D150 0.31038 -0.00008 -0.00094 0.00489 0.00388 0.31426 D151 3.11538 0.00006 0.00074 -0.00197 -0.00134 3.11404 D152 0.47454 -0.00042 -0.00663 0.00731 0.00060 0.47514 D153 -1.61412 -0.00015 -0.00884 0.01498 0.00607 -1.60804 D154 2.58318 -0.00014 -0.00550 0.00828 0.00269 2.58588 D155 -2.37800 -0.00010 -0.00791 0.01440 0.00659 -2.37141 D156 1.81652 0.00017 -0.01012 0.02207 0.01207 1.82859 D157 -0.26936 0.00018 -0.00678 0.01537 0.00869 -0.26068 D158 0.10920 -0.00010 0.00354 -0.01306 -0.00944 0.09975 D159 2.21451 -0.00003 0.01074 -0.02447 -0.01371 2.20080 D160 -1.95637 -0.00010 0.00763 -0.02238 -0.01470 -1.97107 D161 2.18194 -0.00029 0.00649 -0.02204 -0.01553 2.16642 D162 -1.99592 -0.00023 0.01369 -0.03346 -0.01979 -2.01572 D163 0.11638 -0.00029 0.01058 -0.03137 -0.02078 0.09560 D164 -2.00780 -0.00014 0.00629 -0.02287 -0.01654 -2.02433 D165 0.09752 -0.00008 0.01349 -0.03429 -0.02080 0.07672 D166 2.20983 -0.00015 0.01038 -0.03220 -0.02179 2.18803 D167 -0.46236 0.00055 -0.03131 0.07440 0.04306 -0.41930 D168 1.64842 0.00048 -0.03349 0.08035 0.04683 1.69525 D169 -2.57172 0.00032 -0.03361 0.07912 0.04550 -2.52622 D170 0.86444 -0.00010 0.00974 -0.03003 -0.02028 0.84416 D171 2.91065 -0.00011 0.01463 -0.03807 -0.02342 2.88723 D172 -1.23582 -0.00030 0.00804 -0.02723 -0.01918 -1.25500 D173 -1.24033 0.00016 0.00890 -0.02775 -0.01885 -1.25919 D174 0.80588 0.00015 0.01379 -0.03579 -0.02200 0.78388 D175 2.94260 -0.00004 0.00720 -0.02495 -0.01776 2.92484 D176 2.92711 0.00006 0.01280 -0.03484 -0.02205 2.90506 D177 -1.30986 0.00006 0.01768 -0.04288 -0.02520 -1.33506 D178 0.82686 -0.00013 0.01109 -0.03204 -0.02096 0.80590 D179 -0.84184 0.00000 0.02043 -0.03629 -0.01585 -0.85769 D180 -2.93888 0.00013 0.01801 -0.03174 -0.01371 -2.95260 D181 1.26914 0.00041 0.01922 -0.03195 -0.01272 1.25642 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.313625 0.001800 NO RMS Displacement 0.061393 0.001200 NO Predicted change in Energy=-1.439772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.312047 0.371779 -1.714412 2 6 0 -2.400923 1.291852 -1.043797 3 6 0 -3.329628 0.023192 -1.010385 4 6 0 0.830389 2.785179 -0.454251 5 6 0 -4.070806 0.482548 1.453877 6 6 0 -4.644786 -1.675462 0.407742 7 6 0 -3.578101 -0.551745 0.435109 8 6 0 -0.886319 1.051342 -0.869308 9 6 0 -0.025607 1.674835 0.257166 10 6 0 2.014455 2.284957 -1.271138 11 6 0 2.928988 1.475697 -0.356231 12 6 0 2.230460 0.225621 0.216895 13 6 0 0.901155 0.593898 0.975845 14 6 0 0.178547 -0.719370 1.498843 15 6 0 -1.317082 -0.655360 1.565773 16 6 0 -2.165572 -1.096523 0.626087 17 6 0 -1.818090 -1.864343 -0.644588 18 6 0 -2.680222 -1.176736 -1.746161 19 1 0 1.270448 1.146188 1.850166 20 6 0 -0.829875 2.451990 1.322897 21 16 0 2.047695 -1.051847 -1.172259 22 6 0 3.329087 -2.249839 -0.610598 23 6 0 4.345225 -1.523659 0.260151 24 16 0 3.384219 -0.551057 1.474515 25 1 0 -2.777680 2.041618 -0.348859 26 1 0 -2.479743 1.712356 -2.052471 27 1 0 -4.281833 0.323303 -1.462876 28 1 0 1.218607 3.446478 0.331181 29 1 0 0.158408 3.401868 -1.063718 30 1 0 -4.141615 0.033624 2.450263 31 1 0 -5.072527 0.831763 1.180130 32 1 0 -3.428386 1.356715 1.531517 33 1 0 -4.816599 -2.050032 1.422434 34 1 0 -4.366759 -2.527969 -0.212237 35 1 0 -5.594585 -1.280397 0.031513 36 1 0 1.678870 1.680785 -2.117003 37 1 0 2.564658 3.143254 -1.672813 38 1 0 3.846904 1.170314 -0.866041 39 1 0 3.223346 2.108758 0.491161 40 1 0 0.472646 -1.529454 0.830223 41 1 0 0.590392 -0.956603 2.482247 42 1 0 -1.733335 -0.098867 2.400284 43 1 0 -2.085555 -2.921342 -0.529210 44 1 0 -0.756123 -1.822977 -0.883606 45 1 0 -2.066955 -0.851654 -2.585537 46 1 0 -3.451834 -1.848905 -2.127783 47 1 0 -1.358901 3.297445 0.870835 48 1 0 -0.144343 2.864072 2.069779 49 1 0 -1.555643 1.840660 1.845000 50 1 0 2.851951 -3.058645 -0.050361 51 1 0 3.797386 -2.664847 -1.508138 52 1 0 4.973248 -2.220390 0.822427 53 1 0 4.983521 -0.863333 -0.332882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4306481 0.1752637 0.1608303 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2572.5296133652 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2572.4475048281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.020122 0.002798 0.000056 Ang= 2.33 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2822 2124. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2915 1192. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88304312 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0067 D1PCM: C-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 8 -0.005214556 -0.002902824 -0.006880674 2 6 0.000211474 -0.001376901 0.000355319 3 6 -0.000441207 -0.000380975 -0.000135480 4 6 0.001039326 -0.000126292 0.000413039 5 6 0.000147098 -0.000191366 0.000845910 6 6 -0.001384337 0.000259487 -0.000420092 7 6 -0.000365726 -0.000289506 0.000467132 8 6 0.009830852 0.001770787 0.004186708 9 6 -0.002940265 -0.000363534 -0.001094369 10 6 0.000142779 -0.000269529 -0.000046528 11 6 0.001277645 0.000339835 -0.000042543 12 6 0.000611244 -0.001061573 0.002405022 13 6 -0.001869993 0.002552975 0.001265928 14 6 -0.002960907 -0.001296405 0.000918560 15 6 -0.001395917 0.000568860 -0.001112476 16 6 -0.000035314 -0.000344384 0.000257639 17 6 0.000506524 -0.000763825 -0.000449767 18 6 0.000935593 0.000737822 -0.001188080 19 1 0.000770021 0.000916800 -0.000375435 20 6 -0.000609420 0.000030597 0.001191823 21 16 0.000719926 0.000919950 0.000281552 22 6 -0.000879835 -0.000784287 -0.000479292 23 6 0.000964193 0.000871783 -0.000701938 24 16 0.000812907 -0.000054029 -0.001351395 25 1 -0.000798794 -0.000388517 -0.000140862 26 1 -0.000021147 0.001289745 -0.000651927 27 1 -0.000504754 0.000337738 0.000109001 28 1 0.000161713 0.000457247 -0.000429577 29 1 -0.000031220 0.000258480 0.000179552 30 1 0.000053159 -0.000201585 -0.000201753 31 1 -0.000270084 -0.000048608 0.000475572 32 1 -0.000413381 -0.000861945 -0.000637259 33 1 -0.000372136 -0.000405031 0.000104554 34 1 -0.000296150 0.000192117 0.000692765 35 1 0.000215890 0.000706394 0.000185539 36 1 -0.000364719 0.000126948 0.000515753 37 1 -0.000539555 0.000083498 0.000282381 38 1 -0.000434002 0.000273812 -0.000639763 39 1 -0.000307814 -0.000521873 0.000183678 40 1 0.000500758 -0.000877894 0.000471786 41 1 0.000174273 -0.001273318 -0.000022739 42 1 0.000063720 -0.000317737 -0.000878167 43 1 0.000386652 0.000167675 -0.000061734 44 1 0.000933791 -0.000003606 -0.000048298 45 1 0.000303101 0.001076963 0.000154049 46 1 -0.000002668 0.000695170 -0.000176360 47 1 0.000054209 0.000219408 0.000458699 48 1 -0.000008470 0.000001133 0.000198901 49 1 0.001624586 0.001019374 0.000251835 50 1 -0.000225638 -0.000230860 0.000095721 51 1 0.000197749 -0.000024699 0.000495525 52 1 -0.000257756 -0.000280887 0.000128569 53 1 0.000306582 -0.000232606 0.000593997 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830852 RMS 0.001347275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387825 RMS 0.000930955 Search for a local minimum. Step number 5 out of a maximum of 318 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 DE= 2.04D-06 DEPred=-1.44D-03 R=-1.41D-03 Trust test=-1.41D-03 RLast= 5.02D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00277 0.00287 0.00360 Eigenvalues --- 0.00378 0.00456 0.00482 0.00718 0.00878 Eigenvalues --- 0.00936 0.01258 0.01404 0.01611 0.01718 Eigenvalues --- 0.02108 0.02232 0.02327 0.02824 0.03149 Eigenvalues --- 0.03195 0.03641 0.03930 0.03976 0.04075 Eigenvalues --- 0.04153 0.04229 0.04336 0.04445 0.04513 Eigenvalues --- 0.04762 0.04809 0.04916 0.04960 0.04989 Eigenvalues --- 0.05073 0.05158 0.05182 0.05206 0.05417 Eigenvalues --- 0.05469 0.05579 0.05597 0.05606 0.05686 Eigenvalues --- 0.05793 0.05824 0.05940 0.06123 0.06247 Eigenvalues --- 0.06485 0.06755 0.06864 0.07427 0.07721 Eigenvalues --- 0.07735 0.07856 0.08119 0.08258 0.08763 Eigenvalues --- 0.08823 0.09214 0.09396 0.09636 0.09765 Eigenvalues --- 0.09886 0.09954 0.10236 0.10465 0.10840 Eigenvalues --- 0.11007 0.11160 0.11213 0.11918 0.12483 Eigenvalues --- 0.12794 0.13704 0.14844 0.15359 0.15778 Eigenvalues --- 0.15919 0.15979 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16044 0.17037 Eigenvalues --- 0.18497 0.18877 0.19133 0.20361 0.20735 Eigenvalues --- 0.21022 0.21307 0.21998 0.23212 0.23846 Eigenvalues --- 0.24509 0.24865 0.25013 0.25248 0.25386 Eigenvalues --- 0.25514 0.26187 0.26642 0.27025 0.27159 Eigenvalues --- 0.27598 0.27743 0.27885 0.28777 0.28870 Eigenvalues --- 0.29169 0.29358 0.29733 0.30101 0.30752 Eigenvalues --- 0.32962 0.33303 0.33606 0.33710 0.33765 Eigenvalues --- 0.33775 0.33825 0.33834 0.33957 0.33963 Eigenvalues --- 0.34016 0.34021 0.34041 0.34064 0.34077 Eigenvalues --- 0.34103 0.34130 0.34158 0.34204 0.34212 Eigenvalues --- 0.34331 0.34343 0.34355 0.34386 0.34426 Eigenvalues --- 0.34750 0.34988 0.35146 0.35185 0.35507 Eigenvalues --- 0.35863 0.53799 0.88110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.09180717D-03. DidBck=T Rises=T RFO-DIIS coefs: 0.17059 0.20918 0.62023 Iteration 1 RMS(Cart)= 0.03953672 RMS(Int)= 0.00097706 Iteration 2 RMS(Cart)= 0.00114885 RMS(Int)= 0.00020295 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00020295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31890 -0.00439 -0.00557 0.00357 -0.00200 2.31690 R2 2.97181 -0.00117 -0.00895 0.00307 -0.00584 2.96596 R3 2.91675 -0.00024 -0.00240 0.00191 -0.00039 2.91635 R4 2.05888 -0.00002 -0.00029 0.00023 -0.00006 2.05882 R5 2.07049 0.00039 0.00029 0.00025 0.00055 2.07104 R6 2.97699 -0.00234 -0.00553 0.00057 -0.00502 2.97197 R7 2.92933 -0.00083 -0.00129 -0.00099 -0.00225 2.92708 R8 2.07139 0.00040 0.00082 -0.00002 0.00080 2.07219 R9 2.97096 -0.00091 -0.00440 0.00151 -0.00271 2.96825 R10 2.87806 0.00194 0.00367 -0.00061 0.00306 2.88111 R11 2.07434 -0.00005 -0.00134 0.00083 -0.00051 2.07383 R12 2.07295 0.00008 -0.00027 0.00027 0.00000 2.07295 R13 2.89715 -0.00038 -0.00190 0.00090 -0.00099 2.89615 R14 2.06952 0.00009 -0.00010 0.00024 0.00014 2.06966 R15 2.07038 -0.00025 -0.00060 0.00020 -0.00039 2.06999 R16 2.05529 0.00113 0.00239 -0.00004 0.00235 2.05764 R17 2.92835 -0.00010 -0.00191 0.00163 -0.00028 2.92806 R18 2.06959 -0.00034 -0.00100 0.00043 -0.00057 2.06902 R19 2.06010 0.00075 0.00179 -0.00044 0.00135 2.06145 R20 2.06987 0.00039 0.00089 -0.00014 0.00075 2.07062 R21 2.88361 -0.00072 -0.00205 0.00083 -0.00134 2.88227 R22 2.92664 -0.00353 0.00304 -0.00474 -0.00160 2.92505 R23 3.01399 -0.00103 -0.00166 -0.00404 -0.00546 3.00853 R24 2.91937 -0.00140 -0.00278 0.00135 -0.00143 2.91794 R25 2.88351 0.00121 0.00172 0.00022 0.00182 2.88532 R26 2.06416 0.00053 0.00139 -0.00048 0.00090 2.06506 R27 2.07073 0.00031 0.00144 -0.00047 0.00097 2.07170 R28 2.91478 0.00001 -0.00412 0.00395 -0.00036 2.91442 R29 2.06641 -0.00045 -0.00042 0.00017 -0.00025 2.06616 R30 2.07482 0.00015 -0.00036 0.00051 0.00015 2.07497 R31 2.97515 -0.00113 0.00162 -0.00767 -0.00607 2.96909 R32 3.58305 0.00047 -0.00432 -0.00130 -0.00528 3.57777 R33 3.54342 0.00019 0.01128 -0.00893 0.00261 3.54603 R34 3.00006 -0.00331 -0.01264 -0.00246 -0.01510 2.98497 R35 2.07512 -0.00019 -0.00111 0.00095 -0.00015 2.07497 R36 2.83174 0.00176 0.00628 -0.00460 0.00160 2.83334 R37 2.06126 0.00017 -0.00163 0.00211 0.00049 2.06175 R38 2.06403 0.00091 0.00158 0.00037 0.00195 2.06598 R39 2.53362 0.00056 -0.00125 0.00034 -0.00102 2.53260 R40 2.05221 0.00084 0.00081 0.00073 0.00154 2.05375 R41 2.88139 -0.00121 -0.00007 -0.00196 -0.00206 2.87933 R42 2.94551 0.00164 0.00479 -0.00420 0.00059 2.94610 R43 2.07190 0.00028 0.00117 -0.00083 0.00034 2.07224 R44 2.05851 -0.00038 -0.00119 0.00129 0.00010 2.05862 R45 2.05826 -0.00055 0.00076 -0.00053 0.00023 2.05849 R46 2.06390 0.00059 0.00124 -0.00009 0.00115 2.06505 R47 2.06925 -0.00026 -0.00131 0.00069 -0.00063 2.06862 R48 2.06802 -0.00007 -0.00031 0.00022 -0.00008 2.06793 R49 2.04672 0.00190 0.00456 0.00004 0.00460 2.05132 R50 3.48070 0.00060 -0.00672 0.00293 -0.00391 3.47679 R51 2.87715 -0.00036 0.00232 -0.00165 0.00034 2.87749 R52 2.06637 -0.00027 0.00088 -0.00081 0.00007 2.06644 R53 2.06760 0.00028 0.00100 -0.00044 0.00056 2.06816 R54 3.45575 -0.00032 -0.00022 -0.00169 -0.00215 3.45361 R55 2.06664 0.00005 0.00106 -0.00072 0.00034 2.06698 R56 2.06590 -0.00017 0.00073 -0.00050 0.00022 2.06612 A1 2.03912 0.00133 0.01098 -0.00125 0.00991 2.04903 A2 1.91494 -0.00100 0.00321 -0.00399 -0.00081 1.91413 A3 1.86157 0.00014 -0.00629 0.00375 -0.00263 1.85893 A4 1.95461 -0.00060 -0.00677 0.00088 -0.00588 1.94873 A5 1.80747 0.00035 0.00137 0.00316 0.00442 1.81189 A6 1.87362 -0.00020 -0.00407 -0.00197 -0.00601 1.86761 A7 1.99003 -0.00255 -0.00573 0.00050 -0.00522 1.98481 A8 1.94656 0.00281 0.00444 0.00178 0.00623 1.95278 A9 1.85810 0.00016 0.00102 -0.00022 0.00081 1.85891 A10 1.79168 -0.00050 -0.00605 0.00551 -0.00051 1.79118 A11 1.91950 0.00078 0.00852 -0.00560 0.00287 1.92238 A12 1.96051 -0.00076 -0.00230 -0.00211 -0.00443 1.95608 A13 2.01978 0.00020 0.00813 -0.00827 0.00024 2.02002 A14 1.86947 0.00003 -0.00216 0.00463 0.00247 1.87194 A15 1.89117 -0.00050 -0.00353 0.00314 -0.00060 1.89057 A16 1.88251 -0.00030 0.00218 0.00026 0.00232 1.88484 A17 1.94217 0.00053 -0.00356 -0.00024 -0.00392 1.93826 A18 1.84992 0.00001 -0.00178 0.00142 -0.00029 1.84963 A19 1.92711 0.00041 0.00451 -0.00159 0.00292 1.93002 A20 1.92074 -0.00078 -0.00579 0.00287 -0.00291 1.91783 A21 1.98215 0.00031 -0.00224 0.00154 -0.00070 1.98144 A22 1.87431 0.00023 0.00203 -0.00036 0.00166 1.87597 A23 1.87834 -0.00029 -0.00100 -0.00019 -0.00119 1.87715 A24 1.87728 0.00012 0.00278 -0.00245 0.00034 1.87762 A25 1.91733 -0.00068 -0.00569 0.00255 -0.00313 1.91420 A26 1.98402 -0.00025 -0.00386 0.00339 -0.00046 1.98357 A27 1.91922 0.00109 0.00820 -0.00284 0.00535 1.92456 A28 1.87492 0.00029 0.00051 -0.00144 -0.00090 1.87402 A29 1.88133 -0.00005 0.00192 -0.00115 0.00076 1.88208 A30 1.88374 -0.00041 -0.00093 -0.00074 -0.00167 1.88207 A31 1.99787 -0.00071 0.00141 -0.00462 -0.00322 1.99466 A32 1.93587 -0.00095 -0.00478 0.00213 -0.00263 1.93324 A33 1.67009 0.00106 0.00295 0.00072 0.00366 1.67375 A34 1.85431 0.00147 0.00872 -0.00274 0.00596 1.86028 A35 2.04337 -0.00092 -0.00980 0.00415 -0.00566 2.03771 A36 1.96115 -0.00018 0.00035 0.00079 0.00114 1.96229 A37 2.05745 0.00220 -0.00413 0.00462 -0.00024 2.05721 A38 2.05307 -0.00105 -0.00508 0.00172 -0.00405 2.04902 A39 2.17106 -0.00131 0.00234 -0.00825 -0.00628 2.16478 A40 1.83153 -0.00058 -0.00476 0.00421 -0.00060 1.83092 A41 1.94569 -0.00093 0.00557 -0.00662 -0.00075 1.94494 A42 1.81351 0.00225 0.00344 0.01009 0.01344 1.82695 A43 1.95826 0.00213 0.01576 -0.00673 0.00901 1.96726 A44 1.99870 -0.00168 -0.00556 -0.00418 -0.00969 1.98901 A45 1.90985 -0.00120 -0.01452 0.00411 -0.01052 1.89933 A46 1.89500 -0.00101 0.00479 0.00068 0.00554 1.90055 A47 1.93710 0.00076 0.00003 -0.00149 -0.00151 1.93559 A48 1.90680 0.00014 -0.00042 0.00168 0.00128 1.90808 A49 1.93382 0.00044 0.00107 -0.00221 -0.00107 1.93274 A50 1.91162 0.00005 -0.00081 0.00095 0.00003 1.91165 A51 1.87931 -0.00037 -0.00481 0.00046 -0.00434 1.87497 A52 1.96188 0.00043 -0.00003 0.00083 0.00085 1.96273 A53 1.95162 0.00011 0.00017 -0.00440 -0.00425 1.94737 A54 1.89405 -0.00080 0.00459 -0.00397 0.00062 1.89467 A55 1.90398 -0.00008 -0.00583 0.00789 0.00209 1.90607 A56 1.87752 0.00039 0.00310 0.00061 0.00367 1.88119 A57 1.87109 -0.00007 -0.00190 -0.00099 -0.00290 1.86819 A58 1.95187 -0.00126 -0.00077 -0.00155 -0.00202 1.94985 A59 1.89385 0.00059 -0.00581 0.00857 0.00261 1.89646 A60 1.88205 0.00106 -0.00183 0.00604 0.00396 1.88601 A61 2.01462 0.00057 -0.00255 -0.00267 -0.00549 2.00914 A62 1.86826 -0.00101 -0.00105 -0.00369 -0.00508 1.86318 A63 1.84588 0.00015 0.01288 -0.00664 0.00700 1.85287 A64 2.01743 0.00240 0.01359 -0.00269 0.01109 2.02852 A65 2.03152 -0.00024 0.00153 -0.00132 0.00045 2.03197 A66 1.78577 -0.00087 -0.01382 0.00765 -0.00617 1.77960 A67 1.92796 -0.00116 0.00446 -0.00090 0.00345 1.93141 A68 1.79007 -0.00003 0.00433 -0.00154 0.00270 1.79277 A69 1.88265 -0.00025 -0.01507 -0.00021 -0.01526 1.86739 A70 2.01936 -0.00249 -0.00782 -0.00625 -0.01402 2.00534 A71 1.86470 0.00116 0.01296 0.00080 0.01373 1.87843 A72 1.88037 -0.00049 -0.00804 0.00174 -0.00638 1.87399 A73 1.90521 0.00157 0.00074 0.00830 0.00909 1.91430 A74 1.92347 0.00089 0.00879 -0.00680 0.00186 1.92533 A75 1.86390 -0.00054 -0.00668 0.00308 -0.00360 1.86030 A76 2.19726 0.00286 -0.00283 -0.00040 -0.00314 2.19412 A77 2.02503 -0.00167 0.00224 -0.00238 -0.00019 2.02484 A78 2.05400 -0.00118 0.00099 0.00153 0.00247 2.05648 A79 2.16044 -0.00109 0.00435 -0.00422 -0.00001 2.16043 A80 1.86130 -0.00097 -0.00263 0.00408 0.00153 1.86283 A81 2.22126 0.00215 -0.00017 -0.00201 -0.00208 2.21917 A82 1.81395 -0.00004 -0.00170 0.00111 -0.00063 1.81332 A83 1.92003 -0.00015 0.00600 -0.00603 -0.00001 1.92002 A84 1.96698 -0.00032 -0.00830 0.00629 -0.00200 1.96498 A85 1.94414 0.00015 0.00417 -0.00429 -0.00008 1.94406 A86 1.94701 0.00050 0.00412 -0.00015 0.00398 1.95099 A87 1.87289 -0.00012 -0.00396 0.00273 -0.00124 1.87165 A88 1.81084 -0.00042 -0.00065 0.00189 0.00127 1.81211 A89 1.95049 0.00050 0.00609 -0.00246 0.00365 1.95414 A90 1.92440 -0.00038 -0.00801 0.00459 -0.00343 1.92097 A91 1.94429 -0.00027 0.00830 -0.00359 0.00471 1.94900 A92 1.94573 0.00091 0.00227 -0.00217 0.00012 1.94586 A93 1.88831 -0.00032 -0.00770 0.00171 -0.00599 1.88232 A94 1.93385 -0.00033 0.00049 -0.00018 0.00031 1.93416 A95 1.91147 -0.00009 -0.00583 0.00561 -0.00022 1.91125 A96 1.97955 -0.00032 0.00128 -0.00245 -0.00117 1.97838 A97 1.86886 0.00034 0.00111 0.00054 0.00165 1.87050 A98 1.88712 0.00028 0.00258 -0.00183 0.00076 1.88788 A99 1.87896 0.00017 0.00044 -0.00164 -0.00120 1.87776 A100 1.71908 -0.00058 -0.00442 0.00109 -0.00106 1.71802 A101 1.90549 0.00067 -0.00613 0.00584 0.00037 1.90586 A102 1.91108 -0.00028 0.00736 -0.00661 0.00060 1.91168 A103 1.86954 0.00014 0.00492 -0.00069 0.00396 1.87350 A104 1.92943 -0.00054 -0.00502 0.00296 -0.00214 1.92728 A105 1.94380 0.00009 0.00424 -0.00302 0.00098 1.94477 A106 1.90339 -0.00006 -0.00491 0.00126 -0.00358 1.89981 A107 1.85743 -0.00006 0.00415 0.00009 0.00462 1.86205 A108 1.95351 0.00020 -0.00023 -0.00089 -0.00134 1.95217 A109 1.94714 -0.00003 -0.00689 0.00445 -0.00236 1.94478 A110 1.87465 0.00010 0.00450 -0.00114 0.00321 1.87785 A111 1.92389 0.00017 0.00335 -0.00282 0.00043 1.92433 A112 1.90543 -0.00036 -0.00418 0.00001 -0.00411 1.90132 A113 1.66922 0.00007 0.00471 -0.00456 0.00187 1.67109 D1 1.33606 -0.00029 0.00253 -0.00432 -0.00173 1.33433 D2 -0.68330 0.00008 0.01094 -0.01288 -0.00192 -0.68521 D3 -2.82743 -0.00079 0.01040 -0.01121 -0.00077 -2.82821 D4 -0.91255 0.00034 -0.00053 -0.00074 -0.00124 -0.91378 D5 -2.93191 0.00071 0.00788 -0.00930 -0.00143 -2.93333 D6 1.20714 -0.00015 0.00734 -0.00763 -0.00028 1.20686 D7 -2.93664 0.00100 0.00605 0.00156 0.00766 -2.92898 D8 1.32719 0.00138 0.01446 -0.00700 0.00747 1.33466 D9 -0.81695 0.00051 0.01392 -0.00532 0.00861 -0.80833 D10 1.08702 0.00372 0.07555 0.06708 0.14264 1.22966 D11 -2.11710 0.00063 0.00356 0.03005 0.03347 -2.08363 D12 -2.96670 0.00292 0.08363 0.06105 0.14479 -2.82191 D13 0.11236 -0.00017 0.01164 0.02402 0.03562 0.14798 D14 -0.95335 0.00261 0.07657 0.06092 0.13753 -0.81583 D15 2.12571 -0.00048 0.00457 0.02388 0.02836 2.15407 D16 0.91198 -0.00141 0.00212 -0.01547 -0.01334 0.89864 D17 3.00979 -0.00070 0.01091 -0.02073 -0.00979 3.00000 D18 -1.23868 -0.00068 0.01126 -0.01887 -0.00757 -1.24625 D19 3.02011 0.00033 0.00062 -0.00946 -0.00886 3.01125 D20 -1.16526 0.00105 0.00941 -0.01471 -0.00531 -1.17057 D21 0.86945 0.00106 0.00975 -0.01285 -0.00309 0.86636 D22 -1.17334 -0.00046 -0.00144 -0.01151 -0.01294 -1.18628 D23 0.92447 0.00025 0.00736 -0.01677 -0.00939 0.91508 D24 2.95919 0.00027 0.00770 -0.01491 -0.00718 2.95201 D25 1.52320 -0.00205 -0.02025 0.01551 -0.00474 1.51846 D26 -0.57365 -0.00173 -0.03299 0.01993 -0.01305 -0.58670 D27 -2.67454 -0.00140 -0.02184 0.01627 -0.00556 -2.68010 D28 -0.61456 -0.00016 -0.01201 0.01063 -0.00142 -0.61599 D29 -2.71141 0.00016 -0.02475 0.01505 -0.00973 -2.72114 D30 1.47089 0.00049 -0.01360 0.01139 -0.00224 1.46864 D31 -2.67557 -0.00042 -0.01744 0.01502 -0.00242 -2.67799 D32 1.51077 -0.00010 -0.03017 0.01943 -0.01073 1.50004 D33 -0.59011 0.00023 -0.01903 0.01578 -0.00325 -0.59336 D34 -1.33639 -0.00182 -0.06222 0.04001 -0.02221 -1.35860 D35 0.78739 -0.00012 -0.04296 0.03081 -0.01209 0.77529 D36 2.84255 -0.00069 -0.05541 0.03824 -0.01715 2.82539 D37 2.84714 -0.00158 -0.06864 0.04154 -0.02717 2.81997 D38 -1.31226 0.00011 -0.04937 0.03234 -0.01706 -1.32932 D39 0.74290 -0.00046 -0.06183 0.03977 -0.02212 0.72078 D40 0.85840 -0.00137 -0.06382 0.03605 -0.02778 0.83062 D41 2.98218 0.00033 -0.04455 0.02686 -0.01766 2.96451 D42 -1.24585 -0.00024 -0.05701 0.03428 -0.02272 -1.26857 D43 -1.00496 -0.00054 0.01960 -0.01176 0.00768 -0.99728 D44 1.12462 -0.00018 0.02414 -0.01501 0.00905 1.13367 D45 -3.08887 -0.00009 0.01798 -0.01429 0.00360 -3.08527 D46 1.08760 -0.00059 0.02378 -0.01098 0.01274 1.10034 D47 -3.06600 -0.00023 0.02832 -0.01423 0.01412 -3.05189 D48 -0.99631 -0.00014 0.02216 -0.01351 0.00866 -0.98765 D49 3.10969 -0.00047 0.02097 -0.00924 0.01161 3.12130 D50 -1.04391 -0.00010 0.02551 -0.01249 0.01299 -1.03093 D51 1.02578 -0.00001 0.01935 -0.01177 0.00753 1.03331 D52 -3.05955 -0.00031 -0.01220 0.00737 -0.00483 -3.06438 D53 1.08102 0.00027 -0.01341 0.00962 -0.00377 1.07725 D54 -1.12588 -0.00006 -0.01398 0.00782 -0.00617 -1.13206 D55 1.15751 -0.00036 -0.01387 0.00701 -0.00687 1.15065 D56 -0.98509 0.00022 -0.01508 0.00926 -0.00580 -0.99090 D57 3.09118 -0.00011 -0.01565 0.00746 -0.00820 3.08298 D58 -0.94801 -0.00017 -0.01176 0.00703 -0.00473 -0.95274 D59 -3.09062 0.00041 -0.01297 0.00928 -0.00367 -3.09429 D60 0.98565 0.00008 -0.01354 0.00749 -0.00607 0.97958 D61 -3.12428 0.00016 -0.01279 0.00666 -0.00614 -3.13042 D62 -0.94303 -0.00032 -0.00819 0.00043 -0.00777 -0.95081 D63 1.31262 -0.00051 -0.01394 0.00425 -0.00970 1.30292 D64 1.05758 0.00045 -0.00683 0.00439 -0.00243 1.05515 D65 -3.04436 -0.00003 -0.00223 -0.00185 -0.00406 -3.04842 D66 -0.78871 -0.00021 -0.00798 0.00198 -0.00599 -0.79469 D67 -1.05646 0.00035 -0.00895 0.00508 -0.00388 -1.06034 D68 1.12479 -0.00013 -0.00436 -0.00116 -0.00551 1.11928 D69 -2.90275 -0.00031 -0.01010 0.00267 -0.00743 -2.91018 D70 2.03202 -0.00030 0.00231 0.00161 0.00389 2.03591 D71 -0.82743 -0.00100 -0.00287 0.00905 0.00615 -0.82127 D72 -0.08378 0.00024 0.00286 0.00491 0.00776 -0.07603 D73 -2.94323 -0.00045 -0.00232 0.01235 0.01002 -2.93321 D74 -2.23703 -0.00089 -0.00147 0.00460 0.00313 -2.23390 D75 1.18671 -0.00159 -0.00665 0.01204 0.00540 1.19211 D76 1.21910 -0.00291 -0.08270 -0.02844 -0.11093 1.10817 D77 -0.89645 -0.00260 -0.09539 -0.01931 -0.11470 -1.01115 D78 -3.08714 -0.00137 -0.08414 -0.01577 -0.09989 3.09616 D79 -1.86011 0.00007 -0.01094 0.00841 -0.00235 -1.86247 D80 2.30753 0.00038 -0.02363 0.01754 -0.00612 2.30140 D81 0.11684 0.00161 -0.01238 0.02108 0.00869 0.12552 D82 -0.64470 0.00022 0.04233 -0.03469 0.00757 -0.63713 D83 -2.95034 -0.00035 0.01801 -0.02887 -0.01083 -2.96117 D84 1.28519 0.00066 0.04468 -0.03308 0.01165 1.29685 D85 1.40385 0.00027 0.05062 -0.03817 0.01224 1.41609 D86 -0.90179 -0.00031 0.02630 -0.03235 -0.00616 -0.90795 D87 -2.94944 0.00070 0.05297 -0.03656 0.01632 -2.93312 D88 -2.64085 -0.00128 0.04364 -0.04563 -0.00208 -2.64293 D89 1.33669 -0.00185 0.01932 -0.03981 -0.02048 1.31621 D90 -0.71096 -0.00084 0.04599 -0.04402 0.00200 -0.70895 D91 0.91349 0.00029 0.02758 -0.01466 0.01281 0.92630 D92 -1.14430 0.00012 0.02952 -0.01867 0.01073 -1.13356 D93 3.03958 0.00018 0.03224 -0.01893 0.01319 3.05277 D94 -1.07407 0.00040 0.03382 -0.02385 0.01002 -1.06405 D95 -3.13186 0.00023 0.03576 -0.02787 0.00795 -3.12391 D96 1.05201 0.00029 0.03848 -0.02813 0.01041 1.06242 D97 2.99331 -0.00015 0.02892 -0.01492 0.01407 3.00739 D98 0.93552 -0.00032 0.03086 -0.01893 0.01200 0.94752 D99 -1.16378 -0.00026 0.03358 -0.01919 0.01446 -1.14933 D100 1.08828 0.00053 0.00128 -0.00699 -0.00578 1.08250 D101 -3.04636 0.00083 -0.00626 0.00068 -0.00560 -3.05196 D102 -0.98610 0.00030 -0.00560 -0.00566 -0.01128 -0.99737 D103 -1.04330 -0.00004 -0.00262 -0.00419 -0.00688 -1.05018 D104 1.10525 0.00026 -0.01016 0.00348 -0.00670 1.09855 D105 -3.11768 -0.00026 -0.00950 -0.00286 -0.01237 -3.13005 D106 -3.11402 0.00013 0.00316 -0.00400 -0.00090 -3.11492 D107 -0.96547 0.00043 -0.00438 0.00367 -0.00072 -0.96619 D108 1.09479 -0.00010 -0.00372 -0.00267 -0.00639 1.08840 D109 -0.97323 0.00043 0.00440 0.00556 0.00994 -0.96329 D110 1.26879 0.00070 -0.00394 0.00758 0.00328 1.27207 D111 -3.02267 0.00172 0.00725 0.00721 0.01484 -3.00783 D112 3.13492 0.00004 0.00849 0.00482 0.01328 -3.13499 D113 -0.90624 0.00031 0.00015 0.00684 0.00662 -0.89962 D114 1.08548 0.00133 0.01133 0.00647 0.01818 1.10366 D115 1.11081 -0.00005 0.01210 0.00155 0.01362 1.12443 D116 -2.93035 0.00022 0.00376 0.00357 0.00696 -2.92340 D117 -0.93864 0.00124 0.01495 0.00321 0.01853 -0.92011 D118 0.74716 -0.00060 -0.02413 0.01696 -0.00709 0.74007 D119 3.10019 0.00023 -0.00280 0.01134 0.00863 3.10882 D120 -1.18020 -0.00055 -0.01600 0.00993 -0.00604 -1.18624 D121 -1.42914 -0.00080 -0.01348 0.00867 -0.00450 -1.43365 D122 0.92389 0.00003 0.00786 0.00305 0.01121 0.93510 D123 2.92668 -0.00076 -0.00535 0.00164 -0.00346 2.92323 D124 2.80487 -0.00064 -0.02742 0.02114 -0.00653 2.79833 D125 -1.12528 0.00020 -0.00608 0.01553 0.00918 -1.11610 D126 0.87751 -0.00059 -0.01929 0.01412 -0.00549 0.87203 D127 1.87226 0.00097 0.08752 -0.05173 0.03578 1.90804 D128 -2.20478 0.00021 0.07976 -0.04868 0.03105 -2.17373 D129 -0.14309 -0.00061 0.08591 -0.05940 0.02636 -0.11673 D130 -1.48224 -0.00085 -0.07354 0.03842 -0.03504 -1.51728 D131 2.69815 0.00062 -0.07106 0.03901 -0.03199 2.66616 D132 0.54117 0.00040 -0.07470 0.04784 -0.02663 0.51454 D133 -0.25217 0.00016 -0.03039 0.00599 -0.02444 -0.27661 D134 1.87280 0.00143 -0.02489 0.01320 -0.01168 1.86112 D135 -2.41302 0.00113 -0.03021 0.01798 -0.01223 -2.42525 D136 -2.59824 -0.00198 -0.05765 0.01233 -0.04546 -2.64370 D137 -0.47327 -0.00071 -0.05215 0.01954 -0.03269 -0.50596 D138 1.52409 -0.00101 -0.05747 0.02431 -0.03324 1.49085 D139 1.74134 -0.00125 -0.05691 0.01469 -0.04228 1.69906 D140 -2.41688 0.00003 -0.05141 0.02191 -0.02952 -2.44640 D141 -0.41952 -0.00027 -0.05673 0.02668 -0.03007 -0.44958 D142 1.67386 0.00119 0.01674 0.00542 0.02211 1.69597 D143 -1.33829 0.00125 0.01268 0.01703 0.02968 -1.30861 D144 -0.42931 0.00019 0.00469 0.00233 0.00699 -0.42233 D145 2.84172 0.00025 0.00064 0.01394 0.01455 2.85627 D146 -2.47115 -0.00060 0.00726 -0.00238 0.00487 -2.46628 D147 0.79988 -0.00054 0.00320 0.00923 0.01244 0.81232 D148 -2.69597 0.00021 -0.00841 0.01558 0.00717 -2.68880 D149 0.10381 0.00038 -0.00229 0.00743 0.00512 0.10893 D150 0.31426 0.00012 -0.00422 0.00354 -0.00070 0.31355 D151 3.11404 0.00029 0.00190 -0.00462 -0.00276 3.11128 D152 0.47514 0.00016 -0.00758 -0.00107 -0.00863 0.46651 D153 -1.60804 0.00008 -0.01448 0.00629 -0.00819 -1.61623 D154 2.58588 0.00056 -0.00811 0.00285 -0.00529 2.58059 D155 -2.37141 0.00015 -0.01391 0.00712 -0.00674 -2.37815 D156 1.82859 0.00007 -0.02081 0.01448 -0.00629 1.82230 D157 -0.26068 0.00055 -0.01444 0.01104 -0.00340 -0.26407 D158 0.09975 -0.00020 0.01161 -0.00600 0.00562 0.10537 D159 2.20080 0.00001 0.02284 -0.00964 0.01319 2.21399 D160 -1.97107 0.00005 0.02034 -0.01145 0.00888 -1.96218 D161 2.16642 -0.00033 0.01981 -0.01460 0.00521 2.17163 D162 -2.01572 -0.00012 0.03103 -0.01824 0.01278 -2.00294 D163 0.09560 -0.00008 0.02853 -0.02005 0.00847 0.10407 D164 -2.02433 -0.00005 0.02043 -0.01416 0.00628 -2.01805 D165 0.07672 0.00016 0.03166 -0.01780 0.01385 0.09057 D166 2.18803 0.00020 0.02916 -0.01961 0.00954 2.19758 D167 -0.41930 0.00063 -0.06913 0.05279 -0.01653 -0.43584 D168 1.69525 0.00021 -0.07460 0.05598 -0.01857 1.67668 D169 -2.52622 0.00006 -0.07362 0.05352 -0.02026 -2.54648 D170 0.84416 -0.00041 0.02722 -0.02613 0.00127 0.84544 D171 2.88723 -0.00021 0.03504 -0.02792 0.00720 2.89443 D172 -1.25500 -0.00056 0.02450 -0.02530 -0.00081 -1.25581 D173 -1.25919 -0.00015 0.02514 -0.02355 0.00163 -1.25755 D174 0.78388 0.00004 0.03296 -0.02534 0.00757 0.79145 D175 2.92484 -0.00030 0.02241 -0.02272 -0.00045 2.92439 D176 2.90506 0.00023 0.03195 -0.02513 0.00698 2.91204 D177 -1.33506 0.00043 0.03978 -0.02692 0.01291 -1.32215 D178 0.80590 0.00009 0.02923 -0.02430 0.00490 0.81080 D179 -0.85769 0.00020 0.03495 -0.01633 0.01825 -0.83944 D180 -2.95260 -0.00006 0.03060 -0.01475 0.01566 -2.93694 D181 1.25642 0.00022 0.03107 -0.01251 0.01846 1.27488 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.293665 0.001800 NO RMS Displacement 0.039823 0.001200 NO Predicted change in Energy=-2.078393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.300780 0.530120 -1.802667 2 6 0 -2.412216 1.296313 -1.022509 3 6 0 -3.345826 0.034889 -0.998572 4 6 0 0.804100 2.788033 -0.379343 5 6 0 -4.027331 0.474497 1.480756 6 6 0 -4.657255 -1.663712 0.414635 7 6 0 -3.574087 -0.556058 0.440890 8 6 0 -0.894810 1.059842 -0.870080 9 6 0 -0.039131 1.639697 0.282082 10 6 0 2.010594 2.337667 -1.195437 11 6 0 2.928463 1.505642 -0.302960 12 6 0 2.243142 0.225194 0.215986 13 6 0 0.898227 0.547009 0.961791 14 6 0 0.194091 -0.783511 1.440298 15 6 0 -1.300159 -0.707214 1.537306 16 6 0 -2.166967 -1.121795 0.603022 17 6 0 -1.844132 -1.870371 -0.684223 18 6 0 -2.720992 -1.160437 -1.760152 19 1 0 1.241340 1.070802 1.863776 20 6 0 -0.862981 2.343261 1.382323 21 16 0 2.093712 -1.004629 -1.215686 22 6 0 3.340286 -2.232812 -0.647687 23 6 0 4.347419 -1.540575 0.260670 24 16 0 3.381748 -0.574652 1.474954 25 1 0 -2.777239 2.036299 -0.311069 26 1 0 -2.509372 1.736760 -2.021339 27 1 0 -4.302308 0.346847 -1.434766 28 1 0 1.164932 3.434779 0.430509 29 1 0 0.129317 3.407691 -0.982675 30 1 0 -4.092044 0.016776 2.473630 31 1 0 -5.024778 0.848015 1.224896 32 1 0 -3.363995 1.334489 1.558224 33 1 0 -4.809842 -2.054155 1.426085 34 1 0 -4.403056 -2.509258 -0.226020 35 1 0 -5.611468 -1.253332 0.065815 36 1 0 1.696898 1.763108 -2.070452 37 1 0 2.552543 3.218857 -1.558284 38 1 0 3.853489 1.234684 -0.819054 39 1 0 3.211550 2.111133 0.568189 40 1 0 0.477230 -1.575494 0.745358 41 1 0 0.624221 -1.050136 2.409389 42 1 0 -1.695195 -0.157923 2.387807 43 1 0 -2.115477 -2.927866 -0.581440 44 1 0 -0.785003 -1.831877 -0.936206 45 1 0 -2.126259 -0.834419 -2.612559 46 1 0 -3.508315 -1.819827 -2.133641 47 1 0 -1.418016 3.191942 0.970043 48 1 0 -0.188047 2.739486 2.147157 49 1 0 -1.569856 1.685090 1.877774 50 1 0 2.837607 -3.043167 -0.112513 51 1 0 3.822984 -2.644125 -1.539645 52 1 0 4.954570 -2.259716 0.817982 53 1 0 5.009863 -0.881271 -0.306677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298489 0.1743585 0.1604826 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2569.6521772094 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2569.5701262972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012833 -0.000391 -0.000949 Ang= -1.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 2902 671. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2902 671. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.88376226 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0067 D1PCM: C-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 8 0.002465695 0.002278325 0.000824947 2 6 0.000925667 0.000285663 0.000848674 3 6 -0.000150563 -0.000002024 -0.000648172 4 6 0.000541685 0.000159507 0.000240938 5 6 0.000230797 0.000243749 0.000083967 6 6 -0.000592609 0.000047033 -0.000199619 7 6 0.000193258 0.000514592 0.000215018 8 6 -0.002188407 -0.000454426 -0.001444598 9 6 0.000912282 0.000587983 0.000138087 10 6 -0.000187485 -0.000013847 0.000222625 11 6 0.000351765 0.000015109 -0.000312526 12 6 0.000298658 -0.000997460 0.000893910 13 6 -0.000966739 -0.000126173 -0.000190187 14 6 0.000104527 -0.000262191 0.000078584 15 6 0.000027496 0.000581027 0.000770802 16 6 -0.000220289 -0.000397531 -0.000148930 17 6 -0.000474569 -0.000805959 -0.000699892 18 6 0.000305414 -0.000239115 -0.000851133 19 1 -0.000012523 0.000009999 -0.000235596 20 6 -0.000547116 -0.001057135 -0.000137973 21 16 -0.000023009 0.001265399 -0.000592113 22 6 0.000432745 -0.000424062 0.000268237 23 6 -0.000252579 0.000225146 -0.000061573 24 16 0.000125001 0.000210790 -0.000551393 25 1 -0.000175726 0.000028202 0.000091993 26 1 0.000339405 0.000125494 0.000326884 27 1 -0.000092668 0.000081895 -0.000015401 28 1 0.000501099 0.000250082 -0.000214357 29 1 0.000084147 0.000100449 -0.000002757 30 1 0.000058400 0.000050740 -0.000051691 31 1 -0.000026071 0.000026403 0.000161465 32 1 0.000463192 0.001319270 -0.000299712 33 1 -0.000087802 -0.000096964 0.000088003 34 1 -0.000232205 0.000015905 0.000362483 35 1 0.000081519 0.000143746 0.000029316 36 1 -0.000030214 -0.000230816 0.000014579 37 1 -0.000026161 -0.000078764 -0.000006025 38 1 -0.000090045 0.000180472 -0.000081055 39 1 0.000090100 -0.000124070 0.000123239 40 1 -0.000067673 -0.000267454 0.000069252 41 1 0.000070376 -0.000216506 0.000190130 42 1 0.000518062 0.000081311 0.000824936 43 1 0.000059212 -0.000023547 -0.000004318 44 1 -0.000268910 -0.000509392 -0.000000945 45 1 -0.000473747 -0.000288937 -0.000106294 46 1 -0.000170591 0.000063380 0.000014643 47 1 -0.000125519 -0.000197734 0.000129397 48 1 -0.000162705 -0.000157274 -0.000073700 49 1 -0.001501822 -0.001649504 -0.000317399 50 1 -0.000114786 -0.000087175 0.000000086 51 1 -0.000020603 -0.000084137 0.000033850 52 1 -0.000015028 -0.000017693 -0.000061611 53 1 0.000117662 -0.000081780 0.000262928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465695 RMS 0.000531270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003974321 RMS 0.000844190 Search for a local minimum. Step number 6 out of a maximum of 318 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 6 DE= -7.19D-04 DEPred=-2.08D-03 R= 3.46D-01 Trust test= 3.46D-01 RLast= 3.66D-01 DXMaxT set to 2.12D-01 ITU= 0 -1 -1 1 1 0 Eigenvalues --- 0.00224 0.00233 0.00251 0.00288 0.00351 Eigenvalues --- 0.00424 0.00454 0.00690 0.00736 0.00902 Eigenvalues --- 0.01053 0.01273 0.01401 0.01709 0.01789 Eigenvalues --- 0.02091 0.02314 0.02796 0.02830 0.03154 Eigenvalues --- 0.03407 0.03641 0.03972 0.03986 0.04083 Eigenvalues --- 0.04137 0.04269 0.04383 0.04538 0.04678 Eigenvalues --- 0.04788 0.04847 0.04900 0.04978 0.05054 Eigenvalues --- 0.05153 0.05179 0.05195 0.05447 0.05474 Eigenvalues --- 0.05573 0.05591 0.05602 0.05621 0.05751 Eigenvalues --- 0.05801 0.05839 0.05940 0.06220 0.06353 Eigenvalues --- 0.06791 0.06838 0.06971 0.07163 0.07661 Eigenvalues --- 0.07730 0.07806 0.08113 0.08183 0.08651 Eigenvalues --- 0.08844 0.09159 0.09355 0.09592 0.09728 Eigenvalues --- 0.09974 0.10085 0.10283 0.10552 0.10847 Eigenvalues --- 0.10909 0.11114 0.11210 0.12001 0.12444 Eigenvalues --- 0.12988 0.13722 0.14521 0.15676 0.15883 Eigenvalues --- 0.15922 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16094 0.16477 0.17145 Eigenvalues --- 0.18576 0.18854 0.19628 0.20216 0.20694 Eigenvalues --- 0.21256 0.21620 0.22185 0.23652 0.24073 Eigenvalues --- 0.24508 0.25068 0.25126 0.25320 0.25493 Eigenvalues --- 0.25861 0.26390 0.26667 0.27048 0.27203 Eigenvalues --- 0.27725 0.27776 0.27981 0.28706 0.28786 Eigenvalues --- 0.29306 0.29431 0.29829 0.30105 0.31954 Eigenvalues --- 0.33078 0.33296 0.33646 0.33710 0.33765 Eigenvalues --- 0.33787 0.33826 0.33856 0.33959 0.33968 Eigenvalues --- 0.34020 0.34024 0.34045 0.34067 0.34076 Eigenvalues --- 0.34106 0.34122 0.34147 0.34195 0.34209 Eigenvalues --- 0.34329 0.34343 0.34364 0.34411 0.34447 Eigenvalues --- 0.34654 0.34851 0.34996 0.35185 0.35305 Eigenvalues --- 0.40112 0.53753 0.87349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.09935007D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40180 0.22716 0.24345 0.12759 Iteration 1 RMS(Cart)= 0.04071512 RMS(Int)= 0.00035145 Iteration 2 RMS(Cart)= 0.00077086 RMS(Int)= 0.00004630 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31690 -0.00052 -0.00073 0.00139 0.00066 2.31756 R2 2.96596 -0.00033 0.00059 -0.00350 -0.00293 2.96303 R3 2.91635 0.00025 -0.00070 0.00081 0.00006 2.91641 R4 2.05882 -0.00014 -0.00006 0.00006 0.00000 2.05882 R5 2.07104 -0.00028 -0.00025 0.00022 -0.00003 2.07101 R6 2.97197 0.00014 0.00131 -0.00511 -0.00378 2.96819 R7 2.92708 -0.00083 0.00104 -0.00334 -0.00231 2.92477 R8 2.07219 0.00010 -0.00025 0.00063 0.00038 2.07258 R9 2.96825 -0.00097 0.00010 -0.00023 -0.00011 2.96814 R10 2.88111 0.00054 -0.00096 0.00138 0.00044 2.88155 R11 2.07383 0.00007 -0.00014 0.00046 0.00033 2.07416 R12 2.07295 0.00001 -0.00009 0.00022 0.00013 2.07308 R13 2.89615 -0.00003 0.00000 -0.00004 -0.00004 2.89611 R14 2.06966 0.00005 -0.00013 0.00035 0.00021 2.06987 R15 2.06999 -0.00007 0.00005 -0.00020 -0.00015 2.06984 R16 2.05764 -0.00114 -0.00081 0.00074 -0.00006 2.05757 R17 2.92806 -0.00024 -0.00050 0.00107 0.00057 2.92863 R18 2.06902 -0.00009 0.00002 -0.00015 -0.00013 2.06889 R19 2.06145 0.00038 -0.00027 0.00085 0.00058 2.06203 R20 2.07062 0.00007 -0.00019 0.00046 0.00027 2.07089 R21 2.88227 0.00181 0.00031 0.00073 0.00109 2.88336 R22 2.92505 0.00206 0.00180 -0.00456 -0.00281 2.92224 R23 3.00853 -0.00023 0.00351 -0.00521 -0.00175 3.00679 R24 2.91794 -0.00089 -0.00001 -0.00125 -0.00127 2.91667 R25 2.88532 0.00018 -0.00077 0.00020 -0.00056 2.88477 R26 2.06506 -0.00014 -0.00003 -0.00009 -0.00012 2.06494 R27 2.07170 0.00007 -0.00016 0.00030 0.00014 2.07184 R28 2.91442 -0.00010 -0.00119 0.00207 0.00087 2.91529 R29 2.06616 -0.00012 0.00000 -0.00032 -0.00031 2.06584 R30 2.07497 0.00003 -0.00023 0.00058 0.00035 2.07532 R31 2.96909 -0.00062 0.00467 -0.01049 -0.00584 2.96325 R32 3.57777 0.00017 0.00218 -0.00326 -0.00103 3.57673 R33 3.54603 -0.00031 0.00233 -0.00694 -0.00457 3.54146 R34 2.98497 -0.00004 0.00595 -0.01076 -0.00480 2.98017 R35 2.07497 0.00013 -0.00029 0.00072 0.00043 2.07540 R36 2.83334 0.00034 0.00132 -0.00180 -0.00043 2.83291 R37 2.06175 0.00002 -0.00086 0.00221 0.00135 2.06310 R38 2.06598 0.00019 -0.00076 0.00178 0.00102 2.06700 R39 2.53260 -0.00030 0.00028 -0.00008 0.00024 2.53284 R40 2.05375 -0.00051 -0.00080 0.00139 0.00060 2.05434 R41 2.87933 -0.00094 0.00134 -0.00338 -0.00204 2.87729 R42 2.94610 -0.00043 0.00147 -0.00130 0.00016 2.94626 R43 2.07224 0.00003 0.00020 -0.00046 -0.00026 2.07197 R44 2.05862 0.00050 -0.00046 0.00159 0.00113 2.05975 R45 2.05849 0.00047 0.00010 -0.00010 0.00000 2.05849 R46 2.06505 0.00004 -0.00033 0.00067 0.00034 2.06539 R47 2.06862 -0.00008 -0.00004 0.00008 0.00004 2.06866 R48 2.06793 0.00012 -0.00005 0.00017 0.00012 2.06805 R49 2.05132 -0.00218 -0.00165 0.00157 -0.00007 2.05125 R50 3.47679 0.00067 0.00035 0.00193 0.00226 3.47905 R51 2.87749 -0.00011 0.00056 -0.00118 -0.00066 2.87683 R52 2.06644 -0.00014 0.00026 -0.00094 -0.00068 2.06576 R53 2.06816 0.00003 -0.00002 0.00002 0.00001 2.06817 R54 3.45361 0.00005 0.00136 -0.00230 -0.00096 3.45265 R55 2.06698 -0.00004 0.00015 -0.00050 -0.00034 2.06664 R56 2.06612 -0.00006 0.00011 -0.00047 -0.00036 2.06576 A1 2.04903 -0.00271 -0.00357 -0.00112 -0.00481 2.04422 A2 1.91413 0.00247 0.00181 0.00282 0.00467 1.91880 A3 1.85893 -0.00128 -0.00032 -0.00390 -0.00417 1.85476 A4 1.94873 0.00075 0.00188 0.00241 0.00431 1.95305 A5 1.81189 0.00091 -0.00232 0.00315 0.00088 1.81277 A6 1.86761 -0.00022 0.00271 -0.00427 -0.00157 1.86604 A7 1.98481 0.00291 0.00128 -0.00035 0.00087 1.98568 A8 1.95278 -0.00291 -0.00296 -0.00279 -0.00572 1.94707 A9 1.85891 0.00029 0.00019 0.00541 0.00561 1.86452 A10 1.79118 -0.00007 -0.00232 -0.00150 -0.00383 1.78734 A11 1.92238 -0.00074 0.00134 -0.00012 0.00124 1.92362 A12 1.95608 0.00053 0.00257 -0.00102 0.00154 1.95763 A13 2.02002 0.00007 0.00249 -0.00139 0.00113 2.02115 A14 1.87194 -0.00048 -0.00219 0.00142 -0.00079 1.87116 A15 1.89057 -0.00003 -0.00102 0.00109 0.00007 1.89064 A16 1.88484 0.00030 -0.00053 0.00096 0.00042 1.88526 A17 1.93826 0.00008 0.00129 -0.00208 -0.00081 1.93744 A18 1.84963 0.00003 -0.00040 0.00026 -0.00013 1.84950 A19 1.93002 -0.00002 -0.00037 0.00072 0.00034 1.93036 A20 1.91783 -0.00051 -0.00019 -0.00112 -0.00131 1.91652 A21 1.98144 0.00103 -0.00016 0.00310 0.00293 1.98438 A22 1.87597 0.00006 -0.00045 0.00041 -0.00003 1.87594 A23 1.87715 -0.00023 0.00051 -0.00037 0.00014 1.87729 A24 1.87762 -0.00039 0.00067 -0.00292 -0.00225 1.87537 A25 1.91420 -0.00009 0.00006 -0.00027 -0.00020 1.91400 A26 1.98357 -0.00029 -0.00111 0.00189 0.00078 1.98435 A27 1.92456 0.00030 -0.00066 0.00183 0.00117 1.92574 A28 1.87402 0.00013 0.00081 -0.00162 -0.00080 1.87322 A29 1.88208 -0.00002 0.00018 -0.00026 -0.00008 1.88200 A30 1.88207 -0.00003 0.00081 -0.00177 -0.00096 1.88111 A31 1.99466 0.00057 0.00284 -0.00256 0.00027 1.99493 A32 1.93324 -0.00027 -0.00005 -0.00385 -0.00389 1.92935 A33 1.67375 -0.00039 -0.00187 -0.00115 -0.00302 1.67073 A34 1.86028 -0.00068 -0.00101 0.00102 0.00000 1.86027 A35 2.03771 0.00065 0.00078 0.00533 0.00612 2.04382 A36 1.96229 0.00018 -0.00064 0.00053 -0.00014 1.96215 A37 2.05721 -0.00364 -0.00242 0.00274 0.00077 2.05798 A38 2.04902 -0.00017 -0.00056 0.00210 0.00198 2.05100 A39 2.16478 0.00397 0.00416 -0.00349 0.00094 2.16572 A40 1.83092 0.00072 -0.00207 0.00498 0.00292 1.83384 A41 1.94494 -0.00017 0.00315 -0.00365 -0.00047 1.94447 A42 1.82695 -0.00176 -0.00822 0.00813 -0.00012 1.82683 A43 1.96726 -0.00076 -0.00070 0.00216 0.00146 1.96872 A44 1.98901 0.00109 0.00508 -0.00699 -0.00190 1.98711 A45 1.89933 0.00077 0.00215 -0.00398 -0.00186 1.89747 A46 1.90055 -0.00002 -0.00242 0.00247 0.00012 1.90066 A47 1.93559 0.00005 0.00126 -0.00077 0.00047 1.93606 A48 1.90808 0.00007 -0.00108 0.00219 0.00110 1.90918 A49 1.93274 -0.00007 0.00133 -0.00270 -0.00139 1.93135 A50 1.91165 -0.00001 -0.00036 0.00090 0.00053 1.91219 A51 1.87497 -0.00002 0.00126 -0.00207 -0.00080 1.87416 A52 1.96273 0.00003 -0.00031 -0.00120 -0.00155 1.96118 A53 1.94737 -0.00011 0.00296 -0.00717 -0.00420 1.94316 A54 1.89467 0.00010 0.00107 -0.00111 -0.00001 1.89466 A55 1.90607 0.00013 -0.00366 0.00790 0.00425 1.91032 A56 1.88119 -0.00015 -0.00136 0.00399 0.00263 1.88382 A57 1.86819 0.00000 0.00127 -0.00219 -0.00092 1.86728 A58 1.94985 -0.00035 0.00179 0.00001 0.00181 1.95166 A59 1.89646 0.00068 -0.00352 0.00998 0.00646 1.90291 A60 1.88601 0.00001 -0.00362 0.00909 0.00549 1.89149 A61 2.00914 -0.00056 0.00249 -0.00832 -0.00586 2.00327 A62 1.86318 0.00001 0.00270 -0.00982 -0.00718 1.85600 A63 1.85287 0.00024 -0.00026 -0.00029 -0.00051 1.85236 A64 2.02852 0.00061 -0.00176 0.01039 0.00871 2.03723 A65 2.03197 0.00091 0.00053 0.00438 0.00492 2.03688 A66 1.77960 -0.00049 -0.00086 0.00127 0.00042 1.78002 A67 1.93141 -0.00204 -0.00225 -0.00883 -0.01107 1.92034 A68 1.79277 0.00015 -0.00022 -0.00027 -0.00057 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-2.72114 -0.00075 -0.00331 -0.00630 -0.00961 -2.73075 D30 1.46864 -0.00059 -0.00455 -0.00614 -0.01069 1.45796 D31 -2.67799 0.00021 -0.00610 -0.00733 -0.01344 -2.69142 D32 1.50004 -0.00009 -0.00475 -0.00481 -0.00957 1.49048 D33 -0.59336 0.00006 -0.00599 -0.00465 -0.01065 -0.60401 D34 -1.35860 0.00034 -0.00794 -0.00678 -0.01473 -1.37333 D35 0.77529 -0.00023 -0.00833 -0.00306 -0.01137 0.76392 D36 2.82539 -0.00041 -0.00900 -0.00489 -0.01387 2.81152 D37 2.81997 0.00026 -0.00724 -0.00816 -0.01542 2.80455 D38 -1.32932 -0.00031 -0.00763 -0.00444 -0.01207 -1.34138 D39 0.72078 -0.00049 -0.00830 -0.00628 -0.01456 0.70621 D40 0.83062 0.00047 -0.00519 -0.00971 -0.01491 0.81570 D41 2.96451 -0.00009 -0.00559 -0.00599 -0.01155 2.95296 D42 -1.26857 -0.00028 -0.00625 -0.00782 -0.01405 -1.28263 D43 -0.99728 0.00018 0.00033 -0.00256 -0.00223 -0.99951 D44 1.13367 0.00012 0.00119 -0.00479 -0.00359 1.13008 D45 -3.08527 0.00016 0.00283 -0.00643 -0.00361 -3.08888 D46 1.10034 -0.00016 -0.00125 -0.00093 -0.00218 1.09816 D47 -3.05189 -0.00023 -0.00039 -0.00316 -0.00354 -3.05543 D48 -0.98765 -0.00018 0.00124 -0.00480 -0.00356 -0.99121 D49 3.12130 0.00010 -0.00134 -0.00120 -0.00253 3.11877 D50 -1.03093 0.00003 -0.00047 -0.00343 -0.00389 -1.03482 D51 1.03331 0.00008 0.00116 -0.00507 -0.00391 1.02940 D52 -3.06438 -0.00039 -0.00071 0.01104 0.01033 -3.05405 D53 1.07725 0.00009 -0.00174 0.01685 0.01510 1.09236 D54 -1.13206 -0.00006 -0.00060 0.01131 0.01070 -1.12136 D55 1.15065 -0.00014 0.00019 0.01079 0.01098 1.16163 D56 -0.99090 0.00034 -0.00084 0.01659 0.01575 -0.97515 D57 3.08298 0.00019 0.00030 0.01105 0.01135 3.09433 D58 -0.95274 0.00003 -0.00043 0.01325 0.01282 -0.93992 D59 -3.09429 0.00051 -0.00147 0.01906 0.01760 -3.07670 D60 0.97958 0.00036 -0.00033 0.01352 0.01319 0.99278 D61 -3.13042 -0.00031 -0.00117 -0.00916 -0.01033 -3.14076 D62 -0.95081 -0.00023 0.00164 -0.01407 -0.01243 -0.96324 D63 1.30292 0.00021 0.00142 -0.00598 -0.00457 1.29835 D64 1.05515 -0.00022 -0.00152 -0.00816 -0.00969 1.04546 D65 -3.04842 -0.00015 0.00129 -0.01307 -0.01178 -3.06020 D66 -0.79469 0.00030 0.00106 -0.00499 -0.00392 -0.79862 D67 -1.06034 -0.00020 -0.00132 -0.00853 -0.00985 -1.07018 D68 1.11928 -0.00013 0.00149 -0.01344 -0.01194 1.10733 D69 -2.91018 0.00031 0.00127 -0.00535 -0.00408 -2.91426 D70 2.03591 -0.00058 -0.00301 -0.00439 -0.00741 2.02849 D71 -0.82127 0.00033 -0.00637 0.00046 -0.00591 -0.82719 D72 -0.07603 -0.00128 -0.00552 -0.00283 -0.00836 -0.08439 D73 -2.93321 -0.00037 -0.00888 0.00201 -0.00686 -2.94007 D74 -2.23390 -0.00102 -0.00420 -0.00914 -0.01336 -2.24725 D75 1.19211 -0.00011 -0.00756 -0.00429 -0.01185 1.18026 D76 1.10817 0.00028 0.01461 0.00039 0.01499 1.12316 D77 -1.01115 0.00044 0.01250 0.00037 0.01282 -0.99834 D78 3.09616 -0.00086 0.00597 0.00973 0.01569 3.11184 D79 -1.86247 -0.00053 -0.00382 -0.00933 -0.01318 -1.87564 D80 2.30140 -0.00036 -0.00593 -0.00935 -0.01535 2.28605 D81 0.12552 -0.00167 -0.01246 0.00000 -0.01248 0.11304 D82 -0.63713 -0.00015 0.01429 0.00466 0.01897 -0.61817 D83 -2.96117 0.00138 0.01918 0.00189 0.02104 -2.94013 D84 1.29685 -0.00002 0.01276 0.00941 0.02217 1.31902 D85 1.41609 0.00014 0.01336 0.00995 0.02333 1.43942 D86 -0.90795 0.00168 0.01824 0.00717 0.02541 -0.88254 D87 -2.93312 0.00028 0.01183 0.01470 0.02654 -2.90658 D88 -2.64293 0.00161 0.02123 -0.00079 0.02046 -2.62247 D89 1.31621 0.00315 0.02611 -0.00357 0.02254 1.33875 D90 -0.70895 0.00175 0.01969 0.00396 0.02367 -0.68528 D91 0.92630 0.00024 0.00189 0.00676 0.00866 0.93496 D92 -1.13356 0.00056 0.00411 0.00337 0.00749 -1.12608 D93 3.05277 0.00055 0.00337 0.00462 0.00800 3.06077 D94 -1.06405 -0.00008 0.00692 -0.00071 0.00615 -1.05790 D95 -3.12391 0.00023 0.00914 -0.00410 0.00498 -3.11893 D96 1.06242 0.00022 0.00840 -0.00285 0.00549 1.06792 D97 3.00739 -0.00052 0.00218 0.00492 0.00714 3.01453 D98 0.94752 -0.00020 0.00440 0.00153 0.00597 0.95349 D99 -1.14933 -0.00021 0.00366 0.00278 0.00648 -1.14285 D100 1.08250 -0.00016 0.00550 -0.00220 0.00329 1.08578 D101 -3.05196 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3.10882 -0.00011 -0.01214 0.00030 -0.01190 3.09692 D120 -1.18624 0.00034 -0.00688 -0.01337 -0.02025 -1.20649 D121 -1.43365 -0.00009 -0.00750 -0.01456 -0.02200 -1.45565 D122 0.93510 -0.00030 -0.01085 -0.00665 -0.01752 0.91758 D123 2.92323 0.00015 -0.00560 -0.02032 -0.02587 2.89736 D124 2.79833 -0.00008 -0.01052 -0.00260 -0.01314 2.78519 D125 -1.11610 -0.00029 -0.01387 0.00530 -0.00866 -1.12476 D126 0.87203 0.00016 -0.00861 -0.00836 -0.01701 0.85502 D127 1.90804 0.00018 0.00586 -0.02377 -0.01789 1.89015 D128 -2.17373 -0.00015 0.00724 -0.02183 -0.01460 -2.18833 D129 -0.11673 -0.00029 0.01189 -0.03905 -0.02719 -0.14392 D130 -1.51728 -0.00059 -0.00172 0.01180 0.01009 -1.50719 D131 2.66616 -0.00019 -0.00338 0.01233 0.00899 2.67515 D132 0.51454 0.00032 -0.00766 0.02763 0.02001 0.53455 D133 -0.27661 0.00070 0.00451 -0.00100 0.00354 -0.27307 D134 1.86112 -0.00026 -0.00234 0.01185 0.00954 1.87066 D135 -2.42525 -0.00074 -0.00439 0.00970 0.00535 -2.41990 D136 -2.64370 0.00106 0.00902 -0.01182 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-0.00003 0.00096 -0.00007 0.00089 2.58148 D155 -2.37815 -0.00077 -0.00015 -0.00226 -0.00242 -2.38057 D156 1.82230 -0.00039 -0.00294 0.00535 0.00240 1.82470 D157 -0.26407 -0.00040 -0.00268 0.00376 0.00107 -0.26300 D158 0.10537 0.00034 0.00092 0.00830 0.00920 0.11457 D159 2.21399 0.00016 -0.00045 0.00555 0.00509 2.21908 D160 -1.96218 0.00016 0.00182 0.00373 0.00553 -1.95665 D161 2.17163 0.00008 0.00407 -0.00118 0.00288 2.17451 D162 -2.00294 -0.00010 0.00270 -0.00394 -0.00123 -2.00417 D163 0.10407 -0.00009 0.00497 -0.00576 -0.00079 0.10328 D164 -2.01805 0.00020 0.00376 0.00171 0.00546 -2.01259 D165 0.09057 0.00003 0.00239 -0.00104 0.00135 0.09192 D166 2.19758 0.00003 0.00466 -0.00286 0.00179 2.19937 D167 -0.43584 0.00010 -0.01296 0.03934 0.02635 -0.40949 D168 1.67668 0.00005 -0.01362 0.04077 0.02713 1.70381 D169 -2.54648 0.00008 -0.01215 0.03742 0.02525 -2.52122 D170 0.84544 0.00006 0.00890 -0.02413 -0.01522 0.83021 D171 2.89443 -0.00007 0.00759 -0.02293 -0.01533 2.87910 D172 -1.25581 -0.00014 0.00937 -0.02640 -0.01703 -1.27284 D173 -1.25755 0.00007 0.00797 -0.02163 -0.01366 -1.27121 D174 0.79145 -0.00006 0.00666 -0.02043 -0.01377 0.77768 D175 2.92439 -0.00013 0.00844 -0.02389 -0.01547 2.90892 D176 2.91204 0.00014 0.00682 -0.01934 -0.01252 2.89952 D177 -1.32215 0.00001 0.00551 -0.01814 -0.01263 -1.33477 D178 0.81080 -0.00006 0.00728 -0.02160 -0.01433 0.79647 D179 -0.83944 -0.00016 -0.00055 -0.00299 -0.00356 -0.84300 D180 -2.93694 -0.00006 -0.00032 -0.00279 -0.00312 -2.94006 D181 1.27488 -0.00001 -0.00210 0.00176 -0.00035 1.27453 Item Value Threshold Converged? Maximum Force 0.003974 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.178155 0.001800 NO RMS Displacement 0.040593 0.001200 NO Predicted change in Energy=-6.822359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.353716 0.532993 -1.782216 2 6 0 -2.435898 1.330869 -0.954060 3 6 0 -3.363657 0.066934 -0.969772 4 6 0 0.819809 2.790373 -0.389558 5 6 0 -4.057660 0.399453 1.521186 6 6 0 -4.632160 -1.712044 0.373148 7 6 0 -3.575983 -0.580225 0.445569 8 6 0 -0.916037 1.086786 -0.843513 9 6 0 -0.027167 1.654092 0.287581 10 6 0 2.014689 2.325365 -1.214906 11 6 0 2.936110 1.493920 -0.326059 12 6 0 2.246875 0.220039 0.205086 13 6 0 0.907116 0.549705 0.950239 14 6 0 0.206577 -0.783796 1.417215 15 6 0 -1.287395 -0.715792 1.520952 16 6 0 -2.154701 -1.118300 0.581682 17 6 0 -1.825640 -1.816775 -0.730626 18 6 0 -2.730201 -1.093550 -1.774412 19 1 0 1.255397 1.060385 1.858022 20 6 0 -0.817959 2.368547 1.404002 21 16 0 2.082046 -1.027582 -1.208664 22 6 0 3.348905 -2.239483 -0.646737 23 6 0 4.347443 -1.541760 0.266312 24 16 0 3.373556 -0.576122 1.473478 25 1 0 -2.788737 2.041485 -0.207400 26 1 0 -2.554331 1.810853 -1.932145 27 1 0 -4.325873 0.384535 -1.389478 28 1 0 1.193454 3.439080 0.413118 29 1 0 0.144790 3.412166 -0.990547 30 1 0 -4.100241 -0.092187 2.499050 31 1 0 -5.069201 0.745036 1.282297 32 1 0 -3.427138 1.281161 1.623961 33 1 0 -4.769382 -2.151989 1.366239 34 1 0 -4.361353 -2.521706 -0.306402 35 1 0 -5.598541 -1.310892 0.047401 36 1 0 1.688417 1.745175 -2.081484 37 1 0 2.558851 3.199311 -1.591915 38 1 0 3.854153 1.218830 -0.851990 39 1 0 3.231827 2.103761 0.538065 40 1 0 0.495223 -1.568775 0.715506 41 1 0 0.639558 -1.056993 2.383812 42 1 0 -1.682080 -0.194408 2.389395 43 1 0 -2.075980 -2.881725 -0.657169 44 1 0 -0.769416 -1.748593 -0.990971 45 1 0 -2.151492 -0.730293 -2.622783 46 1 0 -3.509335 -1.756344 -2.159395 47 1 0 -1.374856 3.220429 1.000883 48 1 0 -0.123077 2.761231 2.152718 49 1 0 -1.518933 1.718484 1.918108 50 1 0 2.855817 -3.059241 -0.117734 51 1 0 3.838106 -2.639320 -1.540373 52 1 0 4.953039 -2.258123 0.828518 53 1 0 5.013059 -0.882153 -0.296585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298407 0.1743968 0.1602939 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.2698149255 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2570.1878976141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004230 -0.001195 0.000015 Ang= -0.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2883 1192. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2921 2919. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88417891 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0067 D1PCM: C-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 8 0.000175010 -0.000565854 -0.000929946 2 6 -0.000492126 0.000056447 0.000120290 3 6 -0.000339346 0.000678305 0.000188254 4 6 0.000156846 0.000187842 -0.000047574 5 6 0.000545339 -0.000370040 0.000338260 6 6 0.000268110 -0.000007471 0.000022831 7 6 -0.000379297 0.000116262 -0.000021883 8 6 0.000029370 0.000176609 0.000562767 9 6 0.000150302 -0.000100592 -0.000152394 10 6 0.000114688 0.000439938 0.000155584 11 6 0.000137385 -0.000063040 0.000098449 12 6 -0.000579475 -0.001373259 0.000622758 13 6 0.000176525 -0.000373841 -0.000572611 14 6 0.001374504 0.000324180 -0.000337020 15 6 0.000183261 0.000798234 0.000065539 16 6 0.000288129 -0.000513534 -0.000706106 17 6 0.000578560 0.000266976 0.000524313 18 6 -0.000695493 0.000345261 0.000376535 19 1 -0.000468230 0.000178900 -0.000410732 20 6 -0.000241212 -0.000233681 -0.000439639 21 16 -0.002012578 0.000030649 -0.000665219 22 6 0.000179236 0.000188967 0.000671256 23 6 -0.000219061 -0.000228434 -0.000317247 24 16 -0.000300552 -0.000710487 0.000112373 25 1 -0.000099100 -0.000048328 0.000339816 26 1 -0.000109296 -0.000046594 0.000081150 27 1 -0.000211738 -0.000136249 -0.000089387 28 1 0.000298493 0.000238751 -0.000047050 29 1 0.000124521 0.000045812 -0.000041133 30 1 0.000008837 0.000004982 -0.000071883 31 1 -0.000041833 0.000014606 0.000134647 32 1 -0.000005609 -0.000464043 0.000130123 33 1 0.000017262 -0.000075428 -0.000120089 34 1 -0.000000551 -0.000128691 -0.000077088 35 1 -0.000034163 -0.000053849 -0.000005136 36 1 0.000029814 0.000193913 0.000083588 37 1 0.000084403 -0.000034807 -0.000063750 38 1 0.000342953 0.000106534 0.000281377 39 1 0.000340221 0.000115665 0.000223247 40 1 0.000362863 0.000284615 -0.000715369 41 1 -0.000083603 0.000292621 0.000062116 42 1 0.000181907 0.000243308 0.000276487 43 1 0.000031046 -0.000001102 0.000413089 44 1 0.000527500 0.000369144 -0.000351395 45 1 0.000015461 0.000250015 0.000087088 46 1 -0.000048711 -0.000110682 -0.000227570 47 1 0.000013493 -0.000185250 0.000018346 48 1 -0.000224754 -0.000098160 0.000092585 49 1 -0.000269754 0.000035271 -0.000045615 50 1 0.000118715 -0.000083631 -0.000008248 51 1 0.000072673 -0.000049896 0.000025988 52 1 0.000021269 0.000026805 0.000119281 53 1 -0.000092214 0.000046329 0.000235948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012578 RMS 0.000368309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033934 RMS 0.000419230 Search for a local minimum. Step number 7 out of a maximum of 318 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 6 7 DE= -4.17D-04 DEPred=-6.82D-04 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.5676D-01 6.5894D-01 Trust test= 6.11D-01 RLast= 2.20D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00235 0.00275 0.00313 0.00361 Eigenvalues --- 0.00433 0.00466 0.00735 0.00752 0.00900 Eigenvalues --- 0.01064 0.01276 0.01401 0.01712 0.01884 Eigenvalues --- 0.02118 0.02308 0.02830 0.02916 0.03201 Eigenvalues --- 0.03441 0.03627 0.03960 0.04024 0.04119 Eigenvalues --- 0.04227 0.04332 0.04392 0.04558 0.04736 Eigenvalues --- 0.04790 0.04875 0.04926 0.05023 0.05112 Eigenvalues --- 0.05156 0.05173 0.05188 0.05459 0.05535 Eigenvalues --- 0.05576 0.05594 0.05613 0.05691 0.05793 Eigenvalues --- 0.05845 0.05926 0.06094 0.06212 0.06378 Eigenvalues --- 0.06794 0.06854 0.07033 0.07682 0.07768 Eigenvalues --- 0.07826 0.08026 0.08102 0.08209 0.08834 Eigenvalues --- 0.08890 0.09168 0.09364 0.09644 0.09762 Eigenvalues --- 0.09936 0.10061 0.10299 0.10596 0.10850 Eigenvalues --- 0.11018 0.11158 0.11206 0.12013 0.12543 Eigenvalues --- 0.13106 0.13845 0.15103 0.15704 0.15910 Eigenvalues --- 0.15944 0.15988 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16188 0.16453 0.17191 Eigenvalues --- 0.18545 0.19193 0.20081 0.20338 0.20760 Eigenvalues --- 0.21391 0.21881 0.22157 0.23832 0.24308 Eigenvalues --- 0.24837 0.25151 0.25389 0.25480 0.25554 Eigenvalues --- 0.26369 0.26577 0.26957 0.27154 0.27349 Eigenvalues --- 0.27755 0.27897 0.28693 0.28786 0.29284 Eigenvalues --- 0.29405 0.29957 0.30172 0.30771 0.32291 Eigenvalues --- 0.33274 0.33417 0.33706 0.33735 0.33768 Eigenvalues --- 0.33789 0.33826 0.33862 0.33961 0.33968 Eigenvalues --- 0.34020 0.34029 0.34053 0.34069 0.34076 Eigenvalues --- 0.34108 0.34129 0.34146 0.34205 0.34228 Eigenvalues --- 0.34334 0.34345 0.34366 0.34423 0.34480 Eigenvalues --- 0.34730 0.34949 0.35153 0.35227 0.35837 Eigenvalues --- 0.40526 0.53737 0.88135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.28655161D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.46168 0.19737 0.11814 0.11983 0.10297 Iteration 1 RMS(Cart)= 0.01763109 RMS(Int)= 0.00008993 Iteration 2 RMS(Cart)= 0.00016058 RMS(Int)= 0.00003955 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31756 -0.00091 -0.00093 0.00020 -0.00072 2.31683 R2 2.96303 0.00047 0.00163 -0.00071 0.00092 2.96394 R3 2.91641 -0.00015 -0.00048 -0.00013 -0.00061 2.91580 R4 2.05882 -0.00034 -0.00004 -0.00042 -0.00046 2.05836 R5 2.07101 0.00009 -0.00011 0.00016 0.00005 2.07106 R6 2.96819 0.00096 0.00259 -0.00070 0.00192 2.97010 R7 2.92477 0.00029 0.00178 -0.00099 0.00078 2.92555 R8 2.07258 -0.00001 -0.00032 0.00029 -0.00003 2.07255 R9 2.96814 -0.00095 -0.00001 -0.00123 -0.00122 2.96693 R10 2.88155 -0.00041 -0.00062 0.00046 -0.00014 2.88141 R11 2.07416 -0.00008 -0.00030 0.00016 -0.00014 2.07402 R12 2.07308 -0.00003 -0.00013 0.00007 -0.00006 2.07302 R13 2.89611 -0.00023 -0.00004 -0.00034 -0.00038 2.89573 R14 2.06987 0.00001 -0.00019 0.00018 -0.00001 2.06986 R15 2.06984 -0.00005 0.00009 -0.00017 -0.00008 2.06976 R16 2.05757 0.00030 -0.00032 0.00041 0.00009 2.05766 R17 2.92863 -0.00015 -0.00064 0.00024 -0.00040 2.92823 R18 2.06889 0.00004 0.00005 -0.00003 0.00002 2.06892 R19 2.06203 -0.00010 -0.00040 0.00032 -0.00008 2.06195 R20 2.07089 -0.00003 -0.00022 0.00017 -0.00005 2.07084 R21 2.88336 -0.00064 -0.00050 -0.00018 -0.00068 2.88268 R22 2.92224 0.00010 0.00265 -0.00193 0.00070 2.92294 R23 3.00679 0.00044 0.00277 -0.00204 0.00074 3.00752 R24 2.91667 0.00001 0.00058 -0.00078 -0.00020 2.91647 R25 2.88477 -0.00007 -0.00005 0.00005 -0.00001 2.88476 R26 2.06494 0.00018 0.00008 0.00016 0.00024 2.06518 R27 2.07184 -0.00003 -0.00012 0.00007 -0.00004 2.07180 R28 2.91529 -0.00129 -0.00126 -0.00151 -0.00279 2.91249 R29 2.06584 0.00002 0.00016 -0.00015 0.00001 2.06585 R30 2.07532 -0.00012 -0.00033 0.00013 -0.00020 2.07512 R31 2.96325 0.00303 0.00578 -0.00039 0.00538 2.96863 R32 3.57673 0.00013 0.00160 -0.00126 0.00038 3.57711 R33 3.54146 0.00015 0.00411 -0.00291 0.00121 3.54267 R34 2.98017 0.00259 0.00542 -0.00032 0.00510 2.98527 R35 2.07540 -0.00006 -0.00043 0.00030 -0.00013 2.07527 R36 2.83291 0.00051 0.00115 0.00013 0.00128 2.83419 R37 2.06310 -0.00069 -0.00126 0.00021 -0.00105 2.06204 R38 2.06700 -0.00025 -0.00092 0.00052 -0.00040 2.06660 R39 2.53284 -0.00006 -0.00002 0.00007 0.00007 2.53291 R40 2.05434 -0.00019 -0.00073 0.00028 -0.00045 2.05389 R41 2.87729 0.00047 0.00184 -0.00122 0.00062 2.87791 R42 2.94626 0.00061 0.00086 0.00070 0.00156 2.94782 R43 2.07197 0.00028 0.00029 0.00014 0.00042 2.07240 R44 2.05975 -0.00067 -0.00091 0.00003 -0.00088 2.05887 R45 2.05849 -0.00005 0.00008 -0.00006 0.00003 2.05852 R46 2.06539 -0.00018 -0.00033 0.00006 -0.00026 2.06513 R47 2.06866 -0.00009 -0.00009 -0.00006 -0.00015 2.06851 R48 2.06805 0.00000 -0.00010 0.00011 0.00001 2.06806 R49 2.05125 -0.00020 -0.00070 -0.00011 -0.00081 2.05043 R50 3.47905 0.00059 -0.00126 0.00194 0.00069 3.47974 R51 2.87683 0.00029 0.00075 -0.00024 0.00048 2.87731 R52 2.06576 0.00007 0.00054 -0.00041 0.00013 2.06589 R53 2.06817 -0.00002 0.00002 -0.00003 -0.00001 2.06816 R54 3.45265 0.00034 0.00126 -0.00002 0.00122 3.45387 R55 2.06664 0.00007 0.00030 -0.00018 0.00013 2.06676 R56 2.06576 0.00006 0.00028 -0.00018 0.00010 2.06585 A1 2.04422 0.00130 0.00107 0.00024 0.00138 2.04560 A2 1.91880 -0.00055 -0.00142 0.00118 -0.00026 1.91854 A3 1.85476 -0.00002 0.00184 -0.00179 0.00005 1.85481 A4 1.95305 -0.00069 -0.00154 0.00053 -0.00103 1.95202 A5 1.81277 -0.00021 -0.00174 0.00124 -0.00052 1.81225 A6 1.86604 0.00017 0.00220 -0.00184 0.00037 1.86641 A7 1.98568 -0.00069 0.00008 0.00027 0.00038 1.98606 A8 1.94707 0.00074 0.00163 -0.00031 0.00131 1.94838 A9 1.86452 -0.00022 -0.00293 0.00112 -0.00182 1.86270 A10 1.78734 -0.00006 0.00065 -0.00115 -0.00050 1.78684 A11 1.92362 0.00042 0.00032 0.00061 0.00092 1.92454 A12 1.95763 -0.00019 0.00046 -0.00064 -0.00017 1.95745 A13 2.02115 0.00023 0.00106 0.00116 0.00226 2.02341 A14 1.87116 -0.00037 -0.00089 -0.00179 -0.00269 1.86847 A15 1.89064 -0.00010 -0.00070 0.00003 -0.00068 1.88995 A16 1.88526 0.00029 -0.00048 0.00114 0.00065 1.88591 A17 1.93744 -0.00011 0.00105 -0.00060 0.00043 1.93788 A18 1.84950 0.00004 -0.00021 -0.00007 -0.00028 1.84921 A19 1.93036 0.00014 -0.00024 0.00054 0.00030 1.93067 A20 1.91652 -0.00013 0.00042 -0.00097 -0.00055 1.91597 A21 1.98438 -0.00026 -0.00176 0.00134 -0.00043 1.98395 A22 1.87594 0.00003 -0.00016 0.00023 0.00007 1.87601 A23 1.87729 -0.00002 0.00017 -0.00039 -0.00022 1.87707 A24 1.87537 0.00026 0.00168 -0.00082 0.00086 1.87624 A25 1.91400 -0.00012 -0.00004 -0.00045 -0.00048 1.91351 A26 1.98435 -0.00010 -0.00116 0.00053 -0.00063 1.98372 A27 1.92574 -0.00003 -0.00073 0.00081 0.00008 1.92581 A28 1.87322 0.00012 0.00089 -0.00044 0.00046 1.87368 A29 1.88200 0.00006 0.00021 0.00001 0.00021 1.88221 A30 1.88111 0.00009 0.00094 -0.00051 0.00043 1.88153 A31 1.99493 0.00023 0.00145 0.00087 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0.01147 0.01528 0.73896 D119 3.09692 -0.00011 0.00028 0.01177 0.01207 3.10898 D120 -1.20649 0.00031 0.00725 0.01058 0.01784 -1.18865 D121 -1.45565 0.00088 0.00799 0.01767 0.02569 -1.42996 D122 0.91758 0.00075 0.00447 0.01796 0.02248 0.94006 D123 2.89736 0.00117 0.01143 0.01677 0.02825 2.92561 D124 2.78519 -0.00017 0.00102 0.01527 0.01624 2.80143 D125 -1.12476 -0.00029 -0.00250 0.01556 0.01302 -1.11173 D126 0.85502 0.00013 0.00446 0.01437 0.01880 0.87382 D127 1.89015 -0.00036 0.01589 0.00045 0.01633 1.90648 D128 -2.18833 -0.00051 0.01451 -0.00617 0.00833 -2.18000 D129 -0.14392 0.00065 0.02415 -0.00481 0.01933 -0.12459 D130 -1.50719 0.00066 -0.00890 -0.00067 -0.00957 -1.51676 D131 2.67515 0.00027 -0.00908 -0.00039 -0.00947 2.66568 D132 0.53455 -0.00066 -0.01759 0.00127 -0.01631 0.51823 D133 -0.27307 0.00037 -0.00026 0.00812 0.00789 -0.26518 D134 1.87066 0.00002 -0.00707 0.01154 0.00449 1.87515 D135 -2.41990 0.00016 -0.00606 0.01046 0.00442 -2.41548 D136 -2.64647 0.00074 0.00474 0.00810 0.01284 -2.63363 D137 -0.50274 0.00040 -0.00207 0.01151 0.00944 -0.49330 D138 1.48988 0.00053 -0.00106 0.01043 0.00937 1.49926 D139 1.70371 0.00007 -0.00013 0.00689 0.00679 1.71050 D140 -2.43574 -0.00028 -0.00694 0.01030 0.00338 -2.43236 D141 -0.44312 -0.00014 -0.00593 0.00923 0.00332 -0.43980 D142 1.68838 0.00034 -0.00059 -0.00414 -0.00468 1.68369 D143 -1.32979 0.00041 0.00238 -0.00734 -0.00495 -1.33474 D144 -0.43243 0.00000 0.00378 -0.00693 -0.00312 -0.43555 D145 2.83258 0.00007 0.00674 -0.01013 -0.00339 2.82920 D146 -2.47502 0.00039 0.00460 -0.00547 -0.00085 -2.47587 D147 0.78999 0.00046 0.00756 -0.00868 -0.00111 0.78888 D148 -2.71107 0.00075 0.00669 -0.00178 0.00489 -2.70617 D149 0.08530 0.00085 0.00958 -0.00407 0.00550 0.09081 D150 0.30495 0.00070 0.00384 0.00141 0.00525 0.31021 D151 3.10133 0.00080 0.00673 -0.00088 0.00586 3.10719 D152 0.46392 0.00029 0.00303 -0.00225 0.00076 0.46468 D153 -1.61401 0.00000 -0.00133 -0.00006 -0.00138 -1.61538 D154 2.58148 0.00023 -0.00025 0.00028 0.00003 2.58151 D155 -2.38057 0.00033 0.00073 -0.00025 0.00045 -2.38012 D156 1.82470 0.00004 -0.00363 0.00194 -0.00170 1.82300 D157 -0.26300 0.00027 -0.00255 0.00228 -0.00029 -0.26330 D158 0.11457 -0.00012 -0.00414 0.00292 -0.00121 0.11336 D159 2.21908 -0.00009 -0.00228 0.00292 0.00065 2.21973 D160 -1.95665 -0.00003 -0.00138 0.00221 0.00084 -1.95581 D161 2.17451 0.00012 0.00128 0.00025 0.00153 2.17604 D162 -2.00417 0.00015 0.00314 0.00024 0.00338 -2.00078 D163 0.10328 0.00021 0.00404 -0.00046 0.00358 0.10686 D164 -2.01259 0.00006 -0.00028 0.00135 0.00107 -2.01152 D165 0.09192 0.00009 0.00158 0.00135 0.00293 0.09485 D166 2.19937 0.00015 0.00248 0.00065 0.00312 2.20249 D167 -0.40949 -0.00040 -0.02369 0.00729 -0.01641 -0.42590 D168 1.70381 -0.00032 -0.02465 0.00774 -0.01687 1.68695 D169 -2.52122 -0.00013 -0.02278 0.00707 -0.01572 -2.53694 D170 0.83021 0.00014 0.01401 -0.00688 0.00718 0.83739 D171 2.87910 0.00019 0.01361 -0.00705 0.00658 2.88569 D172 -1.27284 -0.00001 0.01514 -0.00984 0.00531 -1.26753 D173 -1.27121 0.00002 0.01257 -0.00596 0.00663 -1.26459 D174 0.77768 0.00007 0.01218 -0.00613 0.00603 0.78371 D175 2.90892 -0.00013 0.01371 -0.00893 0.00476 2.91368 D176 2.89952 0.00003 0.01154 -0.00511 0.00647 2.90600 D177 -1.33477 0.00007 0.01114 -0.00528 0.00588 -1.32889 D178 0.79647 -0.00012 0.01268 -0.00808 0.00461 0.80108 D179 -0.84300 0.00028 0.00285 0.00394 0.00671 -0.83630 D180 -2.94006 0.00019 0.00259 0.00486 0.00741 -2.93265 D181 1.27453 0.00013 0.00014 0.00693 0.00705 1.28158 Item Value Threshold Converged? Maximum Force 0.003034 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.086662 0.001800 NO RMS Displacement 0.017677 0.001200 NO Predicted change in Energy=-1.694514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.330080 0.520222 -1.779450 2 6 0 -2.422041 1.317659 -0.981001 3 6 0 -3.352259 0.054833 -0.983428 4 6 0 0.824363 2.786883 -0.400743 5 6 0 -4.056914 0.424170 1.502105 6 6 0 -4.635771 -1.699382 0.380085 7 6 0 -3.575541 -0.570968 0.440929 8 6 0 -0.903950 1.075267 -0.849014 9 6 0 -0.024924 1.657125 0.282888 10 6 0 2.026681 2.318225 -1.212984 11 6 0 2.941091 1.492504 -0.311658 12 6 0 2.246479 0.221373 0.214761 13 6 0 0.906334 0.559330 0.961500 14 6 0 0.198616 -0.767727 1.444853 15 6 0 -1.296882 -0.699582 1.535456 16 6 0 -2.157939 -1.112857 0.595061 17 6 0 -1.823549 -1.832501 -0.704783 18 6 0 -2.717412 -1.120192 -1.766372 19 1 0 1.254519 1.082784 1.861930 20 6 0 -0.818433 2.390183 1.385083 21 16 0 2.072976 -1.008741 -1.213484 22 6 0 3.314392 -2.246957 -0.650942 23 6 0 4.328039 -1.567232 0.259453 24 16 0 3.375482 -0.587996 1.473639 25 1 0 -2.781680 2.042191 -0.251514 26 1 0 -2.528735 1.779571 -1.969117 27 1 0 -4.310358 0.369411 -1.414635 28 1 0 1.189397 3.443812 0.399103 29 1 0 0.151620 3.401127 -1.011906 30 1 0 -4.115578 -0.057434 2.484118 31 1 0 -5.061780 0.778773 1.248881 32 1 0 -3.416746 1.299146 1.603274 33 1 0 -4.781971 -2.121143 1.379775 34 1 0 -4.362619 -2.521542 -0.283260 35 1 0 -5.597975 -1.300071 0.040109 36 1 0 1.708327 1.732797 -2.079145 37 1 0 2.573179 3.190769 -1.589799 38 1 0 3.863312 1.213120 -0.827934 39 1 0 3.229049 2.103682 0.554008 40 1 0 0.489570 -1.563069 0.756766 41 1 0 0.624425 -1.028548 2.417794 42 1 0 -1.698813 -0.168824 2.394550 43 1 0 -2.077374 -2.895882 -0.618346 44 1 0 -0.765414 -1.771729 -0.957134 45 1 0 -2.132068 -0.772791 -2.616848 46 1 0 -3.497560 -1.784595 -2.146093 47 1 0 -1.370063 3.238160 0.966986 48 1 0 -0.124372 2.792109 2.129654 49 1 0 -1.523627 1.750979 1.906078 50 1 0 2.805785 -3.055456 -0.119174 51 1 0 3.794264 -2.658415 -1.544356 52 1 0 4.923680 -2.295007 0.817753 53 1 0 5.002628 -0.918833 -0.305878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4289894 0.1748344 0.1606430 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.7569544101 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2570.6749748130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002692 0.000580 0.001088 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 2914 1178. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2078 851. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88431592 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0067 D1PCM: C-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 8 0.000489462 0.000347249 -0.000321409 2 6 0.000144156 0.000196714 0.000293789 3 6 -0.000050594 0.000195535 -0.000020671 4 6 -0.000170284 -0.000139125 0.000082347 5 6 0.000114877 -0.000108382 0.000113860 6 6 0.000095635 0.000062376 -0.000001165 7 6 -0.000016039 0.000029503 -0.000077117 8 6 -0.001013745 0.000002013 -0.000593398 9 6 0.000247542 -0.000025494 0.000009857 10 6 -0.000069187 0.000066652 -0.000248020 11 6 -0.000028910 0.000042547 0.000053110 12 6 -0.000009921 -0.000467345 0.000212760 13 6 0.000034669 -0.000128534 -0.000189284 14 6 0.000302899 -0.000040966 0.000040062 15 6 -0.000108523 0.000300980 0.000042650 16 6 -0.000065577 -0.000215849 -0.000328758 17 6 0.000199905 0.000012521 0.000197746 18 6 -0.000282528 -0.000043982 0.000058386 19 1 -0.000127561 -0.000048412 0.000013214 20 6 0.000161664 0.000133450 -0.000040731 21 16 0.000122533 0.000111208 0.000347193 22 6 0.000101067 -0.000109901 0.000138617 23 6 -0.000156974 -0.000086649 -0.000022419 24 16 -0.000171880 0.000033474 -0.000141634 25 1 0.000161755 -0.000115972 -0.000024220 26 1 -0.000001043 -0.000068475 0.000091716 27 1 -0.000045502 -0.000067649 -0.000036411 28 1 0.000038142 0.000094940 0.000046874 29 1 0.000035730 0.000018961 0.000005885 30 1 -0.000028336 -0.000014255 -0.000004039 31 1 -0.000012736 0.000019805 0.000014131 32 1 -0.000080099 -0.000258766 0.000025803 33 1 -0.000007978 -0.000024859 -0.000035575 34 1 0.000002052 -0.000032003 -0.000034006 35 1 0.000003076 -0.000017448 -0.000001403 36 1 -0.000046091 -0.000017902 -0.000028432 37 1 0.000008188 0.000010006 -0.000066609 38 1 0.000130284 -0.000001266 0.000141845 39 1 0.000085656 0.000027001 0.000072442 40 1 -0.000003843 0.000047426 -0.000100795 41 1 -0.000060102 0.000062006 -0.000003734 42 1 0.000004856 0.000031797 0.000041836 43 1 -0.000001992 0.000004190 0.000148018 44 1 0.000103530 0.000075721 -0.000107352 45 1 -0.000074941 -0.000011738 0.000035648 46 1 -0.000044895 -0.000056633 -0.000077314 47 1 -0.000001729 0.000004039 0.000050199 48 1 -0.000037676 0.000013911 0.000084238 49 1 0.000088056 0.000216944 0.000035837 50 1 0.000059507 -0.000029212 0.000016358 51 1 0.000015421 -0.000027800 0.000019547 52 1 0.000053064 -0.000053854 0.000021171 53 1 -0.000085040 0.000051506 0.000049355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013745 RMS 0.000155721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624663 RMS 0.000144348 Search for a local minimum. Step number 8 out of a maximum of 318 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 6 7 8 DE= -1.37D-04 DEPred=-1.69D-04 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 6.0000D-01 3.3858D-01 Trust test= 8.09D-01 RLast= 1.13D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00276 0.00330 0.00362 Eigenvalues --- 0.00441 0.00578 0.00740 0.00829 0.00918 Eigenvalues --- 0.01066 0.01347 0.01421 0.01725 0.01935 Eigenvalues --- 0.02155 0.02376 0.02831 0.02937 0.03245 Eigenvalues --- 0.03462 0.03695 0.03967 0.04033 0.04141 Eigenvalues --- 0.04219 0.04305 0.04405 0.04574 0.04764 Eigenvalues --- 0.04808 0.04884 0.04965 0.05035 0.05143 Eigenvalues --- 0.05145 0.05181 0.05188 0.05459 0.05531 Eigenvalues --- 0.05590 0.05600 0.05611 0.05688 0.05819 Eigenvalues --- 0.05849 0.05903 0.06130 0.06315 0.06523 Eigenvalues --- 0.06845 0.06858 0.07096 0.07681 0.07794 Eigenvalues --- 0.07932 0.07976 0.08149 0.08192 0.08757 Eigenvalues --- 0.08852 0.09244 0.09371 0.09696 0.09735 Eigenvalues --- 0.09957 0.10088 0.10292 0.10577 0.10812 Eigenvalues --- 0.10994 0.11134 0.11187 0.12026 0.12538 Eigenvalues --- 0.13139 0.13738 0.15457 0.15744 0.15926 Eigenvalues --- 0.15956 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16169 0.16545 0.17200 Eigenvalues --- 0.18636 0.19664 0.20130 0.20500 0.20754 Eigenvalues --- 0.21279 0.22125 0.22264 0.23827 0.24227 Eigenvalues --- 0.24817 0.25120 0.25283 0.25471 0.25642 Eigenvalues --- 0.26390 0.26904 0.27005 0.27320 0.27492 Eigenvalues --- 0.27750 0.28128 0.28731 0.28777 0.29185 Eigenvalues --- 0.29362 0.29958 0.30081 0.30961 0.32353 Eigenvalues --- 0.33266 0.33471 0.33708 0.33730 0.33777 Eigenvalues --- 0.33794 0.33827 0.33864 0.33962 0.33970 Eigenvalues --- 0.34020 0.34032 0.34049 0.34070 0.34077 Eigenvalues --- 0.34109 0.34133 0.34147 0.34206 0.34210 Eigenvalues --- 0.34336 0.34346 0.34365 0.34424 0.34498 Eigenvalues --- 0.34743 0.34978 0.35188 0.35232 0.35510 Eigenvalues --- 0.41636 0.53739 0.88223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.92049979D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49441 0.21575 0.13706 0.08169 0.07109 Iteration 1 RMS(Cart)= 0.01128281 RMS(Int)= 0.00003552 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00001570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31683 -0.00051 0.00020 -0.00084 -0.00064 2.31620 R2 2.96394 -0.00034 0.00090 -0.00163 -0.00073 2.96321 R3 2.91580 -0.00046 0.00019 -0.00109 -0.00090 2.91491 R4 2.05836 0.00008 0.00023 -0.00021 0.00003 2.05839 R5 2.07106 -0.00002 -0.00009 0.00001 -0.00009 2.07097 R6 2.97010 0.00002 0.00070 0.00001 0.00072 2.97082 R7 2.92555 0.00014 0.00060 -0.00016 0.00044 2.92599 R8 2.07255 -0.00003 -0.00020 0.00016 -0.00004 2.07251 R9 2.96693 0.00009 0.00084 -0.00164 -0.00079 2.96613 R10 2.88141 -0.00001 -0.00048 0.00009 -0.00039 2.88102 R11 2.07402 -0.00009 -0.00001 -0.00019 -0.00019 2.07383 R12 2.07302 -0.00001 -0.00002 -0.00004 -0.00006 2.07296 R13 2.89573 -0.00009 0.00028 -0.00062 -0.00033 2.89540 R14 2.06986 -0.00003 -0.00009 0.00003 -0.00006 2.06981 R15 2.06976 0.00001 0.00012 -0.00015 -0.00003 2.06973 R16 2.05766 0.00023 -0.00035 0.00070 0.00036 2.05802 R17 2.92823 0.00002 -0.00002 0.00001 -0.00001 2.92822 R18 2.06892 0.00000 0.00007 -0.00012 -0.00005 2.06887 R19 2.06195 -0.00004 -0.00027 0.00017 -0.00011 2.06185 R20 2.07084 -0.00001 -0.00014 0.00012 -0.00003 2.07082 R21 2.88268 -0.00015 0.00021 -0.00042 -0.00021 2.88247 R22 2.92294 -0.00003 0.00078 -0.00110 -0.00033 2.92261 R23 3.00752 0.00034 0.00117 -0.00024 0.00094 3.00846 R24 2.91647 -0.00001 0.00058 -0.00072 -0.00014 2.91633 R25 2.88476 0.00030 -0.00012 0.00055 0.00042 2.88518 R26 2.06518 -0.00002 -0.00015 0.00022 0.00008 2.06526 R27 2.07180 0.00001 -0.00012 0.00011 -0.00001 2.07179 R28 2.91249 -0.00013 0.00102 -0.00113 -0.00012 2.91237 R29 2.06585 0.00005 0.00011 -0.00014 -0.00004 2.06581 R30 2.07512 -0.00004 -0.00005 -0.00007 -0.00012 2.07500 R31 2.96863 0.00062 0.00015 0.00208 0.00223 2.97086 R32 3.57711 0.00036 0.00088 0.00066 0.00154 3.57865 R33 3.54267 -0.00014 0.00087 -0.00116 -0.00029 3.54238 R34 2.98527 0.00020 0.00094 0.00038 0.00132 2.98660 R35 2.07527 -0.00002 -0.00009 -0.00004 -0.00013 2.07514 R36 2.83419 0.00016 -0.00042 0.00081 0.00040 2.83459 R37 2.06204 -0.00009 -0.00002 -0.00023 -0.00024 2.06180 R38 2.06660 -0.00009 -0.00036 0.00009 -0.00027 2.06633 R39 2.53291 -0.00012 0.00002 -0.00031 -0.00027 2.53264 R40 2.05389 -0.00004 -0.00020 0.00006 -0.00014 2.05376 R41 2.87791 0.00017 0.00064 -0.00050 0.00014 2.87805 R42 2.94782 0.00035 -0.00063 0.00172 0.00108 2.94890 R43 2.07240 0.00010 -0.00013 0.00037 0.00024 2.07264 R44 2.05887 -0.00015 0.00004 -0.00037 -0.00032 2.05855 R45 2.05852 0.00009 -0.00002 0.00006 0.00004 2.05856 R46 2.06513 -0.00009 -0.00010 -0.00014 -0.00024 2.06488 R47 2.06851 -0.00003 0.00011 -0.00021 -0.00010 2.06841 R48 2.06806 -0.00005 -0.00004 -0.00008 -0.00013 2.06794 R49 2.05043 0.00019 -0.00021 0.00029 0.00008 2.05052 R50 3.47974 0.00025 -0.00062 0.00213 0.00151 3.48124 R51 2.87731 -0.00005 0.00000 0.00024 0.00024 2.87755 R52 2.06589 0.00004 0.00016 -0.00015 0.00001 2.06590 R53 2.06816 0.00000 -0.00004 0.00005 0.00001 2.06817 R54 3.45387 0.00003 0.00004 0.00054 0.00058 3.45444 R55 2.06676 0.00008 0.00003 0.00008 0.00012 2.06688 R56 2.06585 0.00005 0.00005 -0.00001 0.00004 2.06589 A1 2.04560 0.00018 -0.00078 0.00025 -0.00051 2.04510 A2 1.91854 -0.00008 -0.00086 0.00077 -0.00010 1.91844 A3 1.85481 0.00004 0.00137 -0.00124 0.00013 1.85494 A4 1.95202 -0.00013 0.00008 -0.00057 -0.00049 1.95153 A5 1.81225 -0.00008 -0.00065 0.00061 -0.00005 1.81220 A6 1.86641 0.00009 0.00117 0.00010 0.00127 1.86768 A7 1.98606 -0.00023 0.00012 -0.00149 -0.00136 1.98470 A8 1.94838 0.00009 -0.00001 -0.00032 -0.00033 1.94805 A9 1.86270 -0.00006 -0.00066 -0.00005 -0.00072 1.86198 A10 1.78684 0.00006 0.00095 0.00011 0.00106 1.78791 A11 1.92454 0.00011 -0.00080 0.00158 0.00077 1.92531 A12 1.95745 0.00004 0.00046 0.00020 0.00066 1.95811 A13 2.02341 0.00023 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-0.00014 -0.00307 -0.00119 -0.00426 -0.49756 D138 1.49926 -0.00008 -0.00220 -0.00173 -0.00392 1.49533 D139 1.71050 -0.00011 -0.00048 -0.00216 -0.00263 1.70787 D140 -2.43236 -0.00013 -0.00257 -0.00129 -0.00385 -2.43621 D141 -0.43980 -0.00007 -0.00170 -0.00183 -0.00352 -0.44332 D142 1.68369 -0.00006 0.00126 -0.00212 -0.00083 1.68287 D143 -1.33474 -0.00006 0.00326 -0.00377 -0.00050 -1.33524 D144 -0.43555 -0.00001 0.00339 -0.00294 0.00047 -0.43508 D145 2.82920 -0.00002 0.00539 -0.00459 0.00080 2.83000 D146 -2.47587 -0.00005 0.00251 -0.00278 -0.00025 -2.47612 D147 0.78888 -0.00005 0.00451 -0.00444 0.00008 0.78896 D148 -2.70617 -0.00006 0.00167 0.00052 0.00218 -2.70400 D149 0.09081 -0.00002 0.00244 0.00026 0.00270 0.09351 D150 0.31021 -0.00005 -0.00033 0.00223 0.00190 0.31211 D151 3.10719 -0.00001 0.00044 0.00197 0.00242 3.10961 D152 0.46468 0.00004 0.00164 -0.00137 0.00027 0.46495 D153 -1.61538 -0.00002 0.00087 -0.00178 -0.00090 -1.61628 D154 2.58151 0.00000 0.00034 -0.00043 -0.00008 2.58142 D155 -2.38012 0.00008 0.00104 -0.00088 0.00013 -2.37999 D156 1.82300 0.00001 0.00027 -0.00129 -0.00104 1.82196 D157 -0.26330 0.00003 -0.00026 0.00005 -0.00022 -0.26352 D158 0.11336 -0.00011 -0.00224 0.00027 -0.00197 0.11140 D159 2.21973 -0.00007 -0.00284 0.00107 -0.00177 2.21796 D160 -1.95581 -0.00005 -0.00234 0.00105 -0.00129 -1.95710 D161 2.17604 0.00000 -0.00130 0.00072 -0.00058 2.17546 D162 -2.00078 0.00004 -0.00190 0.00152 -0.00038 -2.00116 D163 0.10686 0.00006 -0.00140 0.00150 0.00010 0.10697 D164 -2.01152 0.00000 -0.00191 0.00138 -0.00053 -2.01205 D165 0.09485 0.00003 -0.00251 0.00218 -0.00033 0.09452 D166 2.20249 0.00005 -0.00201 0.00216 0.00015 2.20264 D167 -0.42590 -0.00008 0.00013 0.00247 0.00259 -0.42331 D168 1.68695 -0.00008 0.00017 0.00186 0.00203 1.68898 D169 -2.53694 -0.00002 0.00049 0.00218 0.00267 -2.53427 D170 0.83739 0.00005 0.00203 -0.00081 0.00123 0.83862 D171 2.88569 0.00000 0.00168 -0.00130 0.00039 2.88607 D172 -1.26753 0.00000 0.00374 -0.00295 0.00080 -1.26673 D173 -1.26459 0.00001 0.00170 -0.00049 0.00121 -1.26338 D174 0.78371 -0.00003 0.00135 -0.00098 0.00037 0.78408 D175 2.91368 -0.00003 0.00341 -0.00263 0.00078 2.91446 D176 2.90600 0.00004 0.00086 0.00017 0.00103 2.90703 D177 -1.32889 -0.00001 0.00051 -0.00032 0.00019 -1.32870 D178 0.80108 -0.00001 0.00257 -0.00197 0.00060 0.80168 D179 -0.83630 -0.00013 -0.00402 -0.00069 -0.00471 -0.84100 D180 -2.93265 -0.00008 -0.00426 -0.00008 -0.00434 -2.93699 D181 1.28158 -0.00014 -0.00538 0.00034 -0.00504 1.27654 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.071005 0.001800 NO RMS Displacement 0.011277 0.001200 NO Predicted change in Energy=-3.789828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.340482 0.512069 -1.776714 2 6 0 -2.428901 1.317620 -0.979792 3 6 0 -3.359361 0.055453 -0.981610 4 6 0 0.816100 2.783736 -0.402584 5 6 0 -4.048587 0.424484 1.508832 6 6 0 -4.642316 -1.695704 0.387584 7 6 0 -3.577788 -0.571097 0.443591 8 6 0 -0.911391 1.073957 -0.849011 9 6 0 -0.029992 1.652918 0.282292 10 6 0 2.014053 2.315722 -1.221229 11 6 0 2.934660 1.492208 -0.323820 12 6 0 2.247118 0.220749 0.210836 13 6 0 0.904556 0.555026 0.957376 14 6 0 0.198011 -0.774297 1.438503 15 6 0 -1.297588 -0.707047 1.531560 16 6 0 -2.161190 -1.116834 0.592178 17 6 0 -1.831864 -1.834936 -0.709895 18 6 0 -2.726743 -1.118377 -1.768607 19 1 0 1.251852 1.078452 1.858080 20 6 0 -0.821435 2.384141 1.387085 21 16 0 2.082465 -1.021921 -1.208642 22 6 0 3.341979 -2.240995 -0.641928 23 6 0 4.348404 -1.542233 0.262259 24 16 0 3.383823 -0.570939 1.473789 25 1 0 -2.787057 2.041620 -0.249028 26 1 0 -2.535888 1.779588 -1.967799 27 1 0 -4.318346 0.371865 -1.409435 28 1 0 1.184022 3.439027 0.397143 29 1 0 0.140044 3.398532 -1.009462 30 1 0 -4.107944 -0.059359 2.489669 31 1 0 -5.051467 0.787209 1.259337 32 1 0 -3.400921 1.294113 1.610410 33 1 0 -4.785955 -2.115847 1.388301 34 1 0 -4.374458 -2.519215 -0.276149 35 1 0 -5.604383 -1.293151 0.051104 36 1 0 1.691514 1.729205 -2.085155 37 1 0 2.557280 3.188791 -1.601518 38 1 0 3.854370 1.212121 -0.844138 39 1 0 3.226748 2.104965 0.539262 40 1 0 0.487673 -1.566835 0.746848 41 1 0 0.626010 -1.038016 2.409539 42 1 0 -1.698164 -0.179146 2.392951 43 1 0 -2.086804 -2.898322 -0.625225 44 1 0 -0.774175 -1.775257 -0.963640 45 1 0 -2.142335 -0.769400 -2.619107 46 1 0 -3.508639 -1.780291 -2.148710 47 1 0 -1.370968 3.234667 0.971549 48 1 0 -0.125712 2.782050 2.132164 49 1 0 -1.528259 1.744949 1.905975 50 1 0 2.845855 -3.053099 -0.103884 51 1 0 3.825243 -2.651010 -1.534183 52 1 0 4.955527 -2.258433 0.823272 53 1 0 5.012236 -0.887516 -0.308539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4299118 0.1742643 0.1602720 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2569.6813621065 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2569.5994080834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000749 -0.000388 -0.000822 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2430 1362. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1749 1465. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88433826 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0067 D1PCM: C-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 8 -0.000127186 -0.000029997 0.000249664 2 6 -0.000095296 -0.000059655 -0.000009575 3 6 0.000133068 -0.000180976 -0.000023099 4 6 -0.000105673 -0.000058134 0.000058227 5 6 -0.000055615 0.000082852 -0.000088533 6 6 -0.000014637 -0.000057833 -0.000062041 7 6 0.000063233 0.000105344 0.000018882 8 6 0.000252674 0.000019540 -0.000102667 9 6 -0.000036774 0.000035304 0.000087337 10 6 0.000004609 -0.000068488 -0.000074302 11 6 -0.000007974 0.000024834 -0.000046472 12 6 0.000049582 -0.000115199 0.000061844 13 6 0.000014475 0.000086039 -0.000094081 14 6 0.000007378 -0.000069760 0.000073873 15 6 -0.000014030 -0.000111322 -0.000048284 16 6 -0.000255165 0.000072020 -0.000018612 17 6 0.000094916 0.000056374 0.000044737 18 6 0.000104010 -0.000023717 -0.000031002 19 1 0.000009173 -0.000025207 0.000066499 20 6 0.000133838 0.000028998 0.000058228 21 16 -0.000057711 0.000118849 -0.000158733 22 6 0.000041461 -0.000056879 0.000085888 23 6 0.000019545 0.000080178 -0.000079468 24 16 -0.000073733 0.000182408 0.000015411 25 1 0.000003612 -0.000023123 -0.000072039 26 1 -0.000036299 -0.000031408 -0.000034679 27 1 0.000042414 -0.000024521 0.000015673 28 1 -0.000060644 -0.000031745 0.000034117 29 1 -0.000063672 -0.000040320 -0.000027132 30 1 -0.000025370 -0.000003474 -0.000000525 31 1 0.000015424 0.000016710 -0.000061457 32 1 0.000036434 0.000112506 0.000012103 33 1 0.000010709 0.000017293 0.000027585 34 1 -0.000068354 -0.000017952 0.000064414 35 1 0.000007585 -0.000010562 -0.000006299 36 1 0.000010259 -0.000026669 -0.000019673 37 1 -0.000005258 -0.000009340 0.000002485 38 1 -0.000045997 -0.000019512 -0.000011596 39 1 -0.000053997 0.000021757 -0.000024331 40 1 0.000023656 -0.000008551 0.000009791 41 1 0.000018972 -0.000016522 -0.000015050 42 1 -0.000048112 -0.000081300 -0.000018523 43 1 -0.000019260 0.000029011 0.000005201 44 1 -0.000006132 0.000020935 0.000010369 45 1 0.000005346 0.000022552 0.000021020 46 1 0.000074018 0.000031131 0.000026755 47 1 0.000010505 0.000039785 -0.000002600 48 1 0.000014737 0.000011455 -0.000012570 49 1 0.000068888 -0.000007586 0.000049259 50 1 -0.000007693 0.000034025 -0.000006097 51 1 0.000014593 -0.000015691 -0.000002933 52 1 -0.000010643 -0.000002243 0.000044464 53 1 0.000010109 -0.000022213 0.000008545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255165 RMS 0.000065831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281350 RMS 0.000057340 Search for a local minimum. Step number 9 out of a maximum of 318 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 6 7 8 9 DE= -2.23D-05 DEPred=-3.79D-05 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 6.0000D-01 1.7572D-01 Trust test= 5.90D-01 RLast= 5.86D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00239 0.00282 0.00322 0.00368 Eigenvalues --- 0.00439 0.00594 0.00737 0.00832 0.00911 Eigenvalues --- 0.01050 0.01362 0.01673 0.01772 0.01933 Eigenvalues --- 0.02103 0.02414 0.02861 0.02943 0.03244 Eigenvalues --- 0.03535 0.03729 0.03967 0.04042 0.04176 Eigenvalues --- 0.04242 0.04362 0.04403 0.04571 0.04780 Eigenvalues --- 0.04822 0.04883 0.04970 0.05099 0.05143 Eigenvalues --- 0.05158 0.05189 0.05231 0.05461 0.05554 Eigenvalues --- 0.05595 0.05605 0.05627 0.05758 0.05813 Eigenvalues --- 0.05871 0.05984 0.06180 0.06314 0.06552 Eigenvalues --- 0.06855 0.06940 0.07093 0.07637 0.07799 Eigenvalues --- 0.07960 0.08111 0.08185 0.08343 0.08814 Eigenvalues --- 0.08844 0.09276 0.09374 0.09690 0.09810 Eigenvalues --- 0.09960 0.10068 0.10286 0.10618 0.10829 Eigenvalues --- 0.11037 0.11121 0.11191 0.12025 0.12580 Eigenvalues --- 0.13147 0.13764 0.15483 0.15784 0.15929 Eigenvalues --- 0.15964 0.15987 0.15999 0.16000 0.16001 Eigenvalues --- 0.16006 0.16134 0.16146 0.16540 0.17490 Eigenvalues --- 0.18599 0.19791 0.20125 0.20409 0.20685 Eigenvalues --- 0.21224 0.22102 0.22226 0.23770 0.24128 Eigenvalues --- 0.24829 0.25088 0.25306 0.25559 0.25706 Eigenvalues --- 0.26400 0.26869 0.26924 0.27281 0.27575 Eigenvalues --- 0.27846 0.28117 0.28737 0.28808 0.29270 Eigenvalues --- 0.29426 0.30025 0.30389 0.30865 0.32326 Eigenvalues --- 0.33275 0.33509 0.33709 0.33716 0.33772 Eigenvalues --- 0.33792 0.33830 0.33858 0.33966 0.33974 Eigenvalues --- 0.34020 0.34033 0.34059 0.34072 0.34084 Eigenvalues --- 0.34109 0.34138 0.34142 0.34199 0.34208 Eigenvalues --- 0.34337 0.34341 0.34362 0.34434 0.34503 Eigenvalues --- 0.34737 0.34929 0.35181 0.35215 0.35717 Eigenvalues --- 0.41888 0.53828 0.88663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.30065440D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65449 0.23506 0.05215 0.03789 0.02041 Iteration 1 RMS(Cart)= 0.00418281 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31620 0.00028 0.00030 -0.00011 0.00019 2.31639 R2 2.96321 0.00012 0.00044 0.00002 0.00046 2.96368 R3 2.91491 0.00004 0.00038 -0.00063 -0.00025 2.91466 R4 2.05839 0.00007 0.00004 0.00010 0.00014 2.05853 R5 2.07097 0.00003 0.00002 0.00004 0.00006 2.07102 R6 2.97082 -0.00017 -0.00014 -0.00012 -0.00026 2.97056 R7 2.92599 0.00002 -0.00006 0.00033 0.00027 2.92627 R8 2.07251 -0.00004 -0.00002 -0.00008 -0.00010 2.07241 R9 2.96613 0.00028 0.00047 0.00008 0.00055 2.96668 R10 2.88102 -0.00011 0.00006 -0.00018 -0.00012 2.88090 R11 2.07383 -0.00001 0.00007 -0.00010 -0.00003 2.07380 R12 2.07296 0.00003 0.00002 0.00005 0.00007 2.07303 R13 2.89540 0.00007 0.00018 -0.00003 0.00015 2.89555 R14 2.06981 -0.00003 0.00000 -0.00006 -0.00006 2.06975 R15 2.06973 0.00005 0.00004 0.00007 0.00010 2.06984 R16 2.05802 -0.00011 -0.00018 -0.00004 -0.00021 2.05780 R17 2.92822 -0.00008 0.00002 -0.00019 -0.00017 2.92805 R18 2.06887 0.00000 0.00003 -0.00001 0.00002 2.06889 R19 2.06185 0.00007 -0.00002 0.00013 0.00012 2.06196 R20 2.07082 -0.00001 -0.00002 -0.00001 -0.00003 2.07078 R21 2.88247 0.00009 0.00011 0.00012 0.00023 2.88270 R22 2.92261 -0.00003 0.00023 -0.00031 -0.00008 2.92253 R23 3.00846 -0.00013 -0.00019 -0.00044 -0.00064 3.00782 R24 2.91633 0.00002 0.00017 -0.00012 0.00005 2.91638 R25 2.88518 -0.00008 -0.00015 0.00030 0.00015 2.88533 R26 2.06526 -0.00004 -0.00007 -0.00001 -0.00008 2.06518 R27 2.07179 0.00001 -0.00002 0.00001 -0.00001 2.07178 R28 2.91237 0.00012 0.00031 0.00000 0.00031 2.91268 R29 2.06581 0.00002 0.00004 0.00004 0.00007 2.06589 R30 2.07500 -0.00001 0.00004 -0.00007 -0.00003 2.07497 R31 2.97086 -0.00010 -0.00090 0.00103 0.00013 2.97099 R32 3.57865 -0.00003 -0.00041 0.00058 0.00017 3.57883 R33 3.54238 -0.00016 0.00018 -0.00095 -0.00077 3.54160 R34 2.98660 -0.00004 -0.00043 0.00075 0.00031 2.98691 R35 2.07514 -0.00002 0.00004 -0.00004 0.00000 2.07514 R36 2.83459 0.00001 -0.00029 0.00047 0.00018 2.83477 R37 2.06180 0.00000 0.00011 -0.00016 -0.00005 2.06175 R38 2.06633 0.00003 0.00004 -0.00004 0.00000 2.06633 R39 2.53264 0.00015 0.00009 0.00012 0.00022 2.53286 R40 2.05376 0.00000 0.00003 -0.00010 -0.00007 2.05369 R41 2.87805 -0.00002 0.00004 -0.00012 -0.00007 2.87798 R42 2.94890 -0.00014 -0.00057 0.00050 -0.00007 2.94883 R43 2.07264 0.00001 -0.00012 0.00017 0.00005 2.07268 R44 2.05855 -0.00001 0.00014 -0.00022 -0.00008 2.05847 R45 2.05856 0.00000 -0.00002 0.00006 0.00004 2.05860 R46 2.06488 0.00005 0.00007 -0.00002 0.00005 2.06493 R47 2.06841 0.00001 0.00006 -0.00003 0.00003 2.06844 R48 2.06794 -0.00001 0.00004 -0.00005 -0.00001 2.06793 R49 2.05052 0.00005 -0.00003 -0.00002 -0.00005 2.05046 R50 3.48124 0.00007 -0.00065 0.00111 0.00046 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-0.00001 0.00193 0.00094 0.00286 -1.19330 D121 -1.44171 0.00005 0.00260 -0.00018 0.00242 -1.43929 D122 0.92917 0.00008 0.00207 -0.00010 0.00198 0.93114 D123 2.91567 -0.00001 0.00189 0.00055 0.00244 2.91811 D124 2.78980 0.00012 0.00313 -0.00046 0.00267 2.79246 D125 -1.12251 0.00014 0.00260 -0.00038 0.00223 -1.12029 D126 0.86399 0.00006 0.00242 0.00027 0.00269 0.86668 D127 1.89821 0.00007 0.00137 -0.00169 -0.00032 1.89789 D128 -2.18572 0.00011 0.00127 -0.00175 -0.00047 -2.18620 D129 -0.12985 -0.00003 0.00073 -0.00146 -0.00073 -0.13057 D130 -1.50999 -0.00003 -0.00115 0.00112 -0.00003 -1.51002 D131 2.67251 -0.00009 -0.00118 0.00173 0.00054 2.67305 D132 0.52407 0.00003 -0.00084 0.00151 0.00067 0.52474 D133 -0.26586 -0.00003 -0.00034 0.00348 0.00314 -0.26272 D134 1.87324 0.00000 -0.00015 0.00311 0.00296 1.87620 D135 -2.41705 0.00002 -0.00001 0.00338 0.00337 -2.41368 D136 -2.63666 -0.00002 0.00072 0.00283 0.00355 -2.63311 D137 -0.49756 0.00002 0.00091 0.00246 0.00337 -0.49419 D138 1.49533 0.00004 0.00106 0.00273 0.00378 1.49912 D139 1.70787 0.00000 0.00075 0.00256 0.00331 1.71118 D140 -2.43621 0.00003 0.00094 0.00220 0.00314 -2.43307 D141 -0.44332 0.00005 0.00109 0.00246 0.00355 -0.43977 D142 1.68287 0.00012 0.00080 -0.00083 -0.00003 1.68283 D143 -1.33524 0.00010 0.00135 -0.00186 -0.00051 -1.33575 D144 -0.43508 0.00004 0.00063 -0.00057 0.00006 -0.43502 D145 2.83000 0.00003 0.00118 -0.00160 -0.00042 2.82958 D146 -2.47612 0.00003 0.00059 -0.00066 -0.00006 -2.47618 D147 0.78896 0.00001 0.00114 -0.00169 -0.00054 0.78842 D148 -2.70400 -0.00003 -0.00014 -0.00198 -0.00213 -2.70613 D149 0.09351 0.00004 -0.00027 0.00046 0.00019 0.09370 D150 0.31211 -0.00002 -0.00072 -0.00096 -0.00168 0.31043 D151 3.10961 0.00005 -0.00085 0.00148 0.00064 3.11025 D152 0.46495 0.00005 0.00015 0.00285 0.00300 0.46795 D153 -1.61628 0.00007 0.00050 0.00263 0.00313 -1.61315 D154 2.58142 0.00004 0.00008 0.00251 0.00259 2.58401 D155 -2.37999 -0.00004 0.00018 0.00051 0.00069 -2.37930 D156 1.82196 -0.00002 0.00053 0.00029 0.00082 1.82278 D157 -0.26352 -0.00005 0.00012 0.00016 0.00028 -0.26324 D158 0.11140 -0.00002 0.00016 -0.00181 -0.00164 0.10975 D159 2.21796 0.00001 -0.00003 -0.00107 -0.00110 2.21686 D160 -1.95710 -0.00002 -0.00015 -0.00110 -0.00125 -1.95835 D161 2.17546 -0.00001 -0.00024 -0.00124 -0.00148 2.17398 D162 -2.00116 0.00002 -0.00043 -0.00051 -0.00094 -2.00210 D163 0.10697 0.00000 -0.00056 -0.00053 -0.00109 0.10587 D164 -2.01205 -0.00002 -0.00038 -0.00101 -0.00139 -2.01344 D165 0.09452 0.00001 -0.00057 -0.00028 -0.00085 0.09367 D166 2.20264 -0.00001 -0.00070 -0.00030 -0.00100 2.20164 D167 -0.42331 0.00003 -0.00028 0.00085 0.00057 -0.42274 D168 1.68898 0.00002 -0.00004 0.00068 0.00064 1.68962 D169 -2.53427 0.00003 -0.00025 0.00100 0.00076 -2.53352 D170 0.83862 -0.00002 -0.00035 0.00007 -0.00028 0.83834 D171 2.88607 -0.00001 -0.00011 -0.00019 -0.00030 2.88577 D172 -1.26673 -0.00002 0.00015 -0.00055 -0.00040 -1.26714 D173 -1.26338 0.00001 -0.00039 0.00026 -0.00013 -1.26350 D174 0.78408 0.00002 -0.00015 0.00000 -0.00014 0.78393 D175 2.91446 0.00000 0.00012 -0.00036 -0.00025 2.91421 D176 2.90703 0.00000 -0.00048 0.00028 -0.00020 2.90683 D177 -1.32870 0.00002 -0.00024 0.00002 -0.00022 -1.32892 D178 0.80168 0.00000 0.00002 -0.00034 -0.00032 0.80135 D179 -0.84100 -0.00002 0.00072 -0.00113 -0.00041 -0.84141 D180 -2.93699 0.00000 0.00054 -0.00082 -0.00027 -2.93727 D181 1.27654 0.00001 0.00061 -0.00085 -0.00024 1.27630 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.016927 0.001800 NO RMS Displacement 0.004184 0.001200 NO Predicted change in Energy=-6.772094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.335675 0.508815 -1.776445 2 6 0 -2.425286 1.315666 -0.984255 3 6 0 -3.355750 0.053195 -0.983977 4 6 0 0.818191 2.784965 -0.404019 5 6 0 -4.055373 0.428463 1.502770 6 6 0 -4.640188 -1.696069 0.385199 7 6 0 -3.578194 -0.569246 0.442252 8 6 0 -0.908066 1.072567 -0.850652 9 6 0 -0.028735 1.654314 0.280772 10 6 0 2.016136 2.316175 -1.222114 11 6 0 2.935730 1.491138 -0.324931 12 6 0 2.246710 0.220778 0.210906 13 6 0 0.905371 0.558108 0.958410 14 6 0 0.197150 -0.768606 1.444789 15 6 0 -1.298640 -0.699330 1.534804 16 6 0 -2.161130 -1.112725 0.595815 17 6 0 -1.830376 -1.837624 -0.702080 18 6 0 -2.722032 -1.123954 -1.765397 19 1 0 1.254578 1.084087 1.856884 20 6 0 -0.822835 2.385119 1.383969 21 16 0 2.078624 -1.023091 -1.207240 22 6 0 3.337393 -2.243413 -0.640767 23 6 0 4.345269 -1.545206 0.262090 24 16 0 3.382662 -0.571785 1.473380 25 1 0 -2.784486 2.041544 -0.255758 26 1 0 -2.530651 1.775292 -1.973560 27 1 0 -4.313687 0.368265 -1.414994 28 1 0 1.186569 3.439892 0.395775 29 1 0 0.143002 3.400569 -1.011106 30 1 0 -4.115426 -0.052118 2.485134 31 1 0 -5.059004 0.786737 1.249647 32 1 0 -3.411339 1.300810 1.602910 33 1 0 -4.784586 -2.116459 1.385716 34 1 0 -4.369233 -2.519000 -0.278098 35 1 0 -5.602528 -1.295674 0.046983 36 1 0 1.693414 1.730426 -2.086440 37 1 0 2.560347 3.188909 -1.601753 38 1 0 3.854927 1.209749 -0.845534 39 1 0 3.228952 2.103879 0.537755 40 1 0 0.487226 -1.564703 0.757450 41 1 0 0.623000 -1.028045 2.417921 42 1 0 -1.699880 -0.167220 2.393248 43 1 0 -2.087416 -2.900200 -0.613360 44 1 0 -0.772183 -1.780818 -0.954198 45 1 0 -2.135442 -0.778755 -2.615965 46 1 0 -3.503588 -1.786861 -2.144540 47 1 0 -1.376194 3.232214 0.966464 48 1 0 -0.128710 2.787763 2.127987 49 1 0 -1.526726 1.744085 1.904511 50 1 0 2.840604 -3.054580 -0.101902 51 1 0 3.819699 -2.654499 -1.533019 52 1 0 4.951827 -2.261819 0.823248 53 1 0 5.009683 -0.891845 -0.309598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298155 0.1743881 0.1603390 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2569.9247202473 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2569.8427597578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000751 0.000207 0.000140 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2909 686. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2909 686. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88434080 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0067 D1PCM: C-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 8 -0.000033231 0.000018250 0.000079676 2 6 0.000012602 0.000010761 0.000008922 3 6 -0.000007809 -0.000023287 -0.000010824 4 6 0.000026651 0.000016707 0.000016822 5 6 -0.000024345 -0.000012723 0.000026540 6 6 0.000037962 -0.000000741 0.000009943 7 6 -0.000025750 -0.000045789 -0.000027422 8 6 0.000111148 0.000026376 -0.000042639 9 6 -0.000010018 0.000012748 0.000035724 10 6 0.000024565 -0.000014939 0.000039685 11 6 -0.000018346 0.000031688 -0.000072569 12 6 0.000054082 -0.000012883 0.000056412 13 6 -0.000041670 0.000045655 -0.000031008 14 6 -0.000133891 -0.000102951 0.000032214 15 6 0.000038427 0.000126660 0.000074508 16 6 0.000146746 0.000015473 0.000048734 17 6 -0.000071390 -0.000081392 -0.000039679 18 6 -0.000028115 -0.000012783 -0.000017929 19 1 0.000023633 -0.000018255 0.000032116 20 6 -0.000028321 -0.000007999 -0.000036628 21 16 0.000017359 0.000046629 -0.000090688 22 6 -0.000015742 -0.000032157 0.000025491 23 6 0.000062885 0.000042939 -0.000047794 24 16 0.000001943 0.000088393 0.000001671 25 1 0.000010432 0.000011650 -0.000020854 26 1 0.000004881 0.000010775 -0.000025238 27 1 -0.000005593 0.000018800 0.000018606 28 1 -0.000003190 -0.000009107 -0.000006729 29 1 -0.000014186 -0.000005679 -0.000003121 30 1 0.000003849 -0.000014540 0.000007460 31 1 -0.000005184 -0.000012137 -0.000001358 32 1 -0.000031544 -0.000071011 -0.000019748 33 1 -0.000000578 -0.000004092 -0.000008840 34 1 0.000040266 0.000024662 -0.000051669 35 1 0.000002856 -0.000002704 0.000000841 36 1 -0.000007324 -0.000009306 0.000013233 37 1 -0.000001889 -0.000017748 0.000009432 38 1 -0.000026981 0.000008236 -0.000017198 39 1 -0.000027234 -0.000003055 -0.000012666 40 1 0.000005433 -0.000029821 0.000032261 41 1 0.000014697 -0.000021951 -0.000007874 42 1 0.000034226 0.000016381 0.000023624 43 1 -0.000016891 -0.000015950 -0.000029307 44 1 -0.000036914 -0.000016072 0.000020617 45 1 0.000013108 0.000007331 -0.000008419 46 1 -0.000027008 0.000013301 0.000005455 47 1 0.000000082 -0.000027123 -0.000000368 48 1 0.000009623 -0.000002343 0.000001017 49 1 -0.000028965 0.000023005 -0.000020968 50 1 -0.000014851 0.000015736 -0.000001764 51 1 0.000000314 0.000011948 0.000008933 52 1 -0.000016084 -0.000007807 0.000020730 53 1 0.000005272 -0.000007761 0.000002632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146746 RMS 0.000036160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194326 RMS 0.000035716 Search for a local minimum. Step number 10 out of a maximum of 318 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 6 7 8 9 10 DE= -2.54D-06 DEPred=-6.77D-06 R= 3.75D-01 Trust test= 3.75D-01 RLast= 2.91D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00227 0.00250 0.00282 0.00329 0.00377 Eigenvalues --- 0.00439 0.00615 0.00732 0.00830 0.00938 Eigenvalues --- 0.01063 0.01362 0.01700 0.01811 0.01989 Eigenvalues --- 0.02283 0.02464 0.02869 0.02920 0.03234 Eigenvalues --- 0.03692 0.03867 0.03986 0.04057 0.04189 Eigenvalues --- 0.04276 0.04387 0.04473 0.04576 0.04787 Eigenvalues --- 0.04839 0.04884 0.04965 0.05100 0.05145 Eigenvalues --- 0.05161 0.05187 0.05234 0.05461 0.05554 Eigenvalues --- 0.05595 0.05604 0.05670 0.05779 0.05808 Eigenvalues --- 0.05874 0.05958 0.06205 0.06402 0.06589 Eigenvalues --- 0.06873 0.06976 0.07520 0.07623 0.07809 Eigenvalues --- 0.07979 0.08088 0.08222 0.08336 0.08807 Eigenvalues --- 0.08858 0.09199 0.09395 0.09668 0.09842 Eigenvalues --- 0.10000 0.10207 0.10300 0.10618 0.10826 Eigenvalues --- 0.11050 0.11111 0.11193 0.12027 0.12589 Eigenvalues --- 0.13399 0.13836 0.15484 0.15797 0.15928 Eigenvalues --- 0.15963 0.15987 0.15999 0.16000 0.16002 Eigenvalues --- 0.16006 0.16136 0.16259 0.16657 0.17457 Eigenvalues --- 0.18617 0.19746 0.20102 0.20171 0.20954 Eigenvalues --- 0.21306 0.22074 0.22273 0.23913 0.24056 Eigenvalues --- 0.24846 0.25021 0.25419 0.25615 0.25742 Eigenvalues --- 0.26430 0.26907 0.26978 0.27390 0.27587 Eigenvalues --- 0.27985 0.28099 0.28745 0.28873 0.29278 Eigenvalues --- 0.29611 0.30011 0.30320 0.31388 0.32419 Eigenvalues --- 0.33276 0.33487 0.33686 0.33710 0.33766 Eigenvalues --- 0.33791 0.33830 0.33872 0.33962 0.33974 Eigenvalues --- 0.34019 0.34032 0.34058 0.34074 0.34078 Eigenvalues --- 0.34109 0.34138 0.34145 0.34207 0.34238 Eigenvalues --- 0.34336 0.34338 0.34375 0.34437 0.34513 Eigenvalues --- 0.34741 0.34946 0.35216 0.35491 0.35835 Eigenvalues --- 0.41247 0.54213 0.88632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.19271203D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51871 0.32963 0.11751 0.02125 0.01290 Iteration 1 RMS(Cart)= 0.00173034 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31639 0.00009 0.00002 0.00006 0.00008 2.31647 R2 2.96368 -0.00005 -0.00011 -0.00006 -0.00017 2.96351 R3 2.91466 -0.00003 0.00028 -0.00035 -0.00008 2.91458 R4 2.05853 0.00002 -0.00006 0.00011 0.00005 2.05858 R5 2.07102 0.00000 -0.00002 0.00004 0.00002 2.07105 R6 2.97056 0.00004 0.00000 -0.00003 -0.00004 2.97053 R7 2.92627 0.00000 -0.00020 0.00007 -0.00013 2.92614 R8 2.07241 0.00001 0.00005 -0.00005 0.00000 2.07241 R9 2.96668 0.00001 -0.00010 0.00032 0.00022 2.96690 R10 2.88090 0.00003 0.00012 -0.00008 0.00003 2.88093 R11 2.07380 0.00001 0.00004 -0.00004 0.00001 2.07380 R12 2.07303 0.00001 -0.00002 0.00005 0.00003 2.07306 R13 2.89555 -0.00002 -0.00001 0.00000 -0.00001 2.89554 R14 2.06975 0.00000 0.00003 -0.00004 -0.00001 2.06974 R15 2.06984 -0.00001 -0.00004 0.00005 0.00001 2.06985 R16 2.05780 0.00008 0.00005 0.00004 0.00008 2.05789 R17 2.92805 0.00004 0.00009 -0.00006 0.00003 2.92808 R18 2.06889 0.00000 0.00000 0.00000 0.00000 2.06889 R19 2.06196 -0.00005 -0.00005 0.00002 -0.00003 2.06194 R20 2.07078 0.00000 0.00002 -0.00002 0.00000 2.07078 R21 2.88270 -0.00002 -0.00007 0.00015 0.00008 2.88278 R22 2.92253 0.00000 0.00010 -0.00015 -0.00005 2.92248 R23 3.00782 -0.00002 0.00016 -0.00010 0.00006 3.00788 R24 2.91638 0.00003 0.00002 0.00003 0.00005 2.91643 R25 2.88533 -0.00007 -0.00013 -0.00001 -0.00014 2.88519 R26 2.06518 0.00000 0.00002 -0.00002 0.00000 2.06517 R27 2.07178 0.00001 0.00001 0.00002 0.00002 2.07180 R28 2.91268 0.00005 -0.00005 0.00005 0.00001 2.91269 R29 2.06589 -0.00001 -0.00003 0.00003 0.00000 2.06589 R30 2.07497 0.00001 0.00004 -0.00003 0.00000 2.07497 R31 2.97099 -0.00019 -0.00051 0.00016 -0.00035 2.97064 R32 3.57883 -0.00005 -0.00032 0.00016 -0.00015 3.57867 R33 3.54160 -0.00005 0.00043 -0.00073 -0.00029 3.54131 R34 2.98691 -0.00012 -0.00046 0.00036 -0.00010 2.98681 R35 2.07514 0.00000 0.00002 -0.00001 0.00001 2.07515 R36 2.83477 -0.00001 -0.00019 0.00022 0.00003 2.83481 R37 2.06175 0.00002 0.00008 -0.00006 0.00002 2.06177 R38 2.06633 0.00003 0.00004 0.00002 0.00006 2.06639 R39 2.53286 -0.00013 -0.00007 0.00000 -0.00007 2.53279 R40 2.05369 -0.00001 0.00006 -0.00008 -0.00002 2.05367 R41 2.87798 0.00000 0.00002 0.00003 0.00005 2.87803 R42 2.94883 0.00003 -0.00019 0.00009 -0.00010 2.94873 R43 2.07268 -0.00004 -0.00007 0.00003 -0.00004 2.07265 R44 2.05847 0.00004 0.00010 -0.00007 0.00003 2.05850 R45 2.05860 -0.00001 -0.00003 0.00002 -0.00001 2.05860 R46 2.06493 0.00001 0.00002 0.00002 0.00004 2.06497 R47 2.06844 -0.00001 0.00001 -0.00002 -0.00001 2.06843 R48 2.06793 0.00000 0.00002 -0.00002 0.00000 2.06793 R49 2.05046 -0.00001 0.00004 -0.00005 -0.00001 2.05046 R50 3.48170 0.00002 -0.00050 0.00063 0.00013 3.48183 R51 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-0.00037 0.00021 -3.05075 D102 -0.99562 -0.00001 0.00059 -0.00045 0.00013 -0.99548 D103 -1.04661 -0.00001 0.00079 -0.00061 0.00017 -1.04644 D104 1.09954 0.00000 0.00060 -0.00051 0.00009 1.09963 D105 -3.12830 -0.00002 0.00061 -0.00059 0.00001 -3.12829 D106 -3.11071 0.00000 0.00080 -0.00050 0.00030 -3.11040 D107 -0.96455 0.00001 0.00061 -0.00039 0.00022 -0.96433 D108 1.09079 -0.00001 0.00062 -0.00048 0.00014 1.09093 D109 -0.96241 -0.00002 -0.00075 -0.00029 -0.00105 -0.96346 D110 1.26879 -0.00004 -0.00099 -0.00045 -0.00144 1.26734 D111 -3.00714 0.00004 -0.00089 0.00010 -0.00079 -3.00793 D112 -3.13023 0.00000 -0.00041 -0.00035 -0.00076 -3.13099 D113 -0.89903 -0.00002 -0.00065 -0.00051 -0.00115 -0.90019 D114 1.10823 0.00005 -0.00055 0.00005 -0.00050 1.10773 D115 1.12835 -0.00002 -0.00069 -0.00037 -0.00105 1.12730 D116 -2.92364 -0.00004 -0.00092 -0.00053 -0.00145 -2.92509 D117 -0.91638 0.00003 -0.00082 0.00003 -0.00079 -0.91717 D118 0.73249 0.00002 -0.00026 0.00093 0.00066 0.73315 D119 3.10292 0.00004 -0.00013 0.00120 0.00107 3.10400 D120 -1.19330 -0.00001 -0.00059 0.00111 0.00052 -1.19277 D121 -1.43929 0.00001 0.00003 0.00076 0.00078 -1.43851 D122 0.93114 0.00003 0.00016 0.00103 0.00119 0.93233 D123 2.91811 -0.00002 -0.00030 0.00094 0.00064 2.91875 D124 2.79246 0.00006 0.00010 0.00099 0.00108 2.79355 D125 -1.12029 0.00008 0.00023 0.00126 0.00149 -1.11879 D126 0.86668 0.00003 -0.00023 0.00117 0.00094 0.86762 D127 1.89789 0.00007 0.00108 0.00020 0.00129 1.89918 D128 -2.18620 0.00006 0.00100 -0.00001 0.00099 -2.18520 D129 -0.13057 -0.00004 0.00084 -0.00051 0.00033 -0.13024 D130 -1.51002 -0.00004 -0.00081 -0.00037 -0.00118 -1.51121 D131 2.67305 -0.00003 -0.00109 0.00000 -0.00109 2.67196 D132 0.52474 0.00004 -0.00091 0.00038 -0.00053 0.52421 D133 -0.26272 -0.00003 -0.00172 0.00107 -0.00065 -0.26338 D134 1.87620 -0.00002 -0.00141 0.00115 -0.00026 1.87594 D135 -2.41368 -0.00003 -0.00160 0.00118 -0.00043 -2.41410 D136 -2.63311 -0.00004 -0.00165 0.00088 -0.00077 -2.63388 D137 -0.49419 -0.00002 -0.00134 0.00097 -0.00038 -0.49456 D138 1.49912 -0.00003 -0.00153 0.00099 -0.00054 1.49857 D139 1.71118 0.00003 -0.00149 0.00134 -0.00015 1.71104 D140 -2.43307 0.00005 -0.00118 0.00142 0.00025 -2.43283 D141 -0.43977 0.00003 -0.00137 0.00145 0.00008 -0.43969 D142 1.68283 -0.00006 0.00040 -0.00173 -0.00133 1.68150 D143 -1.33575 -0.00003 0.00076 -0.00149 -0.00072 -1.33648 D144 -0.43502 -0.00003 0.00013 -0.00179 -0.00165 -0.43667 D145 2.82958 -0.00001 0.00050 -0.00155 -0.00105 2.82854 D146 -2.47618 -0.00005 0.00021 -0.00171 -0.00150 -2.47768 D147 0.78842 -0.00002 0.00057 -0.00146 -0.00089 0.78753 D148 -2.70613 0.00006 0.00081 0.00045 0.00126 -2.70486 D149 0.09370 0.00001 -0.00038 0.00111 0.00073 0.09443 D150 0.31043 0.00004 0.00045 0.00019 0.00064 0.31107 D151 3.11025 -0.00002 -0.00075 0.00085 0.00011 3.11036 D152 0.46795 -0.00006 -0.00148 -0.00020 -0.00168 0.46627 D153 -1.61315 -0.00004 -0.00135 -0.00014 -0.00150 -1.61465 D154 2.58401 -0.00005 -0.00125 -0.00023 -0.00148 2.58253 D155 -2.37930 0.00001 -0.00034 -0.00073 -0.00107 -2.38037 D156 1.82278 0.00003 -0.00021 -0.00067 -0.00088 1.82190 D157 -0.26324 0.00002 -0.00010 -0.00076 -0.00087 -0.26411 D158 0.10975 0.00003 0.00101 0.00010 0.00111 0.11086 D159 2.21686 0.00002 0.00071 0.00034 0.00105 2.21791 D160 -1.95835 0.00002 0.00070 0.00023 0.00093 -1.95742 D161 2.17398 0.00001 0.00071 0.00026 0.00097 2.17495 D162 -2.00210 0.00000 0.00041 0.00050 0.00091 -2.00119 D163 0.10587 -0.00001 0.00040 0.00039 0.00079 0.10667 D164 -2.01344 0.00001 0.00064 0.00015 0.00080 -2.01264 D165 0.09367 -0.00001 0.00034 0.00040 0.00074 0.09440 D166 2.20164 -0.00001 0.00033 0.00029 0.00062 2.20226 D167 -0.42274 0.00004 -0.00045 0.00051 0.00006 -0.42267 D168 1.68962 0.00002 -0.00039 0.00045 0.00006 1.68968 D169 -2.53352 0.00001 -0.00056 0.00053 -0.00003 -2.53354 D170 0.83834 -0.00003 -0.00010 -0.00036 -0.00046 0.83787 D171 2.88577 -0.00001 0.00006 -0.00029 -0.00023 2.88554 D172 -1.26714 -0.00002 0.00011 -0.00060 -0.00049 -1.26763 D173 -1.26350 0.00000 -0.00017 -0.00016 -0.00033 -1.26384 D174 0.78393 0.00001 -0.00002 -0.00008 -0.00010 0.78384 D175 2.91421 0.00001 0.00004 -0.00039 -0.00036 2.91385 D176 2.90683 -0.00001 -0.00012 -0.00015 -0.00026 2.90656 D177 -1.32892 0.00001 0.00004 -0.00007 -0.00003 -1.32895 D178 0.80135 0.00001 0.00009 -0.00038 -0.00029 0.80107 D179 -0.84141 0.00000 0.00073 -0.00011 0.00062 -0.84080 D180 -2.93727 -0.00001 0.00058 -0.00007 0.00050 -2.93676 D181 1.27630 0.00001 0.00064 0.00004 0.00068 1.27698 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007232 0.001800 NO RMS Displacement 0.001731 0.001200 NO Predicted change in Energy=-2.132276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.336744 0.510345 -1.776933 2 6 0 -2.425886 1.316472 -0.982877 3 6 0 -3.356160 0.053971 -0.983255 4 6 0 0.818036 2.785206 -0.402697 5 6 0 -4.052107 0.427552 1.504358 6 6 0 -4.640119 -1.695821 0.386225 7 6 0 -3.577150 -0.569857 0.442573 8 6 0 -0.908703 1.072940 -0.850115 9 6 0 -0.028928 1.653948 0.281307 10 6 0 2.017186 2.317679 -1.219780 11 6 0 2.936115 1.492384 -0.322279 12 6 0 2.246889 0.221119 0.211148 13 6 0 0.905272 0.557354 0.958261 14 6 0 0.198308 -0.770508 1.443164 15 6 0 -1.297533 -0.702768 1.533797 16 6 0 -2.160225 -1.114345 0.594248 17 6 0 -1.829661 -1.836399 -0.705309 18 6 0 -2.722871 -1.121956 -1.766724 19 1 0 1.254133 1.082434 1.857401 20 6 0 -0.822934 2.384217 1.384963 21 16 0 2.078942 -1.020454 -1.208916 22 6 0 3.335885 -2.242959 -0.642873 23 6 0 4.343555 -1.547245 0.262109 24 16 0 3.381054 -0.573919 1.473444 25 1 0 -2.784709 2.041620 -0.253424 26 1 0 -2.531781 1.777175 -1.971638 27 1 0 -4.314524 0.369300 -1.413131 28 1 0 1.185359 3.440112 0.397602 29 1 0 0.143158 3.400766 -1.010205 30 1 0 -4.111100 -0.053572 2.486516 31 1 0 -5.055800 0.786819 1.252867 32 1 0 -3.407213 1.299360 1.604129 33 1 0 -4.783474 -2.116737 1.386670 34 1 0 -4.370859 -2.518580 -0.277952 35 1 0 -5.602610 -1.294442 0.049621 36 1 0 1.695891 1.732479 -2.085005 37 1 0 2.561462 3.190989 -1.598030 38 1 0 3.856083 1.212169 -0.842159 39 1 0 3.227920 2.104511 0.541326 40 1 0 0.489114 -1.565627 0.754988 41 1 0 0.624573 -1.030633 2.415966 42 1 0 -1.698746 -0.172695 2.393501 43 1 0 -2.085599 -2.899366 -0.618339 44 1 0 -0.771717 -1.778141 -0.958217 45 1 0 -2.137412 -0.775494 -2.617553 46 1 0 -3.504505 -1.784803 -2.145868 47 1 0 -1.374022 3.233236 0.968377 48 1 0 -0.128995 2.784036 2.130678 49 1 0 -1.528859 1.743637 1.903296 50 1 0 2.837517 -3.054323 -0.105769 51 1 0 3.818750 -2.653375 -1.535131 52 1 0 4.948559 -2.265419 0.822975 53 1 0 5.009609 -0.894118 -0.307939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297173 0.1744398 0.1603846 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0255683712 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2569.9435993236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000476 -0.000038 0.000030 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1683 64. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1748 1465. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434305 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0067 D1PCM: C-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 8 -0.000017384 -0.000040361 0.000016915 2 6 0.000040077 0.000009480 -0.000011317 3 6 -0.000007066 -0.000004726 -0.000007526 4 6 0.000024646 0.000003632 0.000005970 5 6 0.000003992 -0.000007709 -0.000004083 6 6 0.000002477 -0.000010933 0.000002124 7 6 -0.000010910 0.000016220 0.000004176 8 6 -0.000078641 -0.000027395 -0.000037902 9 6 0.000021230 -0.000009263 0.000025844 10 6 0.000030015 0.000024583 0.000017197 11 6 -0.000011344 0.000021768 0.000000286 12 6 0.000024602 -0.000003098 0.000033706 13 6 -0.000007688 0.000028427 -0.000025490 14 6 -0.000029444 -0.000010382 0.000007660 15 6 -0.000016517 0.000015957 0.000015564 16 6 0.000020243 -0.000015882 0.000000606 17 6 0.000004104 0.000009964 -0.000020654 18 6 -0.000005908 -0.000006018 -0.000004586 19 1 0.000016007 0.000005751 0.000005118 20 6 -0.000001833 -0.000019860 -0.000008465 21 16 0.000012145 -0.000012424 -0.000015403 22 6 -0.000015565 -0.000007066 0.000014365 23 6 0.000022287 0.000002443 -0.000023791 24 16 -0.000027172 -0.000003473 0.000025715 25 1 -0.000013124 0.000017084 0.000005160 26 1 0.000015886 -0.000001010 -0.000006669 27 1 0.000002828 0.000012530 0.000002125 28 1 0.000005043 -0.000003779 -0.000009369 29 1 0.000012172 0.000006948 0.000011001 30 1 0.000008629 -0.000001466 -0.000005095 31 1 0.000002914 -0.000008783 0.000005752 32 1 0.000012893 0.000005177 -0.000001415 33 1 -0.000001343 -0.000007447 -0.000005982 34 1 0.000007872 0.000002194 -0.000006802 35 1 0.000002025 0.000001104 -0.000001967 36 1 -0.000009914 0.000020547 0.000012689 37 1 -0.000000569 -0.000000429 0.000003112 38 1 -0.000002808 0.000002220 0.000007088 39 1 -0.000000441 -0.000005116 0.000006106 40 1 -0.000008913 -0.000000309 0.000021205 41 1 -0.000010443 0.000003988 -0.000013198 42 1 0.000003281 -0.000011344 -0.000028105 43 1 0.000001538 -0.000006326 -0.000013188 44 1 -0.000003715 -0.000018682 0.000001520 45 1 0.000006690 0.000008766 -0.000006398 46 1 -0.000002248 0.000008478 -0.000007994 47 1 0.000001285 -0.000003946 -0.000003736 48 1 -0.000000339 -0.000002810 -0.000000477 49 1 0.000010395 -0.000009214 0.000010382 50 1 -0.000007143 0.000010839 -0.000002533 51 1 -0.000004644 0.000015007 0.000003388 52 1 -0.000009912 0.000000132 0.000008338 53 1 -0.000010249 0.000006013 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078641 RMS 0.000014768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075368 RMS 0.000012569 Search for a local minimum. Step number 11 out of a maximum of 318 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 6 7 8 9 10 11 DE= -2.25D-06 DEPred=-2.13D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 6.0000D-01 4.1205D-02 Trust test= 1.06D+00 RLast= 1.37D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00250 0.00282 0.00324 0.00379 Eigenvalues --- 0.00428 0.00609 0.00738 0.00837 0.00959 Eigenvalues --- 0.01060 0.01381 0.01700 0.01854 0.02155 Eigenvalues --- 0.02332 0.02435 0.02901 0.02972 0.03258 Eigenvalues --- 0.03657 0.03857 0.03978 0.04089 0.04215 Eigenvalues --- 0.04260 0.04384 0.04476 0.04580 0.04788 Eigenvalues --- 0.04810 0.04885 0.04982 0.05101 0.05155 Eigenvalues --- 0.05161 0.05195 0.05234 0.05462 0.05554 Eigenvalues --- 0.05594 0.05606 0.05685 0.05775 0.05798 Eigenvalues --- 0.05875 0.05982 0.06204 0.06383 0.06580 Eigenvalues --- 0.06883 0.06973 0.07571 0.07692 0.07809 Eigenvalues --- 0.07967 0.08136 0.08216 0.08367 0.08799 Eigenvalues --- 0.08854 0.09138 0.09428 0.09688 0.09877 Eigenvalues --- 0.09987 0.10228 0.10379 0.10615 0.10822 Eigenvalues --- 0.11040 0.11110 0.11196 0.12028 0.12581 Eigenvalues --- 0.13400 0.14217 0.15505 0.15780 0.15927 Eigenvalues --- 0.15957 0.15993 0.15999 0.16000 0.16003 Eigenvalues --- 0.16023 0.16140 0.16248 0.16700 0.17453 Eigenvalues --- 0.18653 0.19598 0.19895 0.20165 0.21014 Eigenvalues --- 0.21258 0.22058 0.22221 0.23939 0.24145 Eigenvalues --- 0.24953 0.25134 0.25444 0.25682 0.25794 Eigenvalues --- 0.26432 0.26909 0.27120 0.27355 0.27643 Eigenvalues --- 0.27991 0.28262 0.28743 0.28894 0.29300 Eigenvalues --- 0.29533 0.30028 0.30269 0.31604 0.32565 Eigenvalues --- 0.33275 0.33515 0.33709 0.33743 0.33787 Eigenvalues --- 0.33809 0.33831 0.33900 0.33973 0.33974 Eigenvalues --- 0.34020 0.34036 0.34051 0.34073 0.34090 Eigenvalues --- 0.34110 0.34139 0.34144 0.34208 0.34219 Eigenvalues --- 0.34332 0.34340 0.34385 0.34446 0.34548 Eigenvalues --- 0.34748 0.34997 0.35226 0.35570 0.35689 Eigenvalues --- 0.41998 0.54102 0.88352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.38779621D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.66569 0.17061 0.11447 0.04034 0.00890 Iteration 1 RMS(Cart)= 0.00069753 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31647 0.00002 -0.00002 0.00004 0.00002 2.31649 R2 2.96351 0.00000 0.00001 -0.00003 -0.00002 2.96349 R3 2.91458 0.00004 0.00012 0.00002 0.00013 2.91471 R4 2.05858 -0.00001 -0.00004 0.00001 -0.00002 2.05856 R5 2.07105 -0.00001 -0.00001 -0.00001 -0.00002 2.07103 R6 2.97053 0.00001 0.00000 -0.00004 -0.00004 2.97049 R7 2.92614 -0.00001 -0.00003 -0.00001 -0.00004 2.92610 R8 2.07241 0.00001 0.00002 0.00000 0.00002 2.07243 R9 2.96690 -0.00006 -0.00011 -0.00008 -0.00019 2.96671 R10 2.88093 0.00001 0.00003 -0.00003 0.00000 2.88093 R11 2.07380 0.00001 0.00001 0.00000 0.00002 2.07382 R12 2.07306 -0.00001 -0.00002 0.00000 -0.00001 2.07304 R13 2.89554 0.00000 0.00000 0.00000 0.00000 2.89553 R14 2.06974 0.00001 0.00001 0.00000 0.00001 2.06975 R15 2.06985 -0.00001 -0.00002 0.00000 -0.00002 2.06983 R16 2.05789 -0.00001 -0.00001 0.00001 0.00000 2.05789 R17 2.92808 -0.00001 0.00002 -0.00004 -0.00002 2.92807 R18 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.07078 0.00000 0.00001 0.00000 0.00001 2.07079 R21 2.88278 0.00000 -0.00005 0.00001 -0.00004 2.88274 R22 2.92248 -0.00003 0.00004 -0.00003 0.00001 2.92249 R23 3.00788 -0.00003 0.00003 -0.00008 -0.00005 3.00783 R24 2.91643 0.00001 -0.00001 0.00003 0.00001 2.91644 R25 2.88519 -0.00001 0.00000 -0.00005 -0.00005 2.88514 R26 2.06517 0.00002 0.00001 0.00004 0.00005 2.06522 R27 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R28 2.91269 -0.00003 -0.00002 -0.00003 -0.00005 2.91264 R29 2.06589 0.00000 -0.00001 0.00002 0.00001 2.06590 R30 2.07497 0.00000 0.00001 -0.00001 0.00001 2.07498 R31 2.97064 0.00000 -0.00006 0.00007 0.00001 2.97065 R32 3.57867 -0.00002 -0.00006 -0.00009 -0.00015 3.57852 R33 3.54131 -0.00001 0.00023 -0.00029 -0.00006 3.54125 R34 2.98681 -0.00005 -0.00013 -0.00011 -0.00023 2.98658 R35 2.07515 0.00000 0.00000 0.00000 0.00000 2.07514 R36 2.83481 0.00001 -0.00007 0.00007 0.00000 2.83481 R37 2.06177 0.00002 0.00002 0.00001 0.00004 2.06180 R38 2.06639 -0.00001 0.00000 0.00000 0.00000 2.06639 R39 2.53279 -0.00002 0.00000 -0.00007 -0.00006 2.53272 R40 2.05367 0.00003 0.00003 0.00003 0.00006 2.05373 R41 2.87803 -0.00002 -0.00002 -0.00004 -0.00006 2.87796 R42 2.94873 0.00001 -0.00002 0.00003 0.00001 2.94874 R43 2.07265 -0.00001 -0.00001 -0.00001 -0.00002 2.07263 R44 2.05850 0.00002 0.00003 0.00001 0.00004 2.05854 R45 2.05860 -0.00001 -0.00001 -0.00001 -0.00001 2.05858 R46 2.06497 0.00001 -0.00001 0.00003 0.00002 2.06499 R47 2.06843 0.00000 0.00000 -0.00001 0.00000 2.06843 R48 2.06793 0.00000 0.00001 -0.00001 0.00000 2.06793 R49 2.05046 0.00000 0.00001 0.00002 0.00003 2.05049 R50 3.48183 -0.00001 -0.00020 0.00018 -0.00002 3.48181 R51 2.87736 0.00001 0.00002 0.00001 0.00003 2.87739 R52 2.06592 0.00000 0.00000 0.00000 0.00000 2.06591 R53 2.06813 0.00000 0.00001 0.00000 0.00001 2.06813 R54 3.45417 -0.00002 0.00003 -0.00013 -0.00010 3.45407 R55 2.06696 0.00000 -0.00003 0.00003 0.00001 2.06697 R56 2.06591 0.00000 -0.00001 0.00002 0.00001 2.06592 A1 2.04478 -0.00001 0.00012 0.00010 0.00022 2.04500 A2 1.91842 -0.00001 0.00001 -0.00001 0.00000 1.91842 A3 1.85551 0.00001 -0.00013 -0.00001 -0.00014 1.85537 A4 1.95141 0.00003 0.00005 0.00005 0.00010 1.95150 A5 1.81222 -0.00001 -0.00003 -0.00004 -0.00007 1.81215 A6 1.86761 -0.00001 -0.00004 -0.00012 -0.00016 1.86745 A7 1.98522 0.00000 0.00002 -0.00004 -0.00003 1.98520 A8 1.94861 0.00000 -0.00006 0.00012 0.00006 1.94867 A9 1.86190 0.00001 0.00005 0.00001 0.00006 1.86196 A10 1.78755 0.00000 -0.00004 0.00006 0.00002 1.78757 A11 1.92496 0.00000 0.00000 0.00000 0.00000 1.92495 A12 1.95782 0.00000 0.00004 -0.00016 -0.00012 1.95770 A13 2.02290 -0.00002 -0.00008 -0.00008 -0.00015 2.02275 A14 1.86800 0.00001 0.00008 0.00005 0.00013 1.86813 A15 1.88989 -0.00001 -0.00011 0.00000 -0.00011 1.88978 A16 1.88661 0.00001 0.00008 0.00011 0.00019 1.88680 A17 1.93818 0.00001 0.00000 -0.00008 -0.00008 1.93810 A18 1.84929 0.00000 0.00005 0.00001 0.00005 1.84934 A19 1.93066 0.00000 0.00000 0.00004 0.00004 1.93070 A20 1.91606 -0.00001 -0.00004 -0.00003 -0.00007 1.91599 A21 1.98346 0.00001 0.00003 0.00002 0.00004 1.98350 A22 1.87614 0.00000 -0.00001 0.00001 0.00000 1.87614 A23 1.87697 -0.00001 0.00002 -0.00004 -0.00002 1.87695 A24 1.87665 0.00000 0.00001 -0.00001 0.00000 1.87665 A25 1.91344 -0.00001 -0.00003 -0.00005 -0.00008 1.91335 A26 1.98318 0.00001 0.00005 0.00001 0.00006 1.98324 A27 1.92576 0.00000 0.00001 0.00005 0.00006 1.92582 A28 1.87407 0.00000 -0.00002 0.00000 -0.00002 1.87406 A29 1.88232 0.00000 -0.00001 0.00002 0.00001 1.88233 A30 1.88175 -0.00001 0.00000 -0.00003 -0.00002 1.88172 A31 1.99742 0.00000 0.00007 -0.00006 0.00001 1.99743 A32 1.93033 0.00000 -0.00006 0.00014 0.00008 1.93041 A33 1.67222 0.00000 0.00000 0.00004 0.00003 1.67226 A34 1.86040 -0.00001 -0.00001 -0.00001 -0.00002 1.86038 A35 2.03907 0.00000 -0.00001 -0.00004 -0.00004 2.03903 A36 1.96215 0.00000 0.00002 -0.00006 -0.00005 1.96210 A37 2.05598 0.00002 0.00006 0.00002 0.00008 2.05606 A38 2.04894 -0.00008 -0.00006 -0.00010 -0.00016 2.04878 A39 2.16912 0.00006 0.00001 0.00017 0.00018 2.16930 A40 1.83263 -0.00004 -0.00015 -0.00023 -0.00038 1.83225 A41 1.94452 0.00001 0.00007 -0.00019 -0.00012 1.94439 A42 1.82157 0.00001 -0.00004 0.00014 0.00010 1.82167 A43 1.96731 0.00000 -0.00001 0.00024 0.00023 1.96754 A44 1.99136 0.00003 0.00011 0.00008 0.00019 1.99155 A45 1.90055 -0.00002 0.00002 -0.00006 -0.00004 1.90051 A46 1.90089 0.00001 -0.00006 0.00005 0.00000 1.90089 A47 1.93617 0.00000 -0.00002 0.00005 0.00003 1.93619 A48 1.90829 0.00000 0.00002 -0.00001 0.00001 1.90829 A49 1.93147 0.00000 0.00003 0.00003 0.00006 1.93153 A50 1.91197 -0.00001 0.00003 -0.00010 -0.00007 1.91190 A51 1.87481 0.00000 0.00000 -0.00002 -0.00003 1.87478 A52 1.96074 -0.00001 -0.00008 0.00006 -0.00002 1.96072 A53 1.94496 0.00001 0.00001 -0.00005 -0.00004 1.94492 A54 1.89753 0.00000 0.00005 -0.00003 0.00003 1.89755 A55 1.90653 0.00000 0.00001 0.00000 0.00001 1.90654 A56 1.88225 0.00001 0.00002 0.00003 0.00006 1.88230 A57 1.86845 0.00000 -0.00001 -0.00002 -0.00003 1.86842 A58 1.94948 0.00000 0.00011 -0.00010 0.00001 1.94949 A59 1.89746 -0.00001 -0.00014 0.00003 -0.00011 1.89735 A60 1.88852 0.00000 -0.00011 0.00015 0.00004 1.88856 A61 2.00526 0.00000 0.00005 -0.00012 -0.00007 2.00519 A62 1.86203 0.00002 0.00011 0.00000 0.00011 1.86213 A63 1.85525 0.00000 -0.00003 0.00007 0.00004 1.85529 A64 2.03324 0.00001 0.00002 0.00006 0.00009 2.03332 A65 2.03393 0.00001 -0.00005 0.00021 0.00016 2.03409 A66 1.77753 -0.00001 -0.00003 0.00001 -0.00001 1.77752 A67 1.92608 -0.00002 -0.00002 -0.00011 -0.00013 1.92595 A68 1.79291 0.00002 0.00014 -0.00005 0.00010 1.79300 A69 1.86776 0.00000 -0.00005 -0.00019 -0.00024 1.86752 A70 2.01154 0.00001 0.00002 -0.00001 0.00001 2.01155 A71 1.87499 0.00000 -0.00001 0.00009 0.00008 1.87507 A72 1.87384 -0.00001 -0.00004 -0.00007 -0.00011 1.87373 A73 1.91431 0.00000 -0.00001 0.00010 0.00009 1.91440 A74 1.92379 0.00000 0.00004 -0.00010 -0.00006 1.92372 A75 1.85862 0.00001 0.00000 0.00000 0.00000 1.85862 A76 2.19642 -0.00004 -0.00020 0.00003 -0.00017 2.19626 A77 2.02411 0.00002 0.00014 -0.00009 0.00006 2.02417 A78 2.05635 0.00002 0.00007 0.00004 0.00011 2.05646 A79 2.16270 0.00004 0.00004 0.00003 0.00007 2.16277 A80 1.86083 -0.00001 -0.00006 0.00008 0.00002 1.86085 A81 2.21936 -0.00004 -0.00004 -0.00013 -0.00017 2.21920 A82 1.81225 0.00001 0.00002 0.00000 0.00002 1.81226 A83 1.91896 -0.00001 -0.00008 0.00004 -0.00004 1.91892 A84 1.96444 -0.00001 0.00001 -0.00007 -0.00006 1.96438 A85 1.94346 0.00000 0.00003 0.00001 0.00004 1.94350 A86 1.95360 0.00000 0.00000 0.00003 0.00004 1.95364 A87 1.87221 0.00000 0.00002 -0.00001 0.00000 1.87222 A88 1.81074 -0.00001 -0.00002 0.00001 -0.00001 1.81073 A89 1.95353 0.00000 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1.86371 A108 1.95069 0.00000 0.00003 0.00000 0.00002 1.95071 A109 1.94578 0.00000 0.00000 -0.00006 -0.00006 1.94572 A110 1.87661 0.00000 -0.00003 0.00014 0.00011 1.87672 A111 1.92649 0.00000 -0.00005 -0.00001 -0.00006 1.92643 A112 1.89932 0.00000 0.00006 -0.00011 -0.00005 1.89927 A113 1.66916 0.00000 -0.00004 -0.00005 -0.00009 1.66907 D1 1.34008 0.00001 0.00014 0.00052 0.00066 1.34074 D2 -0.67229 0.00001 0.00022 0.00039 0.00061 -0.67168 D3 -2.81687 0.00002 0.00018 0.00050 0.00068 -2.81618 D4 -0.91221 0.00000 -0.00005 0.00038 0.00033 -0.91188 D5 -2.92458 0.00000 0.00004 0.00024 0.00028 -2.92430 D6 1.21403 0.00000 0.00000 0.00035 0.00035 1.21438 D7 -2.92769 0.00001 0.00007 0.00053 0.00060 -2.92709 D8 1.34313 0.00001 0.00016 0.00039 0.00055 1.34367 D9 -0.80145 0.00001 0.00012 0.00050 0.00062 -0.80083 D10 1.17183 0.00001 -0.00010 -0.00004 -0.00014 1.17169 D11 -2.11876 0.00002 -0.00007 0.00071 0.00064 -2.11812 D12 -2.87482 0.00000 0.00007 0.00008 0.00015 -2.87467 D13 0.11778 0.00001 0.00010 0.00084 0.00093 0.11871 D14 -0.86733 0.00001 0.00002 -0.00006 -0.00004 -0.86737 D15 2.12527 0.00002 0.00005 0.00070 0.00074 2.12601 D16 0.91680 0.00001 0.00021 -0.00036 -0.00016 0.91664 D17 3.01810 0.00001 0.00020 -0.00031 -0.00012 3.01798 D18 -1.22993 0.00001 0.00019 -0.00032 -0.00013 -1.23005 D19 3.02223 0.00001 0.00012 -0.00020 -0.00008 3.02215 D20 -1.15965 0.00000 0.00011 -0.00015 -0.00004 -1.15969 D21 0.87551 0.00000 0.00010 -0.00016 -0.00005 0.87546 D22 -1.17408 0.00000 0.00014 -0.00035 -0.00021 -1.17429 D23 0.92722 0.00000 0.00013 -0.00030 -0.00017 0.92705 D24 2.96238 0.00000 0.00012 -0.00031 -0.00019 2.96220 D25 1.50563 0.00000 -0.00009 0.00012 0.00004 1.50567 D26 -0.59836 0.00000 -0.00001 -0.00005 -0.00006 -0.59842 D27 -2.69160 0.00000 -0.00001 0.00007 0.00006 -2.69154 D28 -0.62494 0.00000 -0.00005 0.00007 0.00003 -0.62491 D29 -2.72893 0.00000 0.00003 -0.00010 -0.00007 -2.72900 D30 1.46101 0.00000 0.00002 0.00002 0.00004 1.46106 D31 -2.68869 0.00001 -0.00004 0.00012 0.00007 -2.68861 D32 1.49051 0.00000 0.00004 -0.00006 -0.00002 1.49049 D33 -0.60273 0.00001 0.00003 0.00006 0.00009 -0.60264 D34 -1.37042 0.00002 0.00007 0.00045 0.00052 -1.36990 D35 0.76437 0.00001 -0.00001 0.00049 0.00049 0.76486 D36 2.81261 -0.00001 0.00003 0.00040 0.00044 2.81305 D37 2.80695 0.00001 -0.00004 0.00032 0.00028 2.80724 D38 -1.34144 0.00000 -0.00012 0.00037 0.00025 -1.34119 D39 0.70680 -0.00002 -0.00008 0.00028 0.00020 0.70700 D40 0.82029 0.00001 -0.00008 0.00029 0.00021 0.82050 D41 2.95508 0.00000 -0.00016 0.00033 0.00018 2.95526 D42 -1.27987 -0.00002 -0.00012 0.00024 0.00013 -1.27974 D43 -0.99620 -0.00002 -0.00026 -0.00022 -0.00048 -0.99668 D44 1.13376 -0.00001 -0.00027 -0.00012 -0.00039 1.13337 D45 -3.08490 -0.00001 -0.00028 -0.00012 -0.00040 -3.08530 D46 1.09956 -0.00001 -0.00014 -0.00013 -0.00027 1.09929 D47 -3.05366 0.00000 -0.00016 -0.00002 -0.00018 -3.05384 D48 -0.98914 0.00000 -0.00016 -0.00003 -0.00019 -0.98933 D49 3.12111 0.00000 -0.00004 -0.00010 -0.00014 3.12097 D50 -1.03212 0.00001 -0.00006 0.00001 -0.00005 -1.03217 D51 1.03240 0.00001 -0.00006 0.00000 -0.00006 1.03234 D52 -3.06518 -0.00001 -0.00012 -0.00032 -0.00044 -3.06562 D53 1.07829 -0.00001 -0.00007 -0.00046 -0.00053 1.07776 D54 -1.13196 0.00000 -0.00007 -0.00034 -0.00042 -1.13237 D55 1.15035 0.00000 -0.00008 -0.00035 -0.00042 1.14992 D56 -0.98937 0.00000 -0.00003 -0.00048 -0.00051 -0.98988 D57 3.08357 0.00000 -0.00003 -0.00037 -0.00040 3.08317 D58 -0.95189 0.00000 -0.00007 -0.00033 -0.00040 -0.95229 D59 -3.09161 0.00000 -0.00003 -0.00047 -0.00049 -3.09210 D60 0.98133 0.00000 -0.00003 -0.00035 -0.00038 0.98096 D61 -3.13884 0.00000 0.00036 0.00011 0.00047 -3.13837 D62 -0.95755 0.00000 0.00040 0.00012 0.00053 -0.95702 D63 1.29795 0.00000 0.00039 0.00003 0.00042 1.29837 D64 1.04747 0.00000 0.00038 0.00014 0.00052 1.04799 D65 -3.05442 0.00001 0.00042 0.00015 0.00057 -3.05385 D66 -0.79892 0.00000 0.00041 0.00005 0.00046 -0.79846 D67 -1.06820 0.00000 0.00033 0.00013 0.00046 -1.06774 D68 1.11309 0.00000 0.00038 0.00014 0.00052 1.11361 D69 -2.91459 0.00000 0.00036 0.00004 0.00041 -2.91419 D70 2.03143 0.00000 -0.00028 0.00007 -0.00021 2.03122 D71 -0.82724 0.00000 -0.00008 0.00016 0.00007 -0.82717 D72 -0.08340 -0.00001 -0.00036 0.00013 -0.00023 -0.08363 D73 -2.94207 0.00000 -0.00017 0.00022 0.00005 -2.94202 D74 -2.24246 0.00000 -0.00035 0.00023 -0.00012 -2.24258 D75 1.18205 0.00001 -0.00015 0.00032 0.00016 1.18222 D76 1.12532 -0.00001 -0.00028 -0.00017 -0.00046 1.12487 D77 -0.99462 0.00000 -0.00026 0.00007 -0.00019 -0.99480 D78 3.10905 0.00000 -0.00037 -0.00011 -0.00048 3.10857 D79 -1.86782 -0.00002 -0.00032 -0.00094 -0.00126 -1.86908 D80 2.29542 -0.00002 -0.00029 -0.00069 -0.00098 2.29444 D81 0.11590 -0.00002 -0.00040 -0.00087 -0.00128 0.11462 D82 -0.62391 0.00000 0.00032 -0.00054 -0.00022 -0.62413 D83 -2.94708 0.00002 0.00038 -0.00068 -0.00030 -2.94738 D84 1.31092 0.00002 0.00048 -0.00056 -0.00008 1.31084 D85 1.43122 -0.00003 0.00016 -0.00080 -0.00064 1.43058 D86 -0.89194 -0.00002 0.00022 -0.00095 -0.00072 -0.89266 D87 -2.91713 -0.00002 0.00032 -0.00082 -0.00050 -2.91763 D88 -2.62369 -0.00001 0.00031 -0.00056 -0.00025 -2.62394 D89 1.33633 0.00000 0.00037 -0.00071 -0.00033 1.33600 D90 -0.68886 0.00001 0.00047 -0.00058 -0.00011 -0.68897 D91 0.93101 -0.00001 0.00040 -0.00011 0.00029 0.93130 D92 -1.12788 -0.00001 0.00041 -0.00013 0.00028 -1.12760 D93 3.05725 -0.00001 0.00047 -0.00012 0.00035 3.05760 D94 -1.05927 0.00001 0.00055 0.00005 0.00060 -1.05867 D95 -3.11816 0.00001 0.00056 0.00002 0.00059 -3.11757 D96 1.06697 0.00002 0.00063 0.00003 0.00066 1.06763 D97 3.00932 0.00000 0.00047 -0.00029 0.00018 3.00950 D98 0.95043 0.00000 0.00048 -0.00031 0.00017 0.95060 D99 -1.14762 0.00001 0.00055 -0.00030 0.00024 -1.14738 D100 1.08636 0.00001 0.00018 -0.00014 0.00004 1.08641 D101 -3.05075 0.00001 0.00014 -0.00013 0.00001 -3.05074 D102 -0.99548 0.00001 0.00017 -0.00020 -0.00003 -0.99551 D103 -1.04644 0.00000 0.00023 -0.00026 -0.00003 -1.04647 D104 1.09963 0.00000 0.00019 -0.00025 -0.00006 1.09957 D105 -3.12829 0.00000 0.00021 -0.00031 -0.00010 -3.12839 D106 -3.11040 0.00001 0.00020 -0.00018 0.00001 -3.11039 D107 -0.96433 0.00000 0.00015 -0.00017 -0.00002 -0.96435 D108 1.09093 0.00000 0.00018 -0.00024 -0.00006 1.09087 D109 -0.96346 0.00001 0.00010 0.00021 0.00032 -0.96314 D110 1.26734 0.00000 0.00014 0.00000 0.00015 1.26749 D111 -3.00793 -0.00001 -0.00002 0.00018 0.00015 -3.00777 D112 -3.13099 0.00002 0.00014 0.00024 0.00038 -3.13061 D113 -0.90019 0.00000 0.00018 0.00003 0.00021 -0.89998 D114 1.10773 -0.00001 0.00002 0.00020 0.00022 1.10795 D115 1.12730 0.00002 0.00014 0.00024 0.00038 1.12767 D116 -2.92509 0.00000 0.00018 0.00003 0.00021 -2.92488 D117 -0.91717 0.00000 0.00001 0.00020 0.00021 -0.91696 D118 0.73315 -0.00002 -0.00036 0.00020 -0.00016 0.73299 D119 3.10400 -0.00002 -0.00044 0.00048 0.00004 3.10403 D120 -1.19277 -0.00002 -0.00043 0.00019 -0.00024 -1.19301 D121 -1.43851 0.00000 -0.00031 0.00035 0.00004 -1.43847 D122 0.93233 0.00000 -0.00039 0.00062 0.00024 0.93257 D123 2.91875 0.00000 -0.00037 0.00034 -0.00004 2.91871 D124 2.79355 -0.00001 -0.00037 0.00033 -0.00004 2.79351 D125 -1.11879 -0.00002 -0.00045 0.00061 0.00016 -1.11863 D126 0.86762 -0.00001 -0.00044 0.00032 -0.00012 0.86751 D127 1.89918 -0.00001 -0.00012 -0.00021 -0.00032 1.89885 D128 -2.18520 -0.00002 -0.00005 -0.00041 -0.00046 -2.18566 D129 -0.13024 0.00000 0.00009 -0.00043 -0.00034 -0.13058 D130 -1.51121 0.00001 0.00015 0.00021 0.00036 -1.51084 D131 2.67196 0.00001 0.00002 0.00025 0.00027 2.67223 D132 0.52421 0.00000 -0.00008 0.00035 0.00028 0.52449 D133 -0.26338 0.00001 -0.00033 0.00089 0.00056 -0.26282 D134 1.87594 0.00001 -0.00034 0.00108 0.00074 1.87668 D135 -2.41410 0.00001 -0.00037 0.00109 0.00072 -2.41339 D136 -2.63388 0.00001 -0.00029 0.00069 0.00040 -2.63349 D137 -0.49456 0.00001 -0.00030 0.00088 0.00058 -0.49399 D138 1.49857 0.00001 -0.00033 0.00089 0.00056 1.49913 D139 1.71104 0.00000 -0.00042 0.00089 0.00047 1.71151 D140 -2.43283 0.00000 -0.00044 0.00109 0.00065 -2.43218 D141 -0.43969 0.00000 -0.00046 0.00109 0.00063 -0.43906 D142 1.68150 0.00001 0.00053 -0.00064 -0.00010 1.68140 D143 -1.33648 0.00000 0.00039 -0.00050 -0.00010 -1.33658 D144 -0.43667 0.00001 0.00055 -0.00083 -0.00028 -0.43695 D145 2.82854 0.00000 0.00041 -0.00069 -0.00028 2.82826 D146 -2.47768 0.00000 0.00053 -0.00082 -0.00029 -2.47797 D147 0.78753 0.00000 0.00039 -0.00068 -0.00029 0.78724 D148 -2.70486 -0.00002 -0.00022 0.00005 -0.00017 -2.70503 D149 0.09443 -0.00002 -0.00046 -0.00001 -0.00047 0.09396 D150 0.31107 -0.00001 -0.00008 -0.00010 -0.00018 0.31089 D151 3.11036 -0.00001 -0.00031 -0.00016 -0.00047 3.10988 D152 0.46627 0.00000 0.00005 -0.00012 -0.00006 0.46621 D153 -1.61465 0.00000 0.00004 -0.00015 -0.00010 -1.61475 D154 2.58253 0.00001 0.00007 -0.00012 -0.00004 2.58249 D155 -2.38037 -0.00001 0.00023 -0.00006 0.00018 -2.38019 D156 1.82190 -0.00001 0.00023 -0.00009 0.00014 1.82204 D157 -0.26411 0.00000 0.00026 -0.00006 0.00020 -0.26391 D158 0.11086 0.00000 0.00001 0.00002 0.00002 0.11088 D159 2.21791 0.00000 -0.00009 0.00019 0.00010 2.21800 D160 -1.95742 0.00000 -0.00005 0.00012 0.00007 -1.95735 D161 2.17495 0.00000 -0.00007 0.00007 0.00000 2.17495 D162 -2.00119 0.00000 -0.00016 0.00024 0.00008 -2.00111 D163 0.10667 0.00000 -0.00012 0.00017 0.00005 0.10671 D164 -2.01264 0.00000 -0.00002 0.00009 0.00006 -2.01258 D165 0.09440 0.00000 -0.00012 0.00026 0.00014 0.09454 D166 2.20226 0.00001 -0.00008 0.00019 0.00011 2.20237 D167 -0.42267 0.00000 -0.00010 0.00041 0.00032 -0.42235 D168 1.68968 0.00000 -0.00007 0.00034 0.00026 1.68994 D169 -2.53354 0.00000 -0.00011 0.00030 0.00019 -2.53335 D170 0.83787 0.00000 0.00008 -0.00021 -0.00014 0.83774 D171 2.88554 0.00000 0.00005 -0.00002 0.00003 2.88558 D172 -1.26763 0.00000 0.00014 -0.00020 -0.00006 -1.26768 D173 -1.26384 0.00000 0.00001 -0.00004 -0.00003 -1.26387 D174 0.78384 0.00001 -0.00002 0.00015 0.00014 0.78398 D175 2.91385 0.00001 0.00008 -0.00003 0.00005 2.91390 D176 2.90656 0.00000 0.00001 -0.00005 -0.00003 2.90653 D177 -1.32895 0.00000 -0.00002 0.00015 0.00014 -1.32881 D178 0.80107 0.00000 0.00008 -0.00003 0.00005 0.80111 D179 -0.84080 0.00000 0.00003 -0.00012 -0.00008 -0.84088 D180 -2.93676 0.00000 0.00002 -0.00022 -0.00019 -2.93695 D181 1.27698 0.00000 0.00000 -0.00016 -0.00016 1.27682 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-2.550608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.336239 0.511873 -1.777254 2 6 0 -2.425951 1.316492 -0.982789 3 6 0 -3.355659 0.053587 -0.983512 4 6 0 0.818273 2.785348 -0.402331 5 6 0 -4.052582 0.427040 1.503840 6 6 0 -4.639495 -1.696589 0.385677 7 6 0 -3.576950 -0.570247 0.442244 8 6 0 -0.908522 1.073913 -0.850286 9 6 0 -0.028917 1.654342 0.281576 10 6 0 2.016900 2.317303 -1.219885 11 6 0 2.935966 1.491893 -0.322675 12 6 0 2.246592 0.220934 0.211217 13 6 0 0.905155 0.557632 0.958457 14 6 0 0.198253 -0.769961 1.443780 15 6 0 -1.297608 -0.702283 1.534151 16 6 0 -2.159930 -1.114271 0.594492 17 6 0 -1.828576 -1.836186 -0.704903 18 6 0 -2.721632 -1.122104 -1.766696 19 1 0 1.254176 1.082689 1.857549 20 6 0 -0.822797 2.384620 1.385323 21 16 0 2.077997 -1.020706 -1.208606 22 6 0 3.335224 -2.243129 -0.643046 23 6 0 4.343058 -1.547408 0.261776 24 16 0 3.380858 -0.574167 1.473337 25 1 0 -2.785208 2.041357 -0.253289 26 1 0 -2.532203 1.777347 -1.971429 27 1 0 -4.314006 0.368412 -1.413826 28 1 0 1.186009 3.440086 0.397929 29 1 0 0.143436 3.401115 -1.009661 30 1 0 -4.112206 -0.054159 2.485930 31 1 0 -5.056116 0.786269 1.251705 32 1 0 -3.407804 1.298877 1.604122 33 1 0 -4.783300 -2.117069 1.386236 34 1 0 -4.369558 -2.519588 -0.277927 35 1 0 -5.601932 -1.295733 0.048284 36 1 0 1.695039 1.732111 -2.084939 37 1 0 2.561330 3.190375 -1.598478 38 1 0 3.855600 1.211327 -0.842965 39 1 0 3.228403 2.104069 0.540685 40 1 0 0.489322 -1.565467 0.756132 41 1 0 0.624333 -1.029456 2.416830 42 1 0 -1.699061 -0.171950 2.393624 43 1 0 -2.084113 -2.899241 -0.617977 44 1 0 -0.770520 -1.777502 -0.957329 45 1 0 -2.136039 -0.775487 -2.617361 46 1 0 -3.502918 -1.785216 -2.146131 47 1 0 -1.373972 3.233628 0.968832 48 1 0 -0.128770 2.784459 2.130946 49 1 0 -1.528599 1.743971 1.903778 50 1 0 2.837014 -3.054550 -0.105882 51 1 0 3.817841 -2.653498 -1.535464 52 1 0 4.948328 -2.265567 0.822382 53 1 0 5.008899 -0.894188 -0.308425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296685 0.1744743 0.1604089 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0960243641 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2570.0140527707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000014 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2031 1474. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1748 1465. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434313 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0067 D1PCM: C-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 8 -0.000005532 0.000024467 -0.000008518 2 6 -0.000026012 -0.000012110 -0.000012284 3 6 0.000003868 -0.000000195 -0.000000286 4 6 -0.000008477 -0.000005714 0.000000230 5 6 0.000001837 -0.000005184 -0.000009498 6 6 0.000001373 -0.000002004 0.000001289 7 6 0.000004520 -0.000001424 0.000001705 8 6 0.000056616 0.000016897 0.000020104 9 6 0.000001858 -0.000006550 0.000011185 10 6 -0.000008616 -0.000003049 0.000007051 11 6 -0.000014256 -0.000000688 0.000002905 12 6 -0.000002018 -0.000002568 0.000009744 13 6 -0.000000888 0.000001708 -0.000014350 14 6 0.000015518 0.000002593 0.000002121 15 6 -0.000001416 0.000005142 0.000010550 16 6 -0.000002807 -0.000006946 -0.000017321 17 6 -0.000005977 0.000004361 -0.000005548 18 6 0.000008081 0.000006449 0.000002508 19 1 -0.000010342 -0.000006011 0.000002987 20 6 0.000002787 0.000005580 -0.000000644 21 16 -0.000005052 -0.000008197 0.000005811 22 6 0.000004893 0.000003415 0.000015484 23 6 -0.000002219 -0.000001306 -0.000000532 24 16 -0.000015214 0.000000749 0.000010620 25 1 0.000002196 -0.000004773 -0.000001932 26 1 0.000001565 -0.000002820 -0.000001434 27 1 0.000002105 -0.000002081 -0.000006590 28 1 0.000000114 -0.000006099 0.000001816 29 1 0.000003431 -0.000001158 -0.000002796 30 1 0.000002855 -0.000003590 -0.000000246 31 1 0.000004483 -0.000003811 -0.000003434 32 1 0.000007102 -0.000001651 0.000000228 33 1 0.000001991 -0.000002067 -0.000002346 34 1 -0.000000244 -0.000001329 -0.000003902 35 1 0.000003327 -0.000002120 -0.000005339 36 1 0.000001230 -0.000006830 -0.000008237 37 1 0.000000574 -0.000001396 -0.000001307 38 1 -0.000000250 0.000001340 0.000004154 39 1 0.000001374 0.000000202 0.000003248 40 1 -0.000001091 0.000003525 0.000001853 41 1 -0.000002159 0.000009393 -0.000003976 42 1 0.000005623 -0.000005056 0.000003408 43 1 -0.000003322 0.000000531 -0.000000291 44 1 -0.000004765 0.000002443 -0.000002332 45 1 0.000002447 -0.000001260 -0.000006424 46 1 0.000005113 0.000001499 -0.000008142 47 1 -0.000000562 0.000001788 -0.000001159 48 1 -0.000001639 -0.000003415 0.000002447 49 1 -0.000000832 -0.000004827 0.000001532 50 1 -0.000003839 0.000006377 0.000001287 51 1 -0.000006077 0.000007362 -0.000002060 52 1 -0.000006751 0.000005512 0.000003436 53 1 -0.000006525 0.000004895 0.000003228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056616 RMS 0.000007861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039367 RMS 0.000006336 Search for a local minimum. Step number 12 out of a maximum of 318 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 6 7 8 9 10 11 12 DE= -7.82D-08 DEPred=-2.55D-07 R= 3.06D-01 Trust test= 3.06D-01 RLast= 5.04D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00253 0.00277 0.00313 0.00397 Eigenvalues --- 0.00430 0.00606 0.00742 0.00836 0.00958 Eigenvalues --- 0.01130 0.01383 0.01699 0.01942 0.02139 Eigenvalues --- 0.02379 0.02701 0.02901 0.02971 0.03254 Eigenvalues --- 0.03643 0.03863 0.03999 0.04109 0.04199 Eigenvalues --- 0.04261 0.04409 0.04480 0.04657 0.04788 Eigenvalues --- 0.04806 0.04884 0.04980 0.05117 0.05157 Eigenvalues --- 0.05174 0.05193 0.05237 0.05457 0.05556 Eigenvalues --- 0.05595 0.05606 0.05692 0.05781 0.05794 Eigenvalues --- 0.05874 0.05985 0.06214 0.06394 0.06568 Eigenvalues --- 0.06881 0.06978 0.07610 0.07696 0.07817 Eigenvalues --- 0.08043 0.08180 0.08235 0.08411 0.08803 Eigenvalues --- 0.08890 0.09255 0.09437 0.09682 0.09895 Eigenvalues --- 0.10027 0.10231 0.10400 0.10617 0.10819 Eigenvalues --- 0.11032 0.11107 0.11262 0.12025 0.12646 Eigenvalues --- 0.13389 0.14229 0.15470 0.15868 0.15935 Eigenvalues --- 0.15975 0.15993 0.15995 0.15999 0.16001 Eigenvalues --- 0.16075 0.16133 0.16240 0.16704 0.17447 Eigenvalues --- 0.18884 0.19464 0.19963 0.20242 0.21035 Eigenvalues --- 0.21153 0.21973 0.22295 0.23932 0.24124 Eigenvalues --- 0.24842 0.25095 0.25465 0.25754 0.25787 Eigenvalues --- 0.26401 0.26875 0.27250 0.27567 0.27756 Eigenvalues --- 0.27989 0.28738 0.28879 0.29256 0.29507 Eigenvalues --- 0.30016 0.30098 0.31170 0.31633 0.32533 Eigenvalues --- 0.33278 0.33572 0.33706 0.33758 0.33792 Eigenvalues --- 0.33831 0.33877 0.33931 0.33966 0.33984 Eigenvalues --- 0.34020 0.34039 0.34060 0.34072 0.34080 Eigenvalues --- 0.34109 0.34138 0.34146 0.34203 0.34236 Eigenvalues --- 0.34335 0.34345 0.34384 0.34448 0.34681 Eigenvalues --- 0.34804 0.35129 0.35380 0.35566 0.35938 Eigenvalues --- 0.42491 0.53994 0.88362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.31371886D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63781 0.27319 0.05202 0.02956 0.00741 Iteration 1 RMS(Cart)= 0.00040738 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31649 0.00000 -0.00002 0.00003 0.00002 2.31650 R2 2.96349 0.00000 0.00001 -0.00001 0.00000 2.96349 R3 2.91471 -0.00001 -0.00003 0.00002 -0.00001 2.91470 R4 2.05856 0.00000 0.00000 0.00000 0.00000 2.05855 R5 2.07103 0.00000 0.00000 -0.00001 -0.00001 2.07102 R6 2.97049 0.00000 0.00002 -0.00001 0.00001 2.97050 R7 2.92610 0.00000 0.00001 -0.00005 -0.00003 2.92606 R8 2.07243 0.00000 0.00000 0.00001 0.00000 2.07243 R9 2.96671 0.00002 0.00004 -0.00002 0.00002 2.96673 R10 2.88093 0.00000 0.00000 -0.00001 0.00000 2.88093 R11 2.07382 0.00000 0.00000 0.00002 0.00001 2.07383 R12 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R13 2.89553 0.00001 0.00000 0.00002 0.00002 2.89555 R14 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R15 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R16 2.05789 0.00000 0.00000 -0.00001 -0.00001 2.05788 R17 2.92807 0.00000 0.00001 -0.00001 0.00000 2.92806 R18 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R19 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06193 R20 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R21 2.88274 0.00000 0.00000 0.00002 0.00002 2.88275 R22 2.92249 0.00002 0.00000 0.00000 0.00001 2.92250 R23 3.00783 0.00000 0.00003 -0.00009 -0.00006 3.00777 R24 2.91644 0.00000 -0.00001 0.00002 0.00001 2.91645 R25 2.88514 -0.00001 0.00002 -0.00004 -0.00002 2.88512 R26 2.06522 -0.00001 -0.00002 0.00000 -0.00001 2.06521 R27 2.07181 0.00000 -0.00001 0.00001 0.00000 2.07181 R28 2.91264 0.00001 0.00001 0.00001 0.00001 2.91265 R29 2.06590 0.00000 -0.00001 0.00001 0.00000 2.06590 R30 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R31 2.97065 0.00003 0.00001 0.00007 0.00008 2.97073 R32 3.57852 0.00000 0.00005 -0.00007 -0.00002 3.57850 R33 3.54125 0.00000 0.00008 -0.00013 -0.00005 3.54120 R34 2.98658 0.00002 0.00007 -0.00005 0.00003 2.98660 R35 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 R36 2.83481 0.00000 -0.00001 0.00002 0.00001 2.83482 R37 2.06180 0.00000 -0.00001 0.00002 0.00001 2.06182 R38 2.06639 -0.00001 0.00000 -0.00002 -0.00002 2.06637 R39 2.53272 -0.00001 0.00002 -0.00003 0.00000 2.53272 R40 2.05373 0.00000 -0.00002 0.00003 0.00001 2.05375 R41 2.87796 0.00000 0.00002 0.00000 0.00002 2.87799 R42 2.94874 -0.00001 0.00000 -0.00002 -0.00002 2.94872 R43 2.07263 0.00000 0.00001 -0.00002 -0.00001 2.07262 R44 2.05854 0.00000 -0.00001 0.00002 0.00001 2.05855 R45 2.05858 0.00000 0.00000 -0.00001 -0.00001 2.05857 R46 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 R47 2.06843 0.00000 0.00000 0.00001 0.00001 2.06844 R48 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R49 2.05049 0.00000 -0.00001 0.00001 0.00000 2.05049 R50 3.48181 0.00000 -0.00003 0.00005 0.00002 3.48183 R51 2.87739 0.00000 0.00000 0.00001 0.00001 2.87739 R52 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R53 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06813 R54 3.45407 -0.00001 0.00005 -0.00009 -0.00004 3.45403 R55 2.06697 0.00000 -0.00001 0.00000 -0.00001 2.06696 R56 2.06592 0.00000 -0.00001 0.00001 0.00000 2.06593 A1 2.04500 -0.00001 -0.00005 -0.00007 -0.00011 2.04489 A2 1.91842 0.00001 0.00000 0.00002 0.00002 1.91844 A3 1.85537 0.00000 0.00002 0.00002 0.00004 1.85541 A4 1.95150 0.00000 -0.00003 0.00006 0.00004 1.95154 A5 1.81215 0.00000 0.00001 0.00000 0.00002 1.81216 A6 1.86745 0.00000 0.00006 -0.00004 0.00001 1.86746 A7 1.98520 0.00001 0.00001 0.00002 0.00003 1.98523 A8 1.94867 -0.00001 -0.00003 -0.00005 -0.00008 1.94859 A9 1.86196 0.00000 -0.00002 0.00008 0.00006 1.86202 A10 1.78757 0.00000 -0.00002 -0.00005 -0.00006 1.78750 A11 1.92495 0.00000 0.00001 0.00003 0.00003 1.92499 A12 1.95770 0.00000 0.00006 -0.00004 0.00001 1.95771 A13 2.02275 0.00002 0.00004 -0.00001 0.00003 2.02278 A14 1.86813 0.00000 -0.00003 0.00002 -0.00001 1.86812 A15 1.88978 -0.00001 0.00001 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0.00001 1.95072 A109 1.94572 0.00000 0.00002 -0.00002 0.00000 1.94572 A110 1.87672 0.00000 -0.00005 0.00007 0.00002 1.87674 A111 1.92643 0.00000 0.00002 -0.00004 -0.00002 1.92642 A112 1.89927 0.00000 0.00003 -0.00003 0.00001 1.89928 A113 1.66907 0.00000 0.00002 -0.00004 -0.00002 1.66905 D1 1.34074 0.00000 -0.00022 -0.00026 -0.00048 1.34026 D2 -0.67168 0.00000 -0.00019 -0.00018 -0.00037 -0.67204 D3 -2.81618 0.00000 -0.00022 -0.00015 -0.00038 -2.81656 D4 -0.91188 0.00000 -0.00014 -0.00031 -0.00045 -0.91233 D5 -2.92430 0.00000 -0.00010 -0.00023 -0.00034 -2.92463 D6 1.21438 0.00000 -0.00014 -0.00021 -0.00035 1.21403 D7 -2.92709 -0.00001 -0.00022 -0.00028 -0.00050 -2.92759 D8 1.34367 0.00000 -0.00018 -0.00020 -0.00038 1.34329 D9 -0.80083 0.00000 -0.00022 -0.00017 -0.00039 -0.80123 D10 1.17169 0.00000 0.00003 0.00025 0.00028 1.17197 D11 -2.11812 -0.00001 -0.00023 0.00002 -0.00021 -2.11833 D12 -2.87467 0.00000 -0.00004 0.00028 0.00024 -2.87443 D13 0.11871 -0.00001 -0.00030 0.00005 -0.00025 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1.11365 D69 -2.91419 0.00000 -0.00006 0.00008 0.00002 -2.91417 D70 2.03122 0.00000 0.00001 0.00025 0.00026 2.03148 D71 -0.82717 0.00000 -0.00006 0.00023 0.00016 -0.82700 D72 -0.08363 0.00000 -0.00001 0.00022 0.00020 -0.08342 D73 -2.94202 0.00000 -0.00008 0.00019 0.00011 -2.94191 D74 -2.24258 0.00000 -0.00004 0.00029 0.00025 -2.24233 D75 1.18222 0.00000 -0.00011 0.00026 0.00015 1.18237 D76 1.12487 0.00000 0.00013 -0.00001 0.00012 1.12499 D77 -0.99480 0.00000 0.00005 0.00000 0.00004 -0.99476 D78 3.10857 0.00000 0.00011 0.00001 0.00012 3.10869 D79 -1.86908 0.00002 0.00040 0.00022 0.00062 -1.86846 D80 2.29444 0.00002 0.00031 0.00023 0.00054 2.29498 D81 0.11462 0.00001 0.00037 0.00024 0.00062 0.11524 D82 -0.62413 0.00000 0.00015 -0.00009 0.00006 -0.62408 D83 -2.94738 -0.00001 0.00018 -0.00012 0.00006 -2.94731 D84 1.31084 -0.00001 0.00013 -0.00010 0.00003 1.31087 D85 1.43058 0.00002 0.00025 -0.00006 0.00019 1.43077 D86 -0.89266 0.00001 0.00028 -0.00009 0.00020 -0.89247 D87 -2.91763 0.00001 0.00023 -0.00007 0.00016 -2.91747 D88 -2.62394 0.00001 0.00016 -0.00011 0.00006 -2.62389 D89 1.33600 0.00000 0.00020 -0.00013 0.00006 1.33606 D90 -0.68897 0.00000 0.00014 -0.00011 0.00003 -0.68894 D91 0.93130 0.00001 0.00000 0.00042 0.00042 0.93172 D92 -1.12760 0.00001 0.00001 0.00039 0.00040 -1.12720 D93 3.05760 0.00001 0.00000 0.00040 0.00040 3.05800 D94 -1.05867 0.00000 -0.00006 0.00041 0.00035 -1.05832 D95 -3.11757 0.00000 -0.00005 0.00038 0.00033 -3.11724 D96 1.06763 0.00000 -0.00006 0.00039 0.00033 1.06796 D97 3.00950 0.00000 0.00006 0.00038 0.00043 3.00993 D98 0.95060 0.00000 0.00007 0.00035 0.00042 0.95102 D99 -1.14738 -0.00001 0.00005 0.00036 0.00041 -1.14697 D100 1.08641 0.00000 0.00002 -0.00002 0.00000 1.08641 D101 -3.05074 0.00000 0.00002 0.00000 0.00002 -3.05072 D102 -0.99551 0.00000 0.00005 -0.00003 0.00002 -0.99550 D103 -1.04647 0.00000 0.00006 -0.00009 -0.00003 -1.04649 D104 1.09957 0.00000 0.00006 -0.00006 -0.00001 1.09956 D105 -3.12839 0.00000 0.00009 -0.00009 -0.00001 -3.12840 D106 -3.11039 0.00000 0.00003 -0.00007 -0.00004 -3.11043 D107 -0.96435 0.00000 0.00003 -0.00005 -0.00002 -0.96438 D108 1.09087 0.00000 0.00006 -0.00008 -0.00002 1.09085 D109 -0.96314 0.00000 -0.00008 0.00007 0.00000 -0.96314 D110 1.26749 0.00001 0.00000 0.00004 0.00004 1.26753 D111 -3.00777 0.00000 -0.00006 0.00002 -0.00004 -3.00781 D112 -3.13061 -0.00001 -0.00010 0.00007 -0.00003 -3.13064 D113 -0.89998 0.00000 -0.00002 0.00004 0.00001 -0.89996 D114 1.10795 0.00000 -0.00008 0.00001 -0.00006 1.10788 D115 1.12767 0.00000 -0.00008 0.00007 -0.00001 1.12766 D116 -2.92488 0.00001 -0.00001 0.00004 0.00003 -2.92485 D117 -0.91696 0.00000 -0.00007 0.00002 -0.00005 -0.91701 D118 0.73299 0.00000 -0.00004 0.00000 -0.00003 0.73296 D119 3.10403 0.00000 -0.00014 0.00001 -0.00013 3.10390 D120 -1.19301 0.00001 -0.00001 -0.00003 -0.00004 -1.19306 D121 -1.43847 0.00000 -0.00009 0.00006 -0.00003 -1.43850 D122 0.93257 0.00000 -0.00018 0.00006 -0.00013 0.93245 D123 2.91871 0.00000 -0.00006 0.00002 -0.00004 2.91867 D124 2.79351 -0.00001 -0.00010 0.00003 -0.00006 2.79345 D125 -1.11863 -0.00001 -0.00019 0.00004 -0.00016 -1.11879 D126 0.86751 0.00000 -0.00007 0.00000 -0.00007 0.86743 D127 1.89885 -0.00001 0.00008 -0.00032 -0.00025 1.89861 D128 -2.18566 0.00000 0.00014 -0.00038 -0.00024 -2.18590 D129 -0.13058 0.00001 0.00016 -0.00032 -0.00016 -0.13074 D130 -1.51084 0.00000 -0.00008 0.00032 0.00024 -1.51060 D131 2.67223 0.00001 -0.00007 0.00032 0.00024 2.67248 D132 0.52449 0.00000 -0.00012 0.00029 0.00017 0.52466 D133 -0.26282 0.00000 -0.00025 0.00014 -0.00012 -0.26293 D134 1.87668 0.00000 -0.00034 0.00027 -0.00007 1.87661 D135 -2.41339 0.00000 -0.00034 0.00035 0.00001 -2.41337 D136 -2.63349 -0.00001 -0.00018 0.00011 -0.00008 -2.63356 D137 -0.49399 -0.00001 -0.00027 0.00024 -0.00003 -0.49402 D138 1.49913 0.00000 -0.00026 0.00031 0.00005 1.49918 D139 1.71151 -0.00001 -0.00026 0.00015 -0.00011 1.71140 D140 -2.43218 0.00000 -0.00034 0.00028 -0.00006 -2.43224 D141 -0.43906 0.00000 -0.00034 0.00036 0.00002 -0.43904 D142 1.68140 -0.00001 0.00016 -0.00030 -0.00014 1.68126 D143 -1.33658 -0.00001 0.00012 -0.00030 -0.00018 -1.33675 D144 -0.43695 -0.00001 0.00024 -0.00042 -0.00018 -0.43712 D145 2.82826 -0.00001 0.00020 -0.00042 -0.00021 2.82805 D146 -2.47797 0.00000 0.00024 -0.00045 -0.00021 -2.47818 D147 0.78724 0.00000 0.00020 -0.00045 -0.00025 0.78699 D148 -2.70503 0.00000 0.00001 -0.00014 -0.00013 -2.70516 D149 0.09396 0.00000 0.00008 -0.00009 -0.00001 0.09394 D150 0.31089 0.00000 0.00005 -0.00015 -0.00009 0.31080 D151 3.10988 0.00000 0.00012 -0.00010 0.00002 3.10990 D152 0.46621 0.00000 0.00006 -0.00045 -0.00039 0.46582 D153 -1.61475 0.00000 0.00006 -0.00042 -0.00036 -1.61512 D154 2.58249 0.00000 0.00005 -0.00042 -0.00036 2.58213 D155 -2.38019 0.00000 0.00000 -0.00049 -0.00049 -2.38067 D156 1.82204 0.00000 0.00001 -0.00047 -0.00046 1.82158 D157 -0.26391 0.00000 0.00000 -0.00046 -0.00046 -0.26437 D158 0.11088 0.00000 -0.00003 0.00048 0.00045 0.11134 D159 2.21800 0.00000 -0.00007 0.00045 0.00037 2.21838 D160 -1.95735 0.00000 -0.00005 0.00048 0.00043 -1.95693 D161 2.17495 0.00000 -0.00003 0.00046 0.00043 2.17538 D162 -2.00111 0.00000 -0.00007 0.00042 0.00035 -2.00076 D163 0.10671 0.00000 -0.00005 0.00045 0.00040 0.10712 D164 -2.01258 0.00000 -0.00004 0.00045 0.00041 -2.01217 D165 0.09454 0.00000 -0.00008 0.00041 0.00033 0.09487 D166 2.20237 0.00000 -0.00006 0.00044 0.00038 2.20275 D167 -0.42235 0.00000 -0.00016 0.00026 0.00010 -0.42225 D168 1.68994 0.00000 -0.00014 0.00025 0.00011 1.69005 D169 -2.53335 0.00000 -0.00011 0.00022 0.00011 -2.53325 D170 0.83774 0.00000 0.00009 -0.00009 0.00000 0.83774 D171 2.88558 0.00000 0.00002 0.00000 0.00002 2.88560 D172 -1.26768 0.00000 0.00007 -0.00004 0.00003 -1.26765 D173 -1.26387 0.00000 0.00004 0.00000 0.00003 -1.26383 D174 0.78398 0.00000 -0.00004 0.00009 0.00005 0.78403 D175 2.91390 0.00000 0.00002 0.00005 0.00007 2.91397 D176 2.90653 0.00000 0.00004 -0.00007 -0.00004 2.90649 D177 -1.32881 0.00000 -0.00004 0.00002 -0.00002 -1.32883 D178 0.80111 0.00000 0.00002 -0.00002 0.00000 0.80111 D179 -0.84088 0.00000 0.00003 -0.00015 -0.00013 -0.84100 D180 -2.93695 0.00000 0.00007 -0.00021 -0.00014 -2.93709 D181 1.27682 0.00000 0.00004 -0.00019 -0.00015 1.27667 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001926 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-6.148247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.336501 0.511146 -1.777150 2 6 0 -2.426031 1.316421 -0.982937 3 6 0 -3.356035 0.053730 -0.983429 4 6 0 0.818000 2.785093 -0.402514 5 6 0 -4.052579 0.427083 1.504093 6 6 0 -4.639608 -1.696501 0.385934 7 6 0 -3.577085 -0.570134 0.442359 8 6 0 -0.908704 1.073349 -0.850221 9 6 0 -0.029049 1.654021 0.281481 10 6 0 2.016729 2.317190 -1.219997 11 6 0 2.935872 1.491982 -0.322699 12 6 0 2.246680 0.220941 0.211252 13 6 0 0.905126 0.557490 0.958437 14 6 0 0.198214 -0.770132 1.443713 15 6 0 -1.297650 -0.702405 1.534063 16 6 0 -2.160033 -1.114167 0.594364 17 6 0 -1.828778 -1.835868 -0.705189 18 6 0 -2.722349 -1.122055 -1.766712 19 1 0 1.254069 1.082618 1.857518 20 6 0 -0.823034 2.384300 1.385162 21 16 0 2.078433 -1.020804 -1.208506 22 6 0 3.336158 -2.242761 -0.643016 23 6 0 4.343710 -1.546638 0.261815 24 16 0 3.381101 -0.573850 1.473386 25 1 0 -2.785153 2.041553 -0.253640 26 1 0 -2.532042 1.777070 -1.971695 27 1 0 -4.314424 0.368703 -1.413545 28 1 0 1.185638 3.439945 0.397708 29 1 0 0.143075 3.400718 -1.009886 30 1 0 -4.112253 -0.054247 2.486117 31 1 0 -5.056075 0.786469 1.252028 32 1 0 -3.407696 1.298822 1.604504 33 1 0 -4.783261 -2.116992 1.386509 34 1 0 -4.369760 -2.519487 -0.277718 35 1 0 -5.602102 -1.295657 0.048686 36 1 0 1.695011 1.731925 -2.085045 37 1 0 2.561054 3.190337 -1.598571 38 1 0 3.855586 1.211532 -0.842912 39 1 0 3.228158 2.104253 0.540648 40 1 0 0.489313 -1.565643 0.756073 41 1 0 0.624178 -1.029607 2.416809 42 1 0 -1.699053 -0.172223 2.393660 43 1 0 -2.083948 -2.899005 -0.618261 44 1 0 -0.770806 -1.776824 -0.957907 45 1 0 -2.137130 -0.775523 -2.617664 46 1 0 -3.503774 -1.785261 -2.145699 47 1 0 -1.374652 3.232951 0.968515 48 1 0 -0.129048 2.784653 2.130548 49 1 0 -1.528470 1.743496 1.903918 50 1 0 2.838250 -3.054393 -0.105890 51 1 0 3.818909 -2.652881 -1.535472 52 1 0 4.949305 -2.264544 0.822387 53 1 0 5.009249 -0.893097 -0.308377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297308 0.1744492 0.1603969 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0785745316 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2569.9966028053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000007 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2020 88. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2592 1513. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434315 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0067 D1PCM: C-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 8 0.000003207 0.000009125 -0.000012870 2 6 0.000001531 0.000004054 -0.000004601 3 6 0.000008084 0.000005299 -0.000001077 4 6 -0.000006279 0.000003021 -0.000003151 5 6 -0.000001308 -0.000005529 -0.000005553 6 6 0.000003623 0.000000237 -0.000001635 7 6 0.000001814 -0.000003856 0.000000592 8 6 -0.000018882 -0.000007551 -0.000006018 9 6 0.000010451 -0.000006518 0.000006329 10 6 -0.000005957 -0.000001256 0.000001894 11 6 -0.000007331 -0.000002465 0.000000209 12 6 -0.000003078 0.000000587 0.000006596 13 6 -0.000004849 -0.000001194 -0.000003490 14 6 0.000005417 -0.000001408 0.000005340 15 6 0.000005927 0.000000526 0.000005368 16 6 -0.000009860 -0.000005271 -0.000014699 17 6 0.000016478 0.000019628 0.000010854 18 6 -0.000003970 -0.000011519 -0.000000605 19 1 -0.000005438 -0.000003350 0.000004297 20 6 0.000000236 -0.000003555 -0.000003598 21 16 -0.000003738 0.000007178 0.000001541 22 6 0.000000447 0.000005668 0.000008769 23 6 -0.000003246 0.000002982 0.000004368 24 16 0.000001012 0.000002808 0.000000474 25 1 0.000009436 -0.000003102 -0.000002710 26 1 0.000002018 -0.000000488 -0.000000850 27 1 0.000002352 -0.000003899 -0.000008428 28 1 -0.000000293 -0.000000559 0.000003764 29 1 0.000000884 -0.000001119 -0.000002447 30 1 0.000002109 -0.000004744 -0.000000608 31 1 0.000004401 -0.000002455 -0.000002400 32 1 -0.000000790 -0.000002255 0.000000612 33 1 0.000001749 -0.000002198 -0.000002136 34 1 0.000001848 -0.000001861 -0.000002448 35 1 0.000003598 -0.000001153 -0.000005456 36 1 0.000000384 -0.000000185 -0.000003178 37 1 -0.000001531 0.000001951 -0.000000323 38 1 -0.000001123 0.000003362 0.000001568 39 1 -0.000001018 0.000000438 0.000003410 40 1 -0.000002237 0.000003235 -0.000000183 41 1 -0.000000032 0.000000324 0.000003558 42 1 0.000005906 -0.000001972 0.000008228 43 1 0.000000876 0.000001831 0.000003415 44 1 0.000007508 0.000008017 -0.000003773 45 1 -0.000003640 0.000000214 -0.000000928 46 1 0.000001959 -0.000002292 -0.000007603 47 1 0.000002497 -0.000006346 0.000001243 48 1 0.000000333 -0.000003433 0.000003878 49 1 -0.000003468 -0.000005943 -0.000000014 50 1 -0.000003762 0.000001981 0.000002905 51 1 -0.000005255 0.000005701 0.000000356 52 1 -0.000005378 0.000004643 0.000004162 53 1 -0.000003624 0.000004665 0.000007053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019628 RMS 0.000005147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020707 RMS 0.000003618 Search for a local minimum. Step number 13 out of a maximum of 318 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 6 7 8 9 10 11 12 13 DE= -2.16D-08 DEPred=-6.15D-08 R= 3.51D-01 Trust test= 3.51D-01 RLast= 3.18D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 1 1 1 0 -1 -1 1 1 0 Eigenvalues --- 0.00228 0.00254 0.00282 0.00317 0.00417 Eigenvalues --- 0.00586 0.00605 0.00741 0.00836 0.00959 Eigenvalues --- 0.01163 0.01395 0.01698 0.01946 0.02123 Eigenvalues --- 0.02356 0.02855 0.02901 0.03038 0.03274 Eigenvalues --- 0.03796 0.03852 0.04003 0.04145 0.04251 Eigenvalues --- 0.04335 0.04448 0.04551 0.04667 0.04765 Eigenvalues --- 0.04806 0.04882 0.05032 0.05138 0.05158 Eigenvalues --- 0.05174 0.05198 0.05323 0.05445 0.05556 Eigenvalues --- 0.05598 0.05610 0.05702 0.05759 0.05794 Eigenvalues --- 0.05885 0.05989 0.06214 0.06404 0.06592 Eigenvalues --- 0.06880 0.06978 0.07569 0.07781 0.07824 Eigenvalues --- 0.08046 0.08178 0.08269 0.08479 0.08801 Eigenvalues --- 0.08890 0.09276 0.09438 0.09698 0.09906 Eigenvalues --- 0.10163 0.10197 0.10352 0.10636 0.10825 Eigenvalues --- 0.11020 0.11104 0.11409 0.12029 0.12673 Eigenvalues --- 0.13380 0.14265 0.15620 0.15879 0.15945 Eigenvalues --- 0.15987 0.15994 0.15999 0.16001 0.16035 Eigenvalues --- 0.16124 0.16236 0.16355 0.17071 0.17447 Eigenvalues --- 0.18969 0.19219 0.20010 0.20244 0.20939 Eigenvalues --- 0.21323 0.21938 0.22296 0.23976 0.24118 Eigenvalues --- 0.24852 0.25257 0.25577 0.25736 0.25801 Eigenvalues --- 0.26398 0.26973 0.27345 0.27620 0.27797 Eigenvalues --- 0.27986 0.28739 0.28860 0.29409 0.29538 Eigenvalues --- 0.29988 0.30082 0.30748 0.31627 0.32533 Eigenvalues --- 0.33278 0.33560 0.33695 0.33760 0.33785 Eigenvalues --- 0.33831 0.33876 0.33949 0.33964 0.33992 Eigenvalues --- 0.34026 0.34043 0.34062 0.34075 0.34082 Eigenvalues --- 0.34107 0.34139 0.34163 0.34208 0.34239 Eigenvalues --- 0.34333 0.34341 0.34431 0.34461 0.34652 Eigenvalues --- 0.34851 0.35117 0.35420 0.35554 0.36063 Eigenvalues --- 0.42496 0.54009 0.88545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.25129993D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.48189 0.35459 0.13610 0.02170 0.00572 Iteration 1 RMS(Cart)= 0.00016691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31650 -0.00001 -0.00001 0.00001 -0.00001 2.31650 R2 2.96349 0.00001 0.00000 0.00001 0.00001 2.96350 R3 2.91470 0.00000 -0.00001 0.00001 0.00000 2.91470 R4 2.05855 0.00000 0.00000 0.00000 0.00000 2.05856 R5 2.07102 0.00000 0.00001 -0.00001 0.00000 2.07102 R6 2.97050 0.00000 0.00000 0.00000 0.00000 2.97050 R7 2.92606 0.00001 0.00003 0.00000 0.00003 2.92609 R8 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R9 2.96673 0.00000 0.00001 0.00001 0.00002 2.96675 R10 2.88093 0.00000 0.00000 0.00000 0.00001 2.88093 R11 2.07383 0.00000 -0.00001 0.00001 0.00000 2.07383 R12 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R13 2.89555 0.00000 -0.00001 0.00001 0.00000 2.89555 R14 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 R15 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R16 2.05788 0.00000 0.00000 -0.00001 0.00000 2.05788 R17 2.92806 0.00000 0.00000 0.00000 0.00000 2.92807 R18 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R21 2.88275 0.00000 -0.00001 -0.00001 -0.00001 2.88274 R22 2.92250 0.00001 0.00000 0.00002 0.00002 2.92252 R23 3.00777 0.00000 0.00004 -0.00004 0.00000 3.00777 R24 2.91645 0.00000 -0.00001 0.00001 0.00000 2.91645 R25 2.88512 0.00001 0.00002 -0.00002 0.00001 2.88513 R26 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06520 R27 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R28 2.91265 0.00001 0.00000 0.00002 0.00002 2.91267 R29 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R30 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R31 2.97073 0.00000 -0.00003 0.00003 0.00000 2.97073 R32 3.57850 0.00000 0.00004 -0.00002 0.00002 3.57852 R33 3.54120 0.00000 0.00005 -0.00004 0.00001 3.54121 R34 2.98660 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1.68130 D143 -1.33675 0.00000 0.00013 -0.00011 0.00003 -1.33673 D144 -0.43712 0.00000 0.00018 -0.00013 0.00005 -0.43707 D145 2.82805 0.00000 0.00019 -0.00015 0.00004 2.82809 D146 -2.47818 0.00000 0.00020 -0.00015 0.00005 -2.47813 D147 0.78699 0.00000 0.00020 -0.00017 0.00004 0.78703 D148 -2.70516 0.00001 0.00007 0.00002 0.00009 -2.70507 D149 0.09394 0.00001 0.00006 0.00008 0.00014 0.09409 D150 0.31080 0.00001 0.00007 0.00003 0.00010 0.31090 D151 3.10990 0.00001 0.00006 0.00010 0.00016 3.11006 D152 0.46582 0.00001 0.00024 0.00006 0.00030 0.46612 D153 -1.61512 0.00000 0.00023 0.00002 0.00025 -1.61486 D154 2.58213 0.00001 0.00022 0.00004 0.00026 2.58238 D155 -2.38067 0.00000 0.00025 0.00000 0.00025 -2.38043 D156 1.82158 0.00000 0.00024 -0.00004 0.00020 1.82177 D157 -0.26437 0.00000 0.00023 -0.00003 0.00020 -0.26417 D158 0.11134 -0.00001 -0.00026 -0.00007 -0.00033 0.11100 D159 2.21838 0.00000 -0.00023 -0.00005 -0.00029 2.21809 D160 -1.95693 0.00000 -0.00025 -0.00003 -0.00028 -1.95721 D161 2.17538 0.00000 -0.00024 -0.00003 -0.00027 2.17511 D162 -2.00076 0.00000 -0.00021 -0.00001 -0.00023 -2.00099 D163 0.10712 0.00000 -0.00023 0.00001 -0.00023 0.10689 D164 -2.01217 0.00000 -0.00024 -0.00003 -0.00027 -2.01244 D165 0.09487 0.00000 -0.00021 -0.00001 -0.00022 0.09465 D166 2.20275 0.00000 -0.00023 0.00001 -0.00022 2.20253 D167 -0.42225 0.00000 -0.00011 0.00000 -0.00011 -0.42236 D168 1.69005 0.00000 -0.00011 0.00000 -0.00011 1.68995 D169 -2.53325 0.00000 -0.00009 0.00000 -0.00009 -2.53334 D170 0.83774 0.00000 0.00004 0.00000 0.00004 0.83778 D171 2.88560 0.00000 -0.00001 0.00004 0.00003 2.88562 D172 -1.26765 0.00000 0.00001 0.00002 0.00003 -1.26762 D173 -1.26383 0.00000 0.00000 0.00003 0.00003 -1.26380 D174 0.78403 0.00000 -0.00005 0.00006 0.00002 0.78404 D175 2.91397 0.00000 -0.00003 0.00005 0.00002 2.91399 D176 2.90649 0.00000 0.00003 -0.00003 0.00000 2.90650 D177 -1.32883 0.00000 -0.00001 0.00000 -0.00001 -1.32884 D178 0.80111 0.00000 0.00000 -0.00001 -0.00001 0.80110 D179 -0.84100 0.00000 0.00006 -0.00002 0.00005 -0.84096 D180 -2.93709 0.00000 0.00009 -0.00004 0.00005 -2.93705 D181 1.27667 0.00000 0.00009 -0.00004 0.00005 1.27672 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-2.434079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2258 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5682 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5424 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0959 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5719 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5484 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0967 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5699 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5245 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,29) 1.097 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5323 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0953 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0953 -DE/DX = 0.0 ! ! R16 R(5,32) 1.089 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5495 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0948 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0911 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0958 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5255 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5465 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5916 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5433 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5267 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0929 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0964 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5413 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0932 -DE/DX = 0.0 ! ! R30 R(11,39) 1.098 -DE/DX = 0.0 ! ! R31 R(12,13) 1.572 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8937 -DE/DX = 0.0 ! ! R33 R(12,24) 1.8739 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5804 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0981 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5001 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0911 -DE/DX = 0.0 ! ! R38 R(14,41) 1.0935 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3403 -DE/DX = 0.0 ! ! R40 R(15,42) 1.0868 -DE/DX = 0.0 ! ! R41 R(16,17) 1.523 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5604 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0968 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0893 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0894 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0927 -DE/DX = 0.0 ! ! R47 R(20,47) 1.0946 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0943 -DE/DX = 0.0 ! ! R49 R(20,49) 1.0851 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8425 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5227 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0932 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0944 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8278 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0932 -DE/DX = 0.0 ! ! A1 A(3,2,8) 117.1635 -DE/DX = 0.0 ! ! A2 A(3,2,25) 109.9184 -DE/DX = 0.0 ! ! A3 A(3,2,26) 106.3073 -DE/DX = 0.0 ! ! A4 A(8,2,25) 111.8149 -DE/DX = 0.0 ! ! A5 A(8,2,26) 103.8293 -DE/DX = 0.0 ! ! A6 A(25,2,26) 106.9974 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.7452 -DE/DX = 0.0 ! ! A8 A(2,3,18) 111.6461 -DE/DX = 0.0 ! ! A9 A(2,3,27) 106.6858 -DE/DX = 0.0 ! ! A10 A(7,3,18) 102.4164 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.2936 -DE/DX = 0.0 ! ! A12 A(18,3,27) 112.1686 -DE/DX = 0.0 ! ! A13 A(9,4,10) 115.8965 -DE/DX = 0.0 ! ! A14 A(9,4,28) 107.0356 -DE/DX = 0.0 ! ! A15 A(9,4,29) 108.2755 -DE/DX = 0.0 ! ! A16 A(10,4,28) 108.1036 -DE/DX = 0.0 ! ! A17 A(10,4,29) 111.046 -DE/DX = 0.0 ! ! A18 A(28,4,29) 105.9596 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.6204 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.7787 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.6472 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.4946 -DE/DX = 0.0 ! ! A23 A(30,5,32) 107.5409 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.5244 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.6271 -DE/DX = 0.0 ! ! A26 A(7,6,34) 113.6316 -DE/DX = 0.0 ! ! A27 A(7,6,35) 110.3408 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.3756 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.8494 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.8147 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.4467 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.6041 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.8135 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.591 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.8283 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.4187 -DE/DX = 0.0 ! ! A37 A(1,8,2) 117.8016 -DE/DX = 0.0 ! ! A38 A(1,8,9) 117.3891 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.2876 -DE/DX = 0.0 ! ! A40 A(4,9,8) 104.9859 -DE/DX = 0.0 ! ! A41 A(4,9,13) 111.4064 -DE/DX = 0.0 ! ! A42 A(4,9,20) 104.3733 -DE/DX = 0.0 ! ! A43 A(8,9,13) 112.731 -DE/DX = 0.0 ! ! A44 A(8,9,20) 114.1017 -DE/DX = 0.0 ! ! A45 A(13,9,20) 108.892 -DE/DX = 0.0 ! ! A46 A(4,10,11) 108.912 -DE/DX = 0.0 ! ! A47 A(4,10,36) 110.9367 -DE/DX = 0.0 ! ! A48 A(4,10,37) 109.3364 -DE/DX = 0.0 ! ! A49 A(11,10,36) 110.6694 -DE/DX = 0.0 ! ! A50 A(11,10,37) 109.5424 -DE/DX = 0.0 ! ! A51 A(36,10,37) 107.4179 -DE/DX = 0.0 ! ! A52 A(10,11,12) 112.3419 -DE/DX = 0.0 ! ! A53 A(10,11,38) 111.4363 -DE/DX = 0.0 ! ! A54 A(10,11,39) 108.7217 -DE/DX = 0.0 ! ! A55 A(12,11,38) 109.2369 -DE/DX = 0.0 ! ! A56 A(12,11,39) 107.8468 -DE/DX = 0.0 ! ! A57 A(38,11,39) 107.0526 -DE/DX = 0.0 ! ! A58 A(11,12,13) 111.697 -DE/DX = 0.0 ! ! A59 A(11,12,21) 108.7084 -DE/DX = 0.0 ! ! A60 A(11,12,24) 108.2038 -DE/DX = 0.0 ! ! A61 A(13,12,21) 114.8921 -DE/DX = 0.0 ! ! A62 A(13,12,24) 106.6958 -DE/DX = 0.0 ! ! A63 A(21,12,24) 106.2982 -DE/DX = 0.0 ! ! A64 A(9,13,12) 116.5006 -DE/DX = 0.0 ! ! A65 A(9,13,14) 116.5382 -DE/DX = 0.0 ! ! A66 A(9,13,19) 101.8459 -DE/DX = 0.0 ! ! A67 A(12,13,14) 110.3534 -DE/DX = 0.0 ! ! A68 A(12,13,19) 102.7294 -DE/DX = 0.0 ! ! A69 A(14,13,19) 107.0044 -DE/DX = 0.0 ! ! A70 A(13,14,15) 115.2511 -DE/DX = 0.0 ! ! A71 A(13,14,40) 107.435 -DE/DX = 0.0 ! ! A72 A(13,14,41) 107.358 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.6895 -DE/DX = 0.0 ! ! A74 A(15,14,41) 110.216 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.4941 -DE/DX = 0.0 ! ! A76 A(14,15,16) 125.8399 -DE/DX = 0.0 ! ! A77 A(14,15,42) 115.9738 -DE/DX = 0.0 ! ! A78 A(16,15,42) 117.8256 -DE/DX = 0.0 ! ! A79 A(7,16,15) 123.918 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.6197 -DE/DX = 0.0 ! ! A81 A(15,16,17) 127.1508 -DE/DX = 0.0 ! ! A82 A(16,17,18) 103.837 -DE/DX = 0.0 ! ! A83 A(16,17,43) 109.9444 -DE/DX = 0.0 ! ! A84 A(16,17,44) 112.5518 -DE/DX = 0.0 ! ! A85 A(18,17,43) 111.3529 -DE/DX = 0.0 ! ! A86 A(18,17,44) 111.9348 -DE/DX = 0.0 ! ! A87 A(43,17,44) 107.2703 -DE/DX = 0.0 ! ! A88 A(3,18,17) 103.7446 -DE/DX = 0.0 ! ! A89 A(3,18,45) 111.9291 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.0995 -DE/DX = 0.0 ! ! A91 A(17,18,45) 111.672 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.5805 -DE/DX = 0.0 ! ! A93 A(45,18,46) 107.837 -DE/DX = 0.0 ! ! A94 A(9,20,47) 110.7279 -DE/DX = 0.0 ! ! A95 A(9,20,48) 109.5098 -DE/DX = 0.0 ! ! A96 A(9,20,49) 113.3856 -DE/DX = 0.0 ! ! A97 A(47,20,48) 107.171 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.1934 -DE/DX = 0.0 ! ! A99 A(48,20,49) 107.6204 -DE/DX = 0.0 ! ! A100 A(12,21,22) 98.2871 -DE/DX = 0.0 ! ! A101 A(21,22,23) 109.3218 -DE/DX = 0.0 ! ! A102 A(21,22,50) 109.4065 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.4191 -DE/DX = 0.0 ! ! A104 A(23,22,50) 110.4154 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.3479 -DE/DX = 0.0 ! ! A106 A(50,22,51) 108.8652 -DE/DX = 0.0 ! ! A107 A(22,23,24) 106.782 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.7682 -DE/DX = 0.0 ! ! A109 A(22,23,53) 111.4814 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.5291 -DE/DX = 0.0 ! ! A111 A(24,23,53) 110.3756 -DE/DX = 0.0 ! ! A112 A(52,23,53) 108.8208 -DE/DX = 0.0 ! ! A113 A(12,24,23) 95.6297 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 76.7915 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -38.5052 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) -161.3771 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -52.2725 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) -167.5691 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 69.559 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) -167.7383 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 76.965 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -45.9069 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 67.1488 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) -121.3715 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) -164.6926 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) 6.7871 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) -49.6804 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) 121.7993 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 52.5363 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 172.9343 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -70.4619 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 173.1663 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -66.4358 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 50.168 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -67.2725 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 53.1255 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 169.7293 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 86.2451 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -34.3058 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -154.2356 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -35.8259 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -156.3769 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 83.6934 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -154.0676 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 85.3815 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -34.5483 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -78.4951 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) 43.8209 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 161.1741 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) 160.8388 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) -76.8453 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) 40.508 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) 47.0076 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) 169.3236 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -73.3232 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) -57.1036 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) 64.9408 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) -176.7704 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) 62.9856 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) -174.97 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) -56.6812 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) 178.8186 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) -59.137 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) 59.1518 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -175.6609 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 61.737 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -64.8916 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 65.8729 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -56.7293 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 176.6421 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -54.5768 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -177.1789 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 56.1925 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) -179.8142 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -54.8303 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 74.3928 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 60.0458 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -174.9702 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -45.7471 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -61.1764 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 63.8075 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -166.9694 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 116.3952 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -47.3838 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -4.7799 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -168.5589 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -128.4762 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 67.7448 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) 64.4571 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) -56.9956 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) 178.1148 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -107.0548 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) 131.4925 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 6.6029 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) -35.757 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -168.8687 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 75.1072 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) 81.9769 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) -51.1347 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -167.1589 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -150.3376 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 76.5507 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) -39.4734 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 53.3834 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -64.5836 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) 175.2105 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -60.6374 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -178.6045 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 61.1896 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) 172.4565 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 54.4894 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -65.7165 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) 62.2465 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) -174.7936 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) -57.0377 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) -59.9596 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) 63.0002 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) -179.2439 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) -178.2147 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) -55.2548 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) 62.5011 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) -55.1841 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 72.624 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -172.335 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) -179.3722 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) -51.5642 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) 63.4769 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) 64.6103 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) -167.5817 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) -52.5406 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) 41.9953 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 177.8406 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -68.3571 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -82.4201 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) 53.4252 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 167.2275 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 160.0528 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -64.1019 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) 49.7003 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 108.7821 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -125.2429 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) -7.4909 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -86.551 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 153.1216 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 30.0606 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -15.065 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) 107.522 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) -138.2762 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -150.8921 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) -28.3051 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) 85.8967 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 98.0559 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -139.357 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -25.1552 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 96.3291 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -76.5904 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -25.0454 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 162.0351 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -141.9893 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 45.0912 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -154.9943 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 5.3826 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 17.8075 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 178.1844 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 26.6895 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -92.5393 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 147.9449 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -136.4026 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 104.3686 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -15.1472 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) 6.379 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 127.1036 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -112.1236 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 124.6401 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -114.6354 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) 6.1375 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -115.2889 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) 5.4357 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 126.2085 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) -24.1933 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) 96.8328 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) -145.1443 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) 47.9988 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) 165.3325 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) -72.6309 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) -72.4123 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) 44.9214 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) 166.958 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) 166.5299 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) -76.1365 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) 45.9002 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) -48.186 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) -168.2831 -DE/DX = 0.0 ! ! D181 D(53,23,24,12) 73.148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.336501 0.511146 -1.777150 2 6 0 -2.426031 1.316421 -0.982937 3 6 0 -3.356035 0.053730 -0.983429 4 6 0 0.818000 2.785093 -0.402514 5 6 0 -4.052579 0.427083 1.504093 6 6 0 -4.639608 -1.696501 0.385934 7 6 0 -3.577085 -0.570134 0.442359 8 6 0 -0.908704 1.073349 -0.850221 9 6 0 -0.029049 1.654021 0.281481 10 6 0 2.016729 2.317190 -1.219997 11 6 0 2.935872 1.491982 -0.322699 12 6 0 2.246680 0.220941 0.211252 13 6 0 0.905126 0.557490 0.958437 14 6 0 0.198214 -0.770132 1.443713 15 6 0 -1.297650 -0.702405 1.534063 16 6 0 -2.160033 -1.114167 0.594364 17 6 0 -1.828778 -1.835868 -0.705189 18 6 0 -2.722349 -1.122055 -1.766712 19 1 0 1.254069 1.082618 1.857518 20 6 0 -0.823034 2.384300 1.385162 21 16 0 2.078433 -1.020804 -1.208506 22 6 0 3.336158 -2.242761 -0.643016 23 6 0 4.343710 -1.546638 0.261815 24 16 0 3.381101 -0.573850 1.473386 25 1 0 -2.785153 2.041553 -0.253640 26 1 0 -2.532042 1.777070 -1.971695 27 1 0 -4.314424 0.368703 -1.413545 28 1 0 1.185638 3.439945 0.397708 29 1 0 0.143075 3.400718 -1.009886 30 1 0 -4.112253 -0.054247 2.486117 31 1 0 -5.056075 0.786469 1.252028 32 1 0 -3.407696 1.298822 1.604504 33 1 0 -4.783261 -2.116992 1.386509 34 1 0 -4.369760 -2.519487 -0.277718 35 1 0 -5.602102 -1.295657 0.048686 36 1 0 1.695011 1.731925 -2.085045 37 1 0 2.561054 3.190337 -1.598571 38 1 0 3.855586 1.211532 -0.842912 39 1 0 3.228158 2.104253 0.540648 40 1 0 0.489313 -1.565643 0.756073 41 1 0 0.624178 -1.029607 2.416809 42 1 0 -1.699053 -0.172223 2.393660 43 1 0 -2.083948 -2.899005 -0.618261 44 1 0 -0.770806 -1.776824 -0.957907 45 1 0 -2.137130 -0.775523 -2.617664 46 1 0 -3.503774 -1.785261 -2.145699 47 1 0 -1.374652 3.232951 0.968515 48 1 0 -0.129048 2.784653 2.130548 49 1 0 -1.528470 1.743496 1.903918 50 1 0 2.838250 -3.054393 -0.105890 51 1 0 3.818909 -2.652881 -1.535472 52 1 0 4.949305 -2.264544 0.822387 53 1 0 5.009249 -0.893097 -0.308377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297308 0.1744492 0.1603969 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87337 -88.86709 -19.13301 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22121 -10.21513 -10.20943 -10.20878 -10.19584 Alpha occ. eigenvalues -- -10.19300 -10.18720 -10.18506 -10.18352 -10.18229 Alpha occ. eigenvalues -- -10.17883 -10.17453 -10.17448 -10.17441 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16992 -7.93471 -7.92690 Alpha occ. eigenvalues -- -5.89974 -5.89640 -5.89214 -5.88922 -5.88855 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85563 -0.82406 Alpha occ. eigenvalues -- -0.78434 -0.77704 -0.75654 -0.75082 -0.72644 Alpha occ. eigenvalues -- -0.72440 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47300 -0.47015 -0.46867 -0.45668 -0.45109 Alpha occ. eigenvalues -- -0.44719 -0.43645 -0.43228 -0.42731 -0.41531 Alpha occ. eigenvalues -- -0.41246 -0.40583 -0.39957 -0.38993 -0.38834 Alpha occ. eigenvalues -- -0.38520 -0.38094 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36124 -0.35381 -0.35328 -0.35226 -0.34572 Alpha occ. eigenvalues -- -0.33905 -0.33345 -0.32825 -0.32604 -0.32005 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30257 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23608 -0.23337 -0.22317 -0.21919 Alpha virt. eigenvalues -- -0.01733 0.00498 0.02096 0.04201 0.07089 Alpha virt. eigenvalues -- 0.07990 0.08196 0.09507 0.10272 0.10879 Alpha virt. eigenvalues -- 0.11743 0.11935 0.12422 0.12706 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14076 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16565 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18056 0.18526 0.18912 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20480 0.20815 0.21448 0.21721 Alpha virt. eigenvalues -- 0.22367 0.22677 0.22845 0.23227 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24734 0.25209 0.26210 Alpha virt. eigenvalues -- 0.26661 0.27623 0.28120 0.28756 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31607 0.32815 0.33488 0.34645 Alpha virt. eigenvalues -- 0.35525 0.36798 0.38107 0.38828 0.40316 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43086 0.45732 0.46652 Alpha virt. eigenvalues -- 0.47205 0.48472 0.50452 0.51003 0.51719 Alpha virt. eigenvalues -- 0.51788 0.52498 0.53649 0.54484 0.55135 Alpha virt. eigenvalues -- 0.56127 0.56587 0.56868 0.57989 0.58138 Alpha virt. eigenvalues -- 0.58726 0.59718 0.59958 0.60768 0.61055 Alpha virt. eigenvalues -- 0.62599 0.63028 0.64021 0.64532 0.64879 Alpha virt. eigenvalues -- 0.65461 0.66103 0.66982 0.67366 0.68129 Alpha virt. eigenvalues -- 0.68493 0.69868 0.70245 0.71129 0.72661 Alpha virt. eigenvalues -- 0.72945 0.73254 0.74420 0.74885 0.75110 Alpha virt. eigenvalues -- 0.76803 0.77644 0.78740 0.79756 0.80774 Alpha virt. eigenvalues -- 0.81341 0.81912 0.82666 0.82817 0.83330 Alpha virt. eigenvalues -- 0.83741 0.84497 0.84938 0.85497 0.85943 Alpha virt. eigenvalues -- 0.86251 0.86776 0.86965 0.87330 0.88041 Alpha virt. eigenvalues -- 0.88329 0.88992 0.89182 0.89624 0.90487 Alpha virt. eigenvalues -- 0.90515 0.90826 0.91331 0.91900 0.92729 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93535 0.94338 0.95056 Alpha virt. eigenvalues -- 0.95437 0.96067 0.96657 0.97309 0.97773 Alpha virt. eigenvalues -- 0.98261 0.98745 0.99742 1.00094 1.00999 Alpha virt. eigenvalues -- 1.01723 1.02536 1.03049 1.04100 1.06070 Alpha virt. eigenvalues -- 1.07048 1.07974 1.08578 1.09310 1.10870 Alpha virt. eigenvalues -- 1.11845 1.12558 1.13428 1.14798 1.17108 Alpha virt. eigenvalues -- 1.17756 1.19815 1.20271 1.23776 1.25049 Alpha virt. eigenvalues -- 1.27955 1.28871 1.29408 1.31082 1.32167 Alpha virt. eigenvalues -- 1.35359 1.36671 1.39004 1.41179 1.42228 Alpha virt. eigenvalues -- 1.43218 1.43438 1.44835 1.45855 1.48544 Alpha virt. eigenvalues -- 1.49213 1.50400 1.50961 1.51788 1.54235 Alpha virt. eigenvalues -- 1.56171 1.56769 1.57590 1.59663 1.61219 Alpha virt. eigenvalues -- 1.62660 1.63759 1.65326 1.66679 1.67469 Alpha virt. eigenvalues -- 1.69493 1.70499 1.71528 1.72386 1.73021 Alpha virt. eigenvalues -- 1.74172 1.74691 1.76344 1.76679 1.77919 Alpha virt. eigenvalues -- 1.79045 1.80055 1.80719 1.81524 1.82437 Alpha virt. eigenvalues -- 1.82916 1.84597 1.85232 1.85738 1.86503 Alpha virt. eigenvalues -- 1.87318 1.87716 1.89275 1.89314 1.90402 Alpha virt. eigenvalues -- 1.90762 1.91294 1.92325 1.93707 1.95116 Alpha virt. eigenvalues -- 1.95661 1.96207 1.96407 1.97293 1.98439 Alpha virt. eigenvalues -- 1.99469 2.00145 2.01284 2.02146 2.02917 Alpha virt. eigenvalues -- 2.04415 2.05225 2.05692 2.05911 2.06449 Alpha virt. eigenvalues -- 2.06802 2.06994 2.08045 2.09042 2.09681 Alpha virt. eigenvalues -- 2.10998 2.11988 2.12340 2.12971 2.13841 Alpha virt. eigenvalues -- 2.14097 2.14975 2.15232 2.15531 2.15922 Alpha virt. eigenvalues -- 2.17907 2.18214 2.19337 2.19632 2.20499 Alpha virt. eigenvalues -- 2.21389 2.22629 2.23278 2.24678 2.25873 Alpha virt. eigenvalues -- 2.26601 2.27968 2.28003 2.30318 2.31197 Alpha virt. eigenvalues -- 2.31738 2.31776 2.32292 2.33795 2.34476 Alpha virt. eigenvalues -- 2.36401 2.37156 2.38423 2.39363 2.39738 Alpha virt. eigenvalues -- 2.40622 2.40709 2.42675 2.43502 2.45186 Alpha virt. eigenvalues -- 2.45729 2.45941 2.47323 2.48328 2.49211 Alpha virt. eigenvalues -- 2.49518 2.49826 2.51132 2.51613 2.53568 Alpha virt. eigenvalues -- 2.54039 2.55390 2.56224 2.58705 2.59551 Alpha virt. eigenvalues -- 2.59982 2.61556 2.61784 2.62225 2.63902 Alpha virt. eigenvalues -- 2.65284 2.65417 2.66944 2.66994 2.67816 Alpha virt. eigenvalues -- 2.69271 2.69443 2.70207 2.71559 2.72278 Alpha virt. eigenvalues -- 2.73401 2.74156 2.74568 2.76099 2.76570 Alpha virt. eigenvalues -- 2.77249 2.78332 2.80074 2.80529 2.80948 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83404 2.84247 2.85215 Alpha virt. eigenvalues -- 2.86430 2.86622 2.88391 2.88763 2.89384 Alpha virt. eigenvalues -- 2.89862 2.90979 2.91615 2.93320 2.94260 Alpha virt. eigenvalues -- 2.95829 2.97855 2.98562 2.99796 3.02403 Alpha virt. eigenvalues -- 3.03449 3.05960 3.09341 3.12144 3.13923 Alpha virt. eigenvalues -- 3.21108 3.22940 3.24881 3.26538 3.26693 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33411 3.35223 Alpha virt. eigenvalues -- 3.36368 3.38248 3.40055 3.43825 3.44266 Alpha virt. eigenvalues -- 3.44457 3.45254 3.45916 3.46701 3.47134 Alpha virt. eigenvalues -- 3.48060 3.49120 3.49740 3.50845 3.51970 Alpha virt. eigenvalues -- 3.52589 3.54593 3.55774 3.58025 3.59024 Alpha virt. eigenvalues -- 3.93286 4.00934 4.13836 4.25094 4.26785 Alpha virt. eigenvalues -- 4.36603 4.37611 4.42445 4.43695 4.49172 Alpha virt. eigenvalues -- 4.50680 4.57041 4.58627 4.62441 4.64138 Alpha virt. eigenvalues -- 4.66700 4.67398 4.76626 4.78365 4.85208 Alpha virt. eigenvalues -- 4.87950 4.88692 4.96190 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.484971 2 C -0.235041 3 C -0.067885 4 C -0.182484 5 C -0.330689 6 C -0.314758 7 C 0.016036 8 C 0.441540 9 C -0.029366 10 C -0.186498 11 C -0.148411 12 C -0.283409 13 C -0.037229 14 C -0.208050 15 C -0.176421 16 C 0.117340 17 C -0.243500 18 C -0.195502 19 H 0.114672 20 C -0.329855 21 S 0.098968 22 C -0.344080 23 C -0.330097 24 S 0.068702 25 H 0.106148 26 H 0.127162 27 H 0.086599 28 H 0.100817 29 H 0.099509 30 H 0.106590 31 H 0.101746 32 H 0.103021 33 H 0.104274 34 H 0.107436 35 H 0.101819 36 H 0.125118 37 H 0.095521 38 H 0.105267 39 H 0.105680 40 H 0.121812 41 H 0.109664 42 H 0.087463 43 H 0.102255 44 H 0.138211 45 H 0.111653 46 H 0.093731 47 H 0.107994 48 H 0.107940 49 H 0.110161 50 H 0.148403 51 H 0.148379 52 H 0.153835 53 H 0.152779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.484971 2 C -0.001731 3 C 0.018715 4 C 0.017842 5 C -0.019333 6 C -0.001229 7 C 0.016036 8 C 0.441540 9 C -0.029366 10 C 0.034141 11 C 0.062537 12 C -0.283409 13 C 0.077442 14 C 0.023425 15 C -0.088957 16 C 0.117340 17 C -0.003034 18 C 0.009881 20 C -0.003759 21 S 0.098968 22 C -0.047298 23 C -0.023483 24 S 0.068702 Electronic spatial extent (au): = 7664.9247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6615 Y= 1.2596 Z= 1.2752 Tot= 1.9106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7939 YY= -145.7162 ZZ= -162.8032 XY= -7.0632 XZ= -2.0630 YZ= 1.4358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9772 YY= 4.0549 ZZ= -13.0321 XY= -7.0632 XZ= -2.0630 YZ= 1.4358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8235 YYY= -1.1522 ZZZ= 2.1348 XYY= 22.8124 XXY= -28.8054 XXZ= -25.6002 XZZ= -11.9723 YZZ= 4.4429 YYZ= -10.4601 XYZ= 2.0341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.8923 YYYY= -2154.8764 ZZZZ= -1461.1886 XXXY= -186.0860 XXXZ= -43.1783 YYYX= -56.2187 YYYZ= 3.2808 ZZZX= -9.6358 ZZZY= 3.0569 XXYY= -1413.3839 XXZZ= -1413.8813 YYZZ= -601.9935 XXYZ= -6.7707 YYXZ= 5.7046 ZZXY= -8.6619 N-N= 2.569996602805D+03 E-N=-9.015564238397D+03 KE= 1.640898909259D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\16- Nov-2013\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Fre q NMR EmpiricalDispersion=GD3\\Title\\0,1\O,2.2392167193,1.0830792957, 2.9341498722\C,2.8473253543,2.3920152694,1.0467529572\C,3.689521433,3. 5716241674,1.6455206661\C,1.9524707912,-1.1032381532,1.0550211148\C,5. 6728579535,3.1364932927,0.0055911177\C,5.9878780242,4.6831668812,1.906 3960076\C,5.2403847992,3.4046494223,1.4508859132\C,2.8097992636,1.0753 498937,1.8492253341\C,3.2749380737,-0.2933888592,1.2997485444\C,1.3077 899788,-1.7154677644,2.2934574435\C,2.3213554658,-2.6286791921,2.97877 8812\C,3.5656594041,-1.8610249392,3.4666794487\C,4.2483153576,-1.05892 11578,2.2996620525\C,5.4857906247,-0.2410774273,2.8451748387\C,5.79716 343,1.022325625,2.0987038667\C,5.3974905593,2.2549239947,2.4411199069\ C,4.647983999,2.6614081315,3.703035247\C,3.5534363779,3.6460962185,3.1 861363014\H,4.6476483486,-1.8564927362,1.659130066\C,3.9424282814,-0.2 207840465,-0.08986202\S,3.085107585,-0.8207380801,4.9742678996\C,3.974 227279,-1.7930999875,6.2622159009\C,4.1670560485,-3.2215243752,5.77141 11634\S,4.8251921235,-3.1105741859,4.0698279903\H,3.128917658,2.224973 3752,0.0077811094\H,1.8041937731,2.7280998504,1.0459038209\H,3.3410621 852,4.4882567312,1.1545232492\H,2.1975741526,-1.9168935533,0.360591619 3\H,1.2456158043,-0.4549336343,0.5225970815\H,6.7516668265,2.954732768 7,-0.0468099945\H,5.4560668977,4.0127451093,-0.6147975041\H,5.17358907 37,2.281739857,-0.4482935602\H,7.0649045634,4.550940486,1.761035554\H, 5.8289606622,4.9319014557,2.9568404987\H,5.6711310935,5.5437275822,1.3 06468929\H,0.9636619053,-0.9375728248,2.9796075984\H,0.4303541947,-2.3 007574119,1.9942334196\H,1.8732691163,-3.1613466405,3.8217688539\H,2.6 550517772,-3.3877310634,2.2589437735\H,5.2885338167,-0.0098175761,3.89 3045852\H,6.3504068287,-0.9103785171,2.8323934289\H,6.2980295298,0.898 860671,1.1421401531\H,5.3329744271,3.1568042443,4.4018196496\H,4.21475 36443,1.8087836121,4.2245733515\H,2.55891928,3.3540489744,3.5212905797 \H,3.7362946815,4.6669621057,3.5303638688\H,3.2464709803,0.1801996061, -0.8334623928\H,4.2183458469,-1.2283038254,-0.4158539115\H,4.841238287 3,0.3869155274,-0.1046950183\H,4.9414125511,-1.3262695044,6.4666271616 \H,3.3673850188,-1.763105983,7.1724723786\H,4.9024017882,-3.7618594388 ,6.3744703988\H,3.2262363604,-3.7782632711,5.7800896065\\Version=ES64L -G09RevD.01\State=1-A\HF=-1651.8843432\RMSD=4.610e-09\RMSF=5.147e-06\D ipole=0.1978441,-0.1023533,-0.7179128\Quadrupole=-7.0349101,0.5979508, 6.4369593,2.7969588,3.4120433,-6.3023176\PG=C01 [X(C20H30O1S2)]\\@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 7 hours 19 minutes 56.1 seconds. File lengths (MBytes): RWF= 246 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 07:58:29 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.2392167193,1.0830792957,2.9341498722 C,0,2.8473253543,2.3920152694,1.0467529572 C,0,3.689521433,3.5716241674,1.6455206661 C,0,1.9524707912,-1.1032381532,1.0550211148 C,0,5.6728579535,3.1364932927,0.0055911177 C,0,5.9878780242,4.6831668812,1.9063960076 C,0,5.2403847992,3.4046494223,1.4508859132 C,0,2.8097992636,1.0753498937,1.8492253341 C,0,3.2749380737,-0.2933888592,1.2997485444 C,0,1.3077899788,-1.7154677644,2.2934574435 C,0,2.3213554658,-2.6286791921,2.978778812 C,0,3.5656594041,-1.8610249392,3.4666794487 C,0,4.2483153576,-1.0589211578,2.2996620525 C,0,5.4857906247,-0.2410774273,2.8451748387 C,0,5.79716343,1.022325625,2.0987038667 C,0,5.3974905593,2.2549239947,2.4411199069 C,0,4.647983999,2.6614081315,3.703035247 C,0,3.5534363779,3.6460962185,3.1861363014 H,0,4.6476483486,-1.8564927362,1.659130066 C,0,3.9424282814,-0.2207840465,-0.08986202 S,0,3.085107585,-0.8207380801,4.9742678996 C,0,3.974227279,-1.7930999875,6.2622159009 C,0,4.1670560485,-3.2215243752,5.7714111634 S,0,4.8251921235,-3.1105741859,4.0698279903 H,0,3.128917658,2.2249733752,0.0077811094 H,0,1.8041937731,2.7280998504,1.0459038209 H,0,3.3410621852,4.4882567312,1.1545232492 H,0,2.1975741526,-1.9168935533,0.3605916193 H,0,1.2456158043,-0.4549336343,0.5225970815 H,0,6.7516668265,2.9547327687,-0.0468099945 H,0,5.4560668977,4.0127451093,-0.6147975041 H,0,5.1735890737,2.281739857,-0.4482935602 H,0,7.0649045634,4.550940486,1.761035554 H,0,5.8289606622,4.9319014557,2.9568404987 H,0,5.6711310935,5.5437275822,1.306468929 H,0,0.9636619053,-0.9375728248,2.9796075984 H,0,0.4303541947,-2.3007574119,1.9942334196 H,0,1.8732691163,-3.1613466405,3.8217688539 H,0,2.6550517772,-3.3877310634,2.2589437735 H,0,5.2885338167,-0.0098175761,3.893045852 H,0,6.3504068287,-0.9103785171,2.8323934289 H,0,6.2980295298,0.898860671,1.1421401531 H,0,5.3329744271,3.1568042443,4.4018196496 H,0,4.2147536443,1.8087836121,4.2245733515 H,0,2.55891928,3.3540489744,3.5212905797 H,0,3.7362946815,4.6669621057,3.5303638688 H,0,3.2464709803,0.1801996061,-0.8334623928 H,0,4.2183458469,-1.2283038254,-0.4158539115 H,0,4.8412382873,0.3869155274,-0.1046950183 H,0,4.9414125511,-1.3262695044,6.4666271616 H,0,3.3673850188,-1.763105983,7.1724723786 H,0,4.9024017882,-3.7618594388,6.3744703988 H,0,3.2262363604,-3.7782632711,5.7800896065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2258 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5682 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5424 calculate D2E/DX2 analytically ! ! R4 R(2,25) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,26) 1.0959 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5719 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.5484 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0967 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5699 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.097 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5323 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(5,31) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(5,32) 1.089 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5495 calculate D2E/DX2 analytically ! ! R18 R(6,33) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(6,34) 1.0911 calculate D2E/DX2 analytically ! ! R20 R(6,35) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.5255 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.5465 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.5916 calculate D2E/DX2 analytically ! ! R24 R(9,20) 1.5433 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5267 calculate D2E/DX2 analytically ! ! R26 R(10,36) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(10,37) 1.0964 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5413 calculate D2E/DX2 analytically ! ! R29 R(11,38) 1.0932 calculate D2E/DX2 analytically ! ! R30 R(11,39) 1.098 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.572 calculate D2E/DX2 analytically ! ! R32 R(12,21) 1.8937 calculate D2E/DX2 analytically ! ! R33 R(12,24) 1.8739 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5804 calculate D2E/DX2 analytically ! ! R35 R(13,19) 1.0981 calculate D2E/DX2 analytically ! ! R36 R(14,15) 1.5001 calculate D2E/DX2 analytically ! ! R37 R(14,40) 1.0911 calculate D2E/DX2 analytically ! ! R38 R(14,41) 1.0935 calculate D2E/DX2 analytically ! ! R39 R(15,16) 1.3403 calculate D2E/DX2 analytically ! ! R40 R(15,42) 1.0868 calculate D2E/DX2 analytically ! ! R41 R(16,17) 1.523 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.5604 calculate D2E/DX2 analytically ! ! R43 R(17,43) 1.0968 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.0893 calculate D2E/DX2 analytically ! ! R45 R(18,45) 1.0894 calculate D2E/DX2 analytically ! ! R46 R(18,46) 1.0927 calculate D2E/DX2 analytically ! ! R47 R(20,47) 1.0946 calculate D2E/DX2 analytically ! ! R48 R(20,48) 1.0943 calculate D2E/DX2 analytically ! ! R49 R(20,49) 1.0851 calculate D2E/DX2 analytically ! ! R50 R(21,22) 1.8425 calculate D2E/DX2 analytically ! ! R51 R(22,23) 1.5227 calculate D2E/DX2 analytically ! ! R52 R(22,50) 1.0932 calculate D2E/DX2 analytically ! ! R53 R(22,51) 1.0944 calculate D2E/DX2 analytically ! ! R54 R(23,24) 1.8278 calculate D2E/DX2 analytically ! ! R55 R(23,52) 1.0938 calculate D2E/DX2 analytically ! ! R56 R(23,53) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(3,2,8) 117.1635 calculate D2E/DX2 analytically ! ! A2 A(3,2,25) 109.9184 calculate D2E/DX2 analytically ! ! A3 A(3,2,26) 106.3073 calculate D2E/DX2 analytically ! ! A4 A(8,2,25) 111.8149 calculate D2E/DX2 analytically ! ! A5 A(8,2,26) 103.8293 calculate D2E/DX2 analytically ! ! A6 A(25,2,26) 106.9974 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 113.7452 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 111.6461 calculate D2E/DX2 analytically ! ! A9 A(2,3,27) 106.6858 calculate D2E/DX2 analytically ! ! A10 A(7,3,18) 102.4164 calculate D2E/DX2 analytically ! ! A11 A(7,3,27) 110.2936 calculate D2E/DX2 analytically ! ! A12 A(18,3,27) 112.1686 calculate D2E/DX2 analytically ! ! A13 A(9,4,10) 115.8965 calculate D2E/DX2 analytically ! ! A14 A(9,4,28) 107.0356 calculate D2E/DX2 analytically ! ! A15 A(9,4,29) 108.2755 calculate D2E/DX2 analytically ! ! A16 A(10,4,28) 108.1036 calculate D2E/DX2 analytically ! ! A17 A(10,4,29) 111.046 calculate D2E/DX2 analytically ! ! A18 A(28,4,29) 105.9596 calculate D2E/DX2 analytically ! ! A19 A(7,5,30) 110.6204 calculate D2E/DX2 analytically ! ! A20 A(7,5,31) 109.7787 calculate D2E/DX2 analytically ! ! A21 A(7,5,32) 113.6472 calculate D2E/DX2 analytically ! ! A22 A(30,5,31) 107.4946 calculate D2E/DX2 analytically ! ! A23 A(30,5,32) 107.5409 calculate D2E/DX2 analytically ! ! A24 A(31,5,32) 107.5244 calculate D2E/DX2 analytically ! ! A25 A(7,6,33) 109.6271 calculate D2E/DX2 analytically ! ! A26 A(7,6,34) 113.6316 calculate D2E/DX2 analytically ! ! A27 A(7,6,35) 110.3408 calculate D2E/DX2 analytically ! ! A28 A(33,6,34) 107.3756 calculate D2E/DX2 analytically ! ! A29 A(33,6,35) 107.8494 calculate D2E/DX2 analytically ! ! A30 A(34,6,35) 107.8147 calculate D2E/DX2 analytically ! ! A31 A(3,7,5) 114.4467 calculate D2E/DX2 analytically ! ! A32 A(3,7,6) 110.6041 calculate D2E/DX2 analytically ! ! A33 A(3,7,16) 95.8135 calculate D2E/DX2 analytically ! ! A34 A(5,7,6) 106.591 calculate D2E/DX2 analytically ! ! A35 A(5,7,16) 116.8283 calculate D2E/DX2 analytically ! ! A36 A(6,7,16) 112.4187 calculate D2E/DX2 analytically ! ! A37 A(1,8,2) 117.8016 calculate D2E/DX2 analytically ! ! A38 A(1,8,9) 117.3891 calculate D2E/DX2 analytically ! ! A39 A(2,8,9) 124.2876 calculate D2E/DX2 analytically ! ! A40 A(4,9,8) 104.9859 calculate D2E/DX2 analytically ! ! A41 A(4,9,13) 111.4064 calculate D2E/DX2 analytically ! ! A42 A(4,9,20) 104.3733 calculate D2E/DX2 analytically ! ! A43 A(8,9,13) 112.731 calculate D2E/DX2 analytically ! ! A44 A(8,9,20) 114.1017 calculate D2E/DX2 analytically ! ! A45 A(13,9,20) 108.892 calculate D2E/DX2 analytically ! ! A46 A(4,10,11) 108.912 calculate D2E/DX2 analytically ! ! A47 A(4,10,36) 110.9367 calculate D2E/DX2 analytically ! ! A48 A(4,10,37) 109.3364 calculate D2E/DX2 analytically ! ! A49 A(11,10,36) 110.6694 calculate D2E/DX2 analytically ! ! A50 A(11,10,37) 109.5424 calculate D2E/DX2 analytically ! ! A51 A(36,10,37) 107.4179 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 112.3419 calculate D2E/DX2 analytically ! ! A53 A(10,11,38) 111.4363 calculate D2E/DX2 analytically ! ! A54 A(10,11,39) 108.7217 calculate D2E/DX2 analytically ! ! A55 A(12,11,38) 109.2369 calculate D2E/DX2 analytically ! ! A56 A(12,11,39) 107.8468 calculate D2E/DX2 analytically ! ! A57 A(38,11,39) 107.0526 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 111.697 calculate D2E/DX2 analytically ! ! A59 A(11,12,21) 108.7084 calculate D2E/DX2 analytically ! ! A60 A(11,12,24) 108.2038 calculate D2E/DX2 analytically ! ! A61 A(13,12,21) 114.8921 calculate D2E/DX2 analytically ! ! A62 A(13,12,24) 106.6958 calculate D2E/DX2 analytically ! ! A63 A(21,12,24) 106.2982 calculate D2E/DX2 analytically ! ! A64 A(9,13,12) 116.5006 calculate D2E/DX2 analytically ! ! A65 A(9,13,14) 116.5382 calculate D2E/DX2 analytically ! ! A66 A(9,13,19) 101.8459 calculate D2E/DX2 analytically ! ! A67 A(12,13,14) 110.3534 calculate D2E/DX2 analytically ! ! A68 A(12,13,19) 102.7294 calculate D2E/DX2 analytically ! ! A69 A(14,13,19) 107.0044 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 115.2511 calculate D2E/DX2 analytically ! ! A71 A(13,14,40) 107.435 calculate D2E/DX2 analytically ! ! A72 A(13,14,41) 107.358 calculate D2E/DX2 analytically ! ! A73 A(15,14,40) 109.6895 calculate D2E/DX2 analytically ! ! A74 A(15,14,41) 110.216 calculate D2E/DX2 analytically ! ! A75 A(40,14,41) 106.4941 calculate D2E/DX2 analytically ! ! A76 A(14,15,16) 125.8399 calculate D2E/DX2 analytically ! ! A77 A(14,15,42) 115.9738 calculate D2E/DX2 analytically ! ! A78 A(16,15,42) 117.8256 calculate D2E/DX2 analytically ! ! A79 A(7,16,15) 123.918 calculate D2E/DX2 analytically ! ! A80 A(7,16,17) 106.6197 calculate D2E/DX2 analytically ! ! A81 A(15,16,17) 127.1508 calculate D2E/DX2 analytically ! ! A82 A(16,17,18) 103.837 calculate D2E/DX2 analytically ! ! A83 A(16,17,43) 109.9444 calculate D2E/DX2 analytically ! ! A84 A(16,17,44) 112.5518 calculate D2E/DX2 analytically ! ! A85 A(18,17,43) 111.3529 calculate D2E/DX2 analytically ! ! A86 A(18,17,44) 111.9348 calculate D2E/DX2 analytically ! ! A87 A(43,17,44) 107.2703 calculate D2E/DX2 analytically ! ! A88 A(3,18,17) 103.7446 calculate D2E/DX2 analytically ! ! A89 A(3,18,45) 111.9291 calculate D2E/DX2 analytically ! ! A90 A(3,18,46) 110.0995 calculate D2E/DX2 analytically ! ! A91 A(17,18,45) 111.672 calculate D2E/DX2 analytically ! ! A92 A(17,18,46) 111.5805 calculate D2E/DX2 analytically ! ! A93 A(45,18,46) 107.837 calculate D2E/DX2 analytically ! ! A94 A(9,20,47) 110.7279 calculate D2E/DX2 analytically ! ! A95 A(9,20,48) 109.5098 calculate D2E/DX2 analytically ! ! A96 A(9,20,49) 113.3856 calculate D2E/DX2 analytically ! ! A97 A(47,20,48) 107.171 calculate D2E/DX2 analytically ! ! A98 A(47,20,49) 108.1934 calculate D2E/DX2 analytically ! ! A99 A(48,20,49) 107.6204 calculate D2E/DX2 analytically ! ! A100 A(12,21,22) 98.2871 calculate D2E/DX2 analytically ! ! A101 A(21,22,23) 109.3218 calculate D2E/DX2 analytically ! ! A102 A(21,22,50) 109.4065 calculate D2E/DX2 analytically ! ! A103 A(21,22,51) 107.4191 calculate D2E/DX2 analytically ! ! A104 A(23,22,50) 110.4154 calculate D2E/DX2 analytically ! ! A105 A(23,22,51) 111.3479 calculate D2E/DX2 analytically ! ! A106 A(50,22,51) 108.8652 calculate D2E/DX2 analytically ! ! A107 A(22,23,24) 106.782 calculate D2E/DX2 analytically ! ! A108 A(22,23,52) 111.7682 calculate D2E/DX2 analytically ! ! A109 A(22,23,53) 111.4814 calculate D2E/DX2 analytically ! ! A110 A(24,23,52) 107.5291 calculate D2E/DX2 analytically ! ! A111 A(24,23,53) 110.3756 calculate D2E/DX2 analytically ! ! A112 A(52,23,53) 108.8208 calculate D2E/DX2 analytically ! ! A113 A(12,24,23) 95.6297 calculate D2E/DX2 analytically ! ! D1 D(8,2,3,7) 76.7915 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,18) -38.5052 calculate D2E/DX2 analytically ! ! D3 D(8,2,3,27) -161.3771 calculate D2E/DX2 analytically ! ! D4 D(25,2,3,7) -52.2725 calculate D2E/DX2 analytically ! ! D5 D(25,2,3,18) -167.5691 calculate D2E/DX2 analytically ! ! D6 D(25,2,3,27) 69.559 calculate D2E/DX2 analytically ! ! D7 D(26,2,3,7) -167.7383 calculate D2E/DX2 analytically ! ! D8 D(26,2,3,18) 76.965 calculate D2E/DX2 analytically ! ! D9 D(26,2,3,27) -45.9069 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) 67.1488 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,9) -121.3715 calculate D2E/DX2 analytically ! ! D12 D(25,2,8,1) -164.6926 calculate D2E/DX2 analytically ! ! D13 D(25,2,8,9) 6.7871 calculate D2E/DX2 analytically ! ! D14 D(26,2,8,1) -49.6804 calculate D2E/DX2 analytically ! ! D15 D(26,2,8,9) 121.7993 calculate D2E/DX2 analytically ! ! D16 D(2,3,7,5) 52.5363 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,6) 172.9343 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,16) -70.4619 calculate D2E/DX2 analytically ! ! D19 D(18,3,7,5) 173.1663 calculate D2E/DX2 analytically ! ! D20 D(18,3,7,6) -66.4358 calculate D2E/DX2 analytically ! ! D21 D(18,3,7,16) 50.168 calculate D2E/DX2 analytically ! ! D22 D(27,3,7,5) -67.2725 calculate D2E/DX2 analytically ! ! D23 D(27,3,7,6) 53.1255 calculate D2E/DX2 analytically ! ! D24 D(27,3,7,16) 169.7293 calculate D2E/DX2 analytically ! ! D25 D(2,3,18,17) 86.2451 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,45) -34.3058 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,46) -154.2356 calculate D2E/DX2 analytically ! ! D28 D(7,3,18,17) -35.8259 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,45) -156.3769 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,46) 83.6934 calculate D2E/DX2 analytically ! ! D31 D(27,3,18,17) -154.0676 calculate D2E/DX2 analytically ! ! D32 D(27,3,18,45) 85.3815 calculate D2E/DX2 analytically ! ! D33 D(27,3,18,46) -34.5483 calculate D2E/DX2 analytically ! ! D34 D(10,4,9,8) -78.4951 calculate D2E/DX2 analytically ! ! D35 D(10,4,9,13) 43.8209 calculate D2E/DX2 analytically ! ! D36 D(10,4,9,20) 161.1741 calculate D2E/DX2 analytically ! ! D37 D(28,4,9,8) 160.8388 calculate D2E/DX2 analytically ! ! D38 D(28,4,9,13) -76.8453 calculate D2E/DX2 analytically ! ! D39 D(28,4,9,20) 40.508 calculate D2E/DX2 analytically ! ! D40 D(29,4,9,8) 47.0076 calculate D2E/DX2 analytically ! ! D41 D(29,4,9,13) 169.3236 calculate D2E/DX2 analytically ! ! D42 D(29,4,9,20) -73.3232 calculate D2E/DX2 analytically ! ! D43 D(9,4,10,11) -57.1036 calculate D2E/DX2 analytically ! ! D44 D(9,4,10,36) 64.9408 calculate D2E/DX2 analytically ! ! D45 D(9,4,10,37) -176.7704 calculate D2E/DX2 analytically ! ! D46 D(28,4,10,11) 62.9856 calculate D2E/DX2 analytically ! ! D47 D(28,4,10,36) -174.97 calculate D2E/DX2 analytically ! ! D48 D(28,4,10,37) -56.6812 calculate D2E/DX2 analytically ! ! D49 D(29,4,10,11) 178.8186 calculate D2E/DX2 analytically ! ! D50 D(29,4,10,36) -59.137 calculate D2E/DX2 analytically ! ! D51 D(29,4,10,37) 59.1518 calculate D2E/DX2 analytically ! ! D52 D(30,5,7,3) -175.6609 calculate D2E/DX2 analytically ! ! D53 D(30,5,7,6) 61.737 calculate D2E/DX2 analytically ! ! D54 D(30,5,7,16) -64.8916 calculate D2E/DX2 analytically ! ! D55 D(31,5,7,3) 65.8729 calculate D2E/DX2 analytically ! ! D56 D(31,5,7,6) -56.7293 calculate D2E/DX2 analytically ! ! D57 D(31,5,7,16) 176.6421 calculate D2E/DX2 analytically ! ! D58 D(32,5,7,3) -54.5768 calculate D2E/DX2 analytically ! ! D59 D(32,5,7,6) -177.1789 calculate D2E/DX2 analytically ! ! D60 D(32,5,7,16) 56.1925 calculate D2E/DX2 analytically ! ! D61 D(33,6,7,3) -179.8142 calculate D2E/DX2 analytically ! ! D62 D(33,6,7,5) -54.8303 calculate D2E/DX2 analytically ! ! D63 D(33,6,7,16) 74.3928 calculate D2E/DX2 analytically ! ! D64 D(34,6,7,3) 60.0458 calculate D2E/DX2 analytically ! ! D65 D(34,6,7,5) -174.9702 calculate D2E/DX2 analytically ! ! D66 D(34,6,7,16) -45.7471 calculate D2E/DX2 analytically ! ! D67 D(35,6,7,3) -61.1764 calculate D2E/DX2 analytically ! ! D68 D(35,6,7,5) 63.8075 calculate D2E/DX2 analytically ! ! D69 D(35,6,7,16) -166.9694 calculate D2E/DX2 analytically ! ! D70 D(3,7,16,15) 116.3952 calculate D2E/DX2 analytically ! ! D71 D(3,7,16,17) -47.3838 calculate D2E/DX2 analytically ! ! D72 D(5,7,16,15) -4.7799 calculate D2E/DX2 analytically ! ! D73 D(5,7,16,17) -168.5589 calculate D2E/DX2 analytically ! ! D74 D(6,7,16,15) -128.4762 calculate D2E/DX2 analytically ! ! D75 D(6,7,16,17) 67.7448 calculate D2E/DX2 analytically ! ! D76 D(1,8,9,4) 64.4571 calculate D2E/DX2 analytically ! ! D77 D(1,8,9,13) -56.9956 calculate D2E/DX2 analytically ! ! D78 D(1,8,9,20) 178.1148 calculate D2E/DX2 analytically ! ! D79 D(2,8,9,4) -107.0548 calculate D2E/DX2 analytically ! ! D80 D(2,8,9,13) 131.4925 calculate D2E/DX2 analytically ! ! D81 D(2,8,9,20) 6.6029 calculate D2E/DX2 analytically ! ! D82 D(4,9,13,12) -35.757 calculate D2E/DX2 analytically ! ! D83 D(4,9,13,14) -168.8687 calculate D2E/DX2 analytically ! ! D84 D(4,9,13,19) 75.1072 calculate D2E/DX2 analytically ! ! D85 D(8,9,13,12) 81.9769 calculate D2E/DX2 analytically ! ! D86 D(8,9,13,14) -51.1347 calculate D2E/DX2 analytically ! ! D87 D(8,9,13,19) -167.1589 calculate D2E/DX2 analytically ! ! D88 D(20,9,13,12) -150.3376 calculate D2E/DX2 analytically ! ! D89 D(20,9,13,14) 76.5507 calculate D2E/DX2 analytically ! ! D90 D(20,9,13,19) -39.4734 calculate D2E/DX2 analytically ! ! D91 D(4,9,20,47) 53.3834 calculate D2E/DX2 analytically ! ! D92 D(4,9,20,48) -64.5836 calculate D2E/DX2 analytically ! ! D93 D(4,9,20,49) 175.2105 calculate D2E/DX2 analytically ! ! D94 D(8,9,20,47) -60.6374 calculate D2E/DX2 analytically ! ! D95 D(8,9,20,48) -178.6045 calculate D2E/DX2 analytically ! ! D96 D(8,9,20,49) 61.1896 calculate D2E/DX2 analytically ! ! D97 D(13,9,20,47) 172.4565 calculate D2E/DX2 analytically ! ! D98 D(13,9,20,48) 54.4894 calculate D2E/DX2 analytically ! ! D99 D(13,9,20,49) -65.7165 calculate D2E/DX2 analytically ! ! D100 D(4,10,11,12) 62.2465 calculate D2E/DX2 analytically ! ! D101 D(4,10,11,38) -174.7936 calculate D2E/DX2 analytically ! ! D102 D(4,10,11,39) -57.0377 calculate D2E/DX2 analytically ! ! D103 D(36,10,11,12) -59.9596 calculate D2E/DX2 analytically ! ! D104 D(36,10,11,38) 63.0002 calculate D2E/DX2 analytically ! ! D105 D(36,10,11,39) -179.2439 calculate D2E/DX2 analytically ! ! D106 D(37,10,11,12) -178.2147 calculate D2E/DX2 analytically ! ! D107 D(37,10,11,38) -55.2548 calculate D2E/DX2 analytically ! ! D108 D(37,10,11,39) 62.5011 calculate D2E/DX2 analytically ! ! D109 D(10,11,12,13) -55.1841 calculate D2E/DX2 analytically ! ! D110 D(10,11,12,21) 72.624 calculate D2E/DX2 analytically ! ! D111 D(10,11,12,24) -172.335 calculate D2E/DX2 analytically ! ! D112 D(38,11,12,13) -179.3722 calculate D2E/DX2 analytically ! ! D113 D(38,11,12,21) -51.5642 calculate D2E/DX2 analytically ! ! D114 D(38,11,12,24) 63.4769 calculate D2E/DX2 analytically ! ! D115 D(39,11,12,13) 64.6103 calculate D2E/DX2 analytically ! ! D116 D(39,11,12,21) -167.5817 calculate D2E/DX2 analytically ! ! D117 D(39,11,12,24) -52.5406 calculate D2E/DX2 analytically ! ! D118 D(11,12,13,9) 41.9953 calculate D2E/DX2 analytically ! ! D119 D(11,12,13,14) 177.8406 calculate D2E/DX2 analytically ! ! D120 D(11,12,13,19) -68.3571 calculate D2E/DX2 analytically ! ! D121 D(21,12,13,9) -82.4201 calculate D2E/DX2 analytically ! ! D122 D(21,12,13,14) 53.4252 calculate D2E/DX2 analytically ! ! D123 D(21,12,13,19) 167.2275 calculate D2E/DX2 analytically ! ! D124 D(24,12,13,9) 160.0528 calculate D2E/DX2 analytically ! ! D125 D(24,12,13,14) -64.1019 calculate D2E/DX2 analytically ! ! D126 D(24,12,13,19) 49.7003 calculate D2E/DX2 analytically ! ! D127 D(11,12,21,22) 108.7821 calculate D2E/DX2 analytically ! ! D128 D(13,12,21,22) -125.2429 calculate D2E/DX2 analytically ! ! D129 D(24,12,21,22) -7.4909 calculate D2E/DX2 analytically ! ! D130 D(11,12,24,23) -86.551 calculate D2E/DX2 analytically ! ! D131 D(13,12,24,23) 153.1216 calculate D2E/DX2 analytically ! ! D132 D(21,12,24,23) 30.0606 calculate D2E/DX2 analytically ! ! D133 D(9,13,14,15) -15.065 calculate D2E/DX2 analytically ! ! D134 D(9,13,14,40) 107.522 calculate D2E/DX2 analytically ! ! D135 D(9,13,14,41) -138.2762 calculate D2E/DX2 analytically ! ! D136 D(12,13,14,15) -150.8921 calculate D2E/DX2 analytically ! ! D137 D(12,13,14,40) -28.3051 calculate D2E/DX2 analytically ! ! D138 D(12,13,14,41) 85.8967 calculate D2E/DX2 analytically ! ! D139 D(19,13,14,15) 98.0559 calculate D2E/DX2 analytically ! ! D140 D(19,13,14,40) -139.357 calculate D2E/DX2 analytically ! ! D141 D(19,13,14,41) -25.1552 calculate D2E/DX2 analytically ! ! D142 D(13,14,15,16) 96.3291 calculate D2E/DX2 analytically ! ! D143 D(13,14,15,42) -76.5904 calculate D2E/DX2 analytically ! ! D144 D(40,14,15,16) -25.0454 calculate D2E/DX2 analytically ! ! D145 D(40,14,15,42) 162.0351 calculate D2E/DX2 analytically ! ! D146 D(41,14,15,16) -141.9893 calculate D2E/DX2 analytically ! ! D147 D(41,14,15,42) 45.0912 calculate D2E/DX2 analytically ! ! D148 D(14,15,16,7) -154.9943 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 5.3826 calculate D2E/DX2 analytically ! ! D150 D(42,15,16,7) 17.8075 calculate D2E/DX2 analytically ! ! D151 D(42,15,16,17) 178.1844 calculate D2E/DX2 analytically ! ! D152 D(7,16,17,18) 26.6895 calculate D2E/DX2 analytically ! ! D153 D(7,16,17,43) -92.5393 calculate D2E/DX2 analytically ! ! D154 D(7,16,17,44) 147.9449 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,18) -136.4026 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,43) 104.3686 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,44) -15.1472 calculate D2E/DX2 analytically ! ! D158 D(16,17,18,3) 6.379 calculate D2E/DX2 analytically ! ! D159 D(16,17,18,45) 127.1036 calculate D2E/DX2 analytically ! ! D160 D(16,17,18,46) -112.1236 calculate D2E/DX2 analytically ! ! D161 D(43,17,18,3) 124.6401 calculate D2E/DX2 analytically ! ! D162 D(43,17,18,45) -114.6354 calculate D2E/DX2 analytically ! ! D163 D(43,17,18,46) 6.1375 calculate D2E/DX2 analytically ! ! D164 D(44,17,18,3) -115.2889 calculate D2E/DX2 analytically ! ! D165 D(44,17,18,45) 5.4357 calculate D2E/DX2 analytically ! ! D166 D(44,17,18,46) 126.2085 calculate D2E/DX2 analytically ! ! D167 D(12,21,22,23) -24.1933 calculate D2E/DX2 analytically ! ! D168 D(12,21,22,50) 96.8328 calculate D2E/DX2 analytically ! ! D169 D(12,21,22,51) -145.1443 calculate D2E/DX2 analytically ! ! D170 D(21,22,23,24) 47.9988 calculate D2E/DX2 analytically ! ! D171 D(21,22,23,52) 165.3325 calculate D2E/DX2 analytically ! ! D172 D(21,22,23,53) -72.6309 calculate D2E/DX2 analytically ! ! D173 D(50,22,23,24) -72.4123 calculate D2E/DX2 analytically ! ! D174 D(50,22,23,52) 44.9214 calculate D2E/DX2 analytically ! ! D175 D(50,22,23,53) 166.958 calculate D2E/DX2 analytically ! ! D176 D(51,22,23,24) 166.5299 calculate D2E/DX2 analytically ! ! D177 D(51,22,23,52) -76.1365 calculate D2E/DX2 analytically ! ! D178 D(51,22,23,53) 45.9002 calculate D2E/DX2 analytically ! ! D179 D(22,23,24,12) -48.186 calculate D2E/DX2 analytically ! ! D180 D(52,23,24,12) -168.2831 calculate D2E/DX2 analytically ! ! D181 D(53,23,24,12) 73.148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 -0.336501 0.511146 -1.777150 2 6 0 -2.426031 1.316421 -0.982937 3 6 0 -3.356035 0.053730 -0.983429 4 6 0 0.818000 2.785093 -0.402514 5 6 0 -4.052579 0.427083 1.504093 6 6 0 -4.639608 -1.696501 0.385934 7 6 0 -3.577085 -0.570134 0.442359 8 6 0 -0.908704 1.073349 -0.850221 9 6 0 -0.029049 1.654021 0.281481 10 6 0 2.016729 2.317190 -1.219997 11 6 0 2.935872 1.491982 -0.322699 12 6 0 2.246680 0.220941 0.211252 13 6 0 0.905126 0.557490 0.958437 14 6 0 0.198214 -0.770132 1.443713 15 6 0 -1.297650 -0.702405 1.534063 16 6 0 -2.160033 -1.114167 0.594364 17 6 0 -1.828778 -1.835868 -0.705189 18 6 0 -2.722349 -1.122055 -1.766712 19 1 0 1.254069 1.082618 1.857518 20 6 0 -0.823034 2.384300 1.385162 21 16 0 2.078433 -1.020804 -1.208506 22 6 0 3.336158 -2.242761 -0.643016 23 6 0 4.343710 -1.546638 0.261815 24 16 0 3.381101 -0.573850 1.473386 25 1 0 -2.785153 2.041553 -0.253640 26 1 0 -2.532042 1.777070 -1.971695 27 1 0 -4.314424 0.368703 -1.413545 28 1 0 1.185638 3.439945 0.397708 29 1 0 0.143075 3.400718 -1.009886 30 1 0 -4.112253 -0.054247 2.486117 31 1 0 -5.056075 0.786469 1.252028 32 1 0 -3.407696 1.298822 1.604504 33 1 0 -4.783261 -2.116992 1.386509 34 1 0 -4.369760 -2.519487 -0.277718 35 1 0 -5.602102 -1.295657 0.048686 36 1 0 1.695011 1.731925 -2.085045 37 1 0 2.561054 3.190337 -1.598571 38 1 0 3.855586 1.211532 -0.842912 39 1 0 3.228158 2.104253 0.540648 40 1 0 0.489313 -1.565643 0.756073 41 1 0 0.624178 -1.029607 2.416809 42 1 0 -1.699053 -0.172223 2.393660 43 1 0 -2.083948 -2.899005 -0.618261 44 1 0 -0.770806 -1.776824 -0.957907 45 1 0 -2.137130 -0.775523 -2.617664 46 1 0 -3.503774 -1.785261 -2.145699 47 1 0 -1.374652 3.232951 0.968515 48 1 0 -0.129048 2.784653 2.130548 49 1 0 -1.528470 1.743496 1.903918 50 1 0 2.838250 -3.054393 -0.105890 51 1 0 3.818909 -2.652881 -1.535472 52 1 0 4.949305 -2.264544 0.822387 53 1 0 5.009249 -0.893097 -0.308377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297308 0.1744492 0.1603969 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.0785745316 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 = 2569.9966028053 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. 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. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1827 466. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2932 2170. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434315 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.25D+01 1.07D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.25D-01 1.24D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.99D-04 8.96D-03. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.13D-06 6.22D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.39D-08 3.89D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 5.77D-11 2.32D-06. 2 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.91D-13 7.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -257.3173 Anisotropy = 885.6214 XX= -411.9939 YX= 189.4953 ZX= 115.5340 XY= 139.1239 YY= 93.0935 ZY= -405.2088 XZ= 137.0060 YZ= -439.9948 ZZ= -453.0517 Eigenvalues: -781.8812 -323.1677 333.0969 2 C Isotropic = 153.4311 Anisotropy = 22.0062 XX= 165.8978 YX= -0.1704 ZX= 9.1639 XY= 0.4637 YY= 149.5531 ZY= -17.7081 XZ= 3.4844 YZ= -2.6060 ZZ= 144.8423 Eigenvalues: 135.9039 156.2874 168.1018 3 C Isotropic = 137.2874 Anisotropy = 22.6251 XX= 133.7965 YX= 3.9697 ZX= -2.6103 XY= -6.0885 YY= 130.4994 ZY= -9.4448 XZ= 3.7129 YZ= -10.9310 ZZ= 147.5662 Eigenvalues: 125.6779 133.8134 152.3707 4 C Isotropic = 150.3995 Anisotropy = 26.5640 XX= 152.4660 YX= 2.5994 ZX= -13.0305 XY= 14.2377 YY= 148.0791 ZY= 6.2376 XZ= -19.2371 YZ= 4.0187 ZZ= 150.6533 Eigenvalues: 130.2703 152.8193 168.1088 5 C Isotropic = 169.5486 Anisotropy = 25.4794 XX= 165.5352 YX= -5.1836 ZX= -10.2207 XY= 3.8287 YY= 174.3637 ZY= 11.6427 XZ= -5.7692 YZ= 14.6095 ZZ= 168.7468 Eigenvalues: 154.7119 167.3990 186.5348 6 C Isotropic = 165.7079 Anisotropy = 39.6463 XX= 172.8177 YX= 20.4797 ZX= 0.3436 XY= 18.9728 YY= 171.9924 ZY= 0.5558 XZ= -0.6792 YZ= 0.7955 ZZ= 152.3136 Eigenvalues: 151.8654 153.1196 192.1388 7 C Isotropic = 142.4803 Anisotropy = 10.2213 XX= 140.9892 YX= -11.7735 ZX= -6.6591 XY= -1.8104 YY= 140.7142 ZY= -4.8043 XZ= -3.9410 YZ= -2.4098 ZZ= 145.7375 Eigenvalues: 131.3026 146.8438 149.2945 8 C Isotropic = -20.0558 Anisotropy = 180.2555 XX= -80.0218 YX= 25.3137 ZX= -9.6126 XY= 24.5307 YY= 59.1503 ZY= -71.4917 XZ= -6.2188 YZ= -70.7770 ZZ= -39.2960 Eigenvalues: -85.8892 -74.3928 100.1145 9 C Isotropic = 137.9730 Anisotropy = 15.6668 XX= 137.6873 YX= 2.4381 ZX= 11.5031 XY= 1.6159 YY= 138.8492 ZY= 2.8434 XZ= 9.7251 YZ= -2.4171 ZZ= 137.3826 Eigenvalues: 126.7845 138.7171 148.4175 10 C Isotropic = 170.4558 Anisotropy = 7.5777 XX= 174.2356 YX= -2.1311 ZX= -2.5466 XY= -1.1662 YY= 173.0026 ZY= -4.3434 XZ= -0.9209 YZ= -3.7944 ZZ= 164.1292 Eigenvalues: 162.1386 173.7211 175.5076 11 C Isotropic = 143.0347 Anisotropy = 27.8647 XX= 130.4325 YX= 12.3014 ZX= 4.7229 XY= 6.3681 YY= 158.7133 ZY= 4.6788 XZ= 8.4242 YZ= -5.7236 ZZ= 139.9583 Eigenvalues: 124.8663 142.6265 161.6112 12 C Isotropic = 98.0654 Anisotropy = 45.4067 XX= 90.8246 YX= -1.3356 ZX= 16.5051 XY= -17.4666 YY= 95.2266 ZY= 22.4746 XZ= 31.0040 YZ= 14.5993 ZZ= 108.1449 Eigenvalues: 63.1797 102.6799 128.3365 13 C Isotropic = 131.7523 Anisotropy = 20.7249 XX= 138.8417 YX= -5.1814 ZX= 4.0470 XY= -7.7035 YY= 135.9621 ZY= -7.3294 XZ= 0.4234 YZ= -6.6949 ZZ= 120.4532 Eigenvalues: 117.7501 131.9380 145.5689 14 C Isotropic = 158.0402 Anisotropy = 23.7704 XX= 167.7202 YX= 1.2978 ZX= -10.1257 XY= 0.8283 YY= 165.4139 ZY= -7.2885 XZ= -10.4294 YZ= -12.0380 ZZ= 140.9866 Eigenvalues: 134.9101 165.3233 173.8872 15 C Isotropic = 72.0251 Anisotropy = 139.7078 XX= 31.7912 YX= 28.6735 ZX= 38.5279 XY= 28.4321 YY= 123.2864 ZY= -73.2825 XZ= 38.6626 YZ= -58.5858 ZZ= 60.9977 Eigenvalues: -22.8155 73.7271 165.1636 16 C Isotropic = 44.0981 Anisotropy = 141.2169 XX= 3.6016 YX= 42.8068 ZX= 29.3076 XY= 33.9168 YY= 87.3262 ZY= -64.1138 XZ= 23.4241 YZ= -72.0269 ZZ= 41.3666 Eigenvalues: -46.6890 40.7407 138.2428 17 C Isotropic = 164.0129 Anisotropy = 20.8511 XX= 150.7722 YX= -1.2113 ZX= 3.9897 XY= -13.3600 YY= 163.7891 ZY= 0.9958 XZ= 0.9712 YZ= 3.5296 ZZ= 177.4774 Eigenvalues: 147.1752 166.9499 177.9137 18 C Isotropic = 167.6225 Anisotropy = 20.0755 XX= 165.0336 YX= -13.1496 ZX= 0.9368 XY= -14.8374 YY= 168.2443 ZY= 0.3018 XZ= 5.3389 YZ= 0.5387 ZZ= 169.5896 Eigenvalues: 152.1569 169.7044 181.0062 19 H Isotropic = 29.3063 Anisotropy = 4.1494 XX= 30.6441 YX= -2.3399 ZX= 1.3683 XY= -2.4938 YY= 27.7168 ZY= 2.0145 XZ= 0.4372 YZ= 2.4804 ZZ= 29.5581 Eigenvalues: 25.0670 30.7794 32.0726 20 C Isotropic = 158.5226 Anisotropy = 33.7205 XX= 164.1958 YX= -5.1034 ZX= -8.4054 XY= -9.8495 YY= 151.9247 ZY= 16.8635 XZ= -13.1938 YZ= 12.3306 ZZ= 159.4474 Eigenvalues: 140.5844 153.9806 181.0030 21 S Isotropic = 416.9587 Anisotropy = 368.3294 XX= 332.0266 YX= -94.4410 ZX= -20.3015 XY= -81.2501 YY= 505.0217 ZY= 174.1074 XZ= -18.1359 YZ= 180.1395 ZZ= 413.8278 Eigenvalues: 252.6379 335.7266 662.5116 22 C Isotropic = 145.4000 Anisotropy = 32.8735 XX= 142.2401 YX= -6.3969 ZX= 29.7138 XY= -26.7415 YY= 153.9991 ZY= 20.4695 XZ= 18.8244 YZ= 17.6548 ZZ= 139.9610 Eigenvalues: 104.0542 164.8302 167.3157 23 C Isotropic = 150.3574 Anisotropy = 34.3380 XX= 159.2002 YX= -17.4100 ZX= 7.3583 XY= -2.2902 YY= 135.2028 ZY= 26.1096 XZ= 9.1712 YZ= 23.6848 ZZ= 156.6693 Eigenvalues: 115.1203 162.7026 173.2494 24 S Isotropic = 371.7865 Anisotropy = 391.0368 XX= 464.3497 YX= -174.5890 ZX= 134.7821 XY= -150.8582 YY= 359.8114 ZY= -49.8441 XZ= 147.3674 YZ= 2.4699 ZZ= 291.1985 Eigenvalues: 181.6488 301.2330 632.4777 25 H Isotropic = 28.9290 Anisotropy = 4.0160 XX= 28.5318 YX= 0.5696 ZX= 0.0728 XY= 1.0842 YY= 30.7318 ZY= 1.9722 XZ= 1.9849 YZ= 0.5975 ZZ= 27.5235 Eigenvalues: 26.7486 28.4321 31.6064 26 H Isotropic = 30.1582 Anisotropy = 8.7276 XX= 28.8053 YX= 0.1023 ZX= 2.2820 XY= -0.4709 YY= 30.9385 ZY= -6.1077 XZ= 1.0411 YZ= -3.6996 ZZ= 30.7309 Eigenvalues: 25.5658 28.9323 35.9766 27 H Isotropic = 29.7511 Anisotropy = 8.0516 XX= 32.9903 YX= -0.6595 ZX= 2.9334 XY= -1.4556 YY= 27.9853 ZY= -1.5878 XZ= 3.7840 YZ= -1.4577 ZZ= 28.2779 Eigenvalues: 26.0678 28.0668 35.1189 28 H Isotropic = 30.4840 Anisotropy = 7.2780 XX= 29.7958 YX= 1.8492 ZX= -2.1080 XY= 2.1726 YY= 33.6100 ZY= 3.8600 XZ= -1.6323 YZ= 2.6485 ZZ= 28.0463 Eigenvalues: 25.1308 30.9852 35.3360 29 H Isotropic = 30.2097 Anisotropy = 6.8969 XX= 30.8506 YX= -1.9992 ZX= 0.1180 XY= -1.8613 YY= 32.1663 ZY= -3.0471 XZ= -0.6289 YZ= -4.1885 ZZ= 27.6123 Eigenvalues: 25.3580 30.4636 34.8077 30 H Isotropic = 30.5419 Anisotropy = 8.5320 XX= 29.0903 YX= 0.5948 ZX= -2.6209 XY= 0.4175 YY= 27.1571 ZY= -0.3393 XZ= -2.1407 YZ= -0.7671 ZZ= 35.3783 Eigenvalues: 27.0324 28.3634 36.2300 31 H Isotropic = 30.7640 Anisotropy = 9.6574 XX= 35.2398 YX= -3.2891 ZX= -1.0309 XY= -3.6418 YY= 29.4234 ZY= 1.4996 XZ= -1.5126 YZ= 1.6300 ZZ= 27.6289 Eigenvalues: 26.6415 28.4483 37.2023 32 H Isotropic = 30.1103 Anisotropy = 8.3773 XX= 31.1123 YX= 3.2096 ZX= -1.4843 XY= 4.0816 YY= 32.3059 ZY= 2.5949 XZ= -0.3036 YZ= 2.9317 ZZ= 26.9127 Eigenvalues: 24.7966 29.8392 35.6952 33 H Isotropic = 30.7735 Anisotropy = 9.7910 XX= 29.5491 YX= 3.4915 ZX= -3.1168 XY= 3.8137 YY= 31.2633 ZY= -3.9471 XZ= -2.3288 YZ= -2.6249 ZZ= 31.5080 Eigenvalues: 26.6508 28.3688 37.3008 34 H Isotropic = 30.1993 Anisotropy = 8.0810 XX= 29.7137 YX= 3.5378 ZX= -1.3642 XY= 2.7893 YY= 33.1993 ZY= 3.7886 XZ= -2.4238 YZ= 2.7161 ZZ= 27.6850 Eigenvalues: 24.3145 30.6969 35.5867 35 H Isotropic = 30.8192 Anisotropy = 10.0820 XX= 37.1327 YX= 0.5592 ZX= 1.5969 XY= 2.1470 YY= 27.8413 ZY= 0.4058 XZ= 1.2899 YZ= 0.1712 ZZ= 27.4837 Eigenvalues: 27.2523 27.6648 37.5405 36 H Isotropic = 29.5214 Anisotropy = 4.4262 XX= 27.2747 YX= -0.2227 ZX= 0.3167 XY= 1.6193 YY= 28.9847 ZY= 0.3034 XZ= -0.0598 YZ= 1.1554 ZZ= 32.3047 Eigenvalues: 27.0228 29.0692 32.4722 37 H Isotropic = 30.4879 Anisotropy = 12.3050 XX= 30.0838 YX= 3.0060 ZX= -3.3256 XY= 3.3362 YY= 33.1654 ZY= -5.0434 XZ= -3.5593 YZ= -5.0144 ZZ= 28.2145 Eigenvalues: 24.6614 28.1111 38.6912 38 H Isotropic = 29.2605 Anisotropy = 5.6283 XX= 32.0935 YX= -0.2932 ZX= -2.3253 XY= 0.2598 YY= 30.1342 ZY= -2.2488 XZ= -2.3359 YZ= -2.0598 ZZ= 25.5538 Eigenvalues: 24.1014 30.6674 33.0127 39 H Isotropic = 29.7427 Anisotropy = 7.7400 XX= 29.5584 YX= 1.9808 ZX= 3.5166 XY= 2.6881 YY= 32.4509 ZY= 2.0616 XZ= 2.7446 YZ= 0.9922 ZZ= 27.2188 Eigenvalues: 25.0457 29.2797 34.9027 40 H Isotropic = 28.9788 Anisotropy = 7.3850 XX= 33.2504 YX= -0.4135 ZX= -2.7623 XY= -0.4470 YY= 27.8137 ZY= 2.1670 XZ= -1.3599 YZ= 1.0339 ZZ= 25.8722 Eigenvalues: 24.6616 28.3727 33.9021 41 H Isotropic = 29.0918 Anisotropy = 8.0084 XX= 30.2392 YX= 0.1682 ZX= 1.0310 XY= -0.8140 YY= 25.1107 ZY= -5.2268 XZ= 0.6147 YZ= -3.9812 ZZ= 31.9256 Eigenvalues: 22.7894 30.0553 34.4307 42 H Isotropic = 25.7707 Anisotropy = 6.1574 XX= 29.3954 YX= 1.0726 ZX= 2.2761 XY= 1.6337 YY= 23.5520 ZY= -0.8622 XZ= 0.1828 YZ= -1.1931 ZZ= 24.3647 Eigenvalues: 22.3842 25.0522 29.8756 43 H Isotropic = 29.7365 Anisotropy = 9.7551 XX= 28.1796 YX= 0.4866 ZX= 0.4719 XY= 0.4813 YY= 36.1961 ZY= 0.8637 XZ= 0.4347 YZ= -0.0967 ZZ= 24.8340 Eigenvalues: 24.7648 28.2049 36.2399 44 H Isotropic = 29.0116 Anisotropy = 11.1795 XX= 36.4608 YX= 0.3910 ZX= 0.5521 XY= 0.0099 YY= 25.3817 ZY= 1.2375 XZ= -0.5193 YZ= 1.2570 ZZ= 25.1922 Eigenvalues: 24.0349 26.5353 36.4646 45 H Isotropic = 29.2466 Anisotropy = 7.9488 XX= 29.1020 YX= 1.5999 ZX= -1.9816 XY= 1.9679 YY= 25.2559 ZY= 0.1213 XZ= -2.8312 YZ= -0.4123 ZZ= 33.3818 Eigenvalues: 24.4860 28.7080 34.5457 46 H Isotropic = 29.9077 Anisotropy = 10.1232 XX= 30.2159 YX= 3.3741 ZX= 2.8221 XY= 3.2103 YY= 28.8314 ZY= 3.7918 XZ= 3.0620 YZ= 3.8739 ZZ= 30.6758 Eigenvalues: 25.5603 27.5063 36.6565 47 H Isotropic = 30.4424 Anisotropy = 7.5483 XX= 31.5980 YX= -2.8900 ZX= 0.4205 XY= -3.0619 YY= 33.1231 ZY= 0.5808 XZ= -0.7499 YZ= 0.7058 ZZ= 26.6061 Eigenvalues: 26.5390 29.3137 35.4746 48 H Isotropic = 31.1114 Anisotropy = 7.4015 XX= 30.3022 YX= 0.4730 ZX= 0.6297 XY= 0.8847 YY= 30.6357 ZY= 4.5201 XZ= 1.0673 YZ= 3.9470 ZZ= 32.3964 Eigenvalues: 27.1919 30.0966 36.0457 49 H Isotropic = 29.4176 Anisotropy = 8.3020 XX= 31.9900 YX= 4.2859 ZX= -2.6938 XY= 1.9645 YY= 29.7104 ZY= 1.2417 XZ= -3.8507 YZ= -0.4388 ZZ= 26.5525 Eigenvalues: 24.3883 28.9124 34.9523 50 H Isotropic = 28.5655 Anisotropy = 10.5328 XX= 27.6254 YX= -0.4032 ZX= 0.4392 XY= -0.2132 YY= 34.9858 ZY= -2.4892 XZ= 1.2512 YZ= -2.8559 ZZ= 23.0853 Eigenvalues: 22.4012 27.7080 35.5874 51 H Isotropic = 28.6881 Anisotropy = 12.9665 XX= 27.4030 YX= -3.9694 ZX= -1.6761 XY= -4.9626 YY= 29.1013 ZY= 5.9864 XZ= -2.8010 YZ= 5.4495 ZZ= 29.5601 Eigenvalues: 22.6632 26.0687 37.3324 52 H Isotropic = 28.7845 Anisotropy = 13.3518 XX= 32.2169 YX= -6.5303 ZX= 3.4136 XY= -5.3637 YY= 28.1735 ZY= -0.4247 XZ= 4.1378 YZ= -1.9009 ZZ= 25.9632 Eigenvalues: 23.0654 25.6025 37.6857 53 H Isotropic = 28.5424 Anisotropy = 11.2632 XX= 33.8052 YX= 1.6059 ZX= -4.6608 XY= 1.1184 YY= 25.9663 ZY= 0.3984 XZ= -4.6218 YZ= 0.4995 ZZ= 25.8558 Eigenvalues: 23.3432 26.2328 36.0512 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.01D+02 3.51D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.72D+01 5.66D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.59D-01 5.78D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 9.36D-04 2.36D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.38D-06 1.01D-04. 90 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.20D-09 2.08D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.09D-12 1.10D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.25D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 893 with 162 vectors. Isotropic polarizability for W= 0.000000 303.03 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.196506D+02 0.189350D+02 0.626123D+01 2 -0.415494D+02 -0.668832D+01 -0.419394D+02 3 0.798389D+02 0.592323D+01 -0.954128D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.876084D+01 0.403115D+02 0.799487D+02 2 -0.500195D+02 0.140988D+02 -0.103317D+03 3 0.451079D+02 0.530255D+02 -0.228597D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.592459D+01 0.444008D+01 -0.589295D+01 2 0.444008D+01 0.857938D+01 0.271755D+01 3 -0.589295D+01 0.271755D+01 0.766226D+00 OR G Eigenvalues: -10.7564 4.1951 9.9823 Iso= -1.1403 Eigenvectors: (1) 0.833496 -0.259922 0.487571 (2) -0.509005 -0.017936 0.860576 (3) 0.214937 0.965463 0.147251 w= 0.000000 a.u., Optical Rotation Beta= -1.1403 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -125.73 deg. AAT (total): 0.0790 1.4193 0.2261 -1.7043 -0.3863 -0.4234 -0.1571 -0.2858 0.0481 -0.2203 0.2907 0.8921 -0.3915 0.5174 1.1253 0.0361 -0.2493 -0.2154 0.0830 -0.1976 -0.1989 0.2026 -0.3067 -0.5554 -0.0366 0.1592 0.1074 0.0632 -0.0743 -0.1318 0.0174 -0.0283 0.0033 0.0346 -0.1679 0.0583 -0.0215 -0.0883 0.0618 0.0907 -0.0020 -0.0639 -0.1114 0.0073 0.0433 0.0290 -0.0144 0.0347 -0.0511 -0.0014 -0.0175 0.0570 0.0331 -0.0280 -0.0327 0.2367 0.2789 0.0143 0.1691 0.0991 0.0223 -0.0079 -0.1893 0.2230 -0.9237 -1.1790 0.9958 0.3682 0.1409 0.6730 0.6263 -0.3991 -0.1469 -0.2671 0.2311 0.5641 -0.5617 -0.5403 -0.3792 0.1550 0.4863 0.0196 0.1208 -0.0756 -0.0766 -0.0307 0.0473 -0.0223 -0.0467 0.0206 -0.0495 -0.1241 0.0704 0.0726 0.0485 0.0841 -0.0907 0.0989 -0.0301 0.1304 -0.0263 -0.0668 0.1180 -0.2890 0.6189 0.2469 -0.3187 -0.0116 0.0286 -0.0738 -0.0432 -0.1685 0.2573 0.0982 -0.1149 0.0533 0.0237 -0.0740 -0.0833 -0.0697 -0.0089 -0.2346 -0.4367 0.1540 0.2255 0.2082 0.0783 0.1316 0.0689 0.4128 0.0020 0.2197 -0.1628 -0.2926 0.0039 -0.0047 -0.0225 0.1138 -0.1978 0.0809 0.1511 -0.2335 0.2420 -0.1873 -0.0909 -0.0464 -0.2857 -0.2525 -0.1002 -0.2585 0.2425 0.1092 0.1688 -0.0392 0.1147 -0.0571 -0.1075 0.0889 0.0356 0.0390 -0.0121 0.0796 -0.0233 0.1104 -0.0094 -0.0970 -0.0748 -0.0132 -0.0326 -0.0740 0.0456 -0.0241 -0.0065 0.0899 0.1081 0.0428 0.1050 -0.0472 -0.1243 0.0748 -0.1880 0.1376 -0.1958 -0.2356 0.3154 -0.2909 0.0275 0.0420 0.0195 -0.3571 -0.0854 0.0281 0.1508 0.4401 0.1159 0.0969 0.0606 -0.3155 0.3215 0.3231 -0.1708 -0.2303 -0.7064 0.2279 -0.2102 -0.3964 0.2279 0.0569 -0.3373 0.0225 0.5773 0.0963 -0.6690 0.0736 0.4977 -0.0665 0.0466 0.1584 -0.1849 -0.2527 -0.1300 -0.0436 0.0024 -0.0001 0.1148 0.0498 -0.1886 -0.1112 0.2117 0.0907 -0.0496 0.0045 -0.1314 -0.1359 0.0161 -0.0601 -0.0237 -0.0313 0.0848 0.1006 0.0558 -0.0119 -0.0943 -0.0717 0.1217 -0.0721 -0.1997 0.0083 0.1169 -0.1360 -0.0081 -0.0010 -0.0808 -0.0169 0.1858 0.1953 -0.0636 -0.2198 0.0013 0.0716 0.1278 0.0060 0.2115 0.0620 -0.0714 0.1965 0.0119 -0.1953 -0.3249 -0.1260 -0.0828 -0.2364 -0.1602 0.0469 0.0556 -0.1776 0.0284 0.1406 -0.0070 0.0649 -0.0191 0.0858 0.1035 -0.1846 0.3586 0.1544 0.0215 0.0834 -0.0186 0.1767 0.1455 -0.2071 0.1851 -0.0363 0.0913 -0.3509 -0.2094 -0.0205 0.0075 0.0475 0.2354 -0.3036 0.3147 -0.0271 -0.0836 0.3320 0.0723 -0.2413 -0.3172 0.0236 0.0855 -0.0306 0.0362 0.1762 -0.1365 -0.0303 -0.1396 0.0752 0.0575 0.0866 -0.0651 -0.2360 0.1603 -0.0405 0.0280 -0.0109 -0.0377 0.0202 -0.0494 -0.0502 0.1228 -0.0720 0.0316 0.1037 -0.1739 0.2632 0.0605 0.0016 0.0059 -0.0310 -0.0515 -0.0961 -0.0020 0.1425 -0.1359 -0.2196 0.1158 -0.0719 -0.0930 0.2033 -0.0901 0.0266 -0.1506 0.2207 0.1737 0.0318 0.0311 -0.0964 0.0213 -0.0305 0.0746 0.1259 0.0125 -0.1148 0.0277 0.0325 0.0310 -0.1753 -0.0863 -0.0495 0.1395 -0.1510 0.1920 -0.0053 0.0503 0.0878 0.0353 0.0349 0.0181 -0.0034 0.2347 -0.1139 0.0016 0.0047 -0.0844 0.0208 -0.0741 0.0052 -0.0510 -0.0890 0.0960 -0.0199 0.1091 0.0211 -0.1132 0.0707 0.0300 0.0026 -0.0391 0.0921 0.0244 0.0252 0.2416 -0.3575 -0.0228 -0.0274 -0.0377 0.0883 -0.1013 0.0254 0.0464 -0.1203 0.2127 -0.0291 -0.1058 -0.1174 -0.1231 0.2397 0.1128 -0.2181 0.0274 0.0279 0.0294 -0.0897 -0.0651 0.1121 -0.1829 -0.0736 0.1500 0.0156 -0.1935 0.1390 0.1846 0.0684 0.1469 -0.0523 -0.0369 -0.0103 -0.1778 0.1635 -0.2273 0.0685 0.0982 -0.0181 -0.2708 -0.1460 -0.3146 0.0344 0.1070 0.2461 -0.0195 -0.1102 0.0446 0.1662 0.1120 0.0960 0.1217 0.0608 -0.0755 0.0333 0.1941 0.2738 -0.0568 -0.0424 0.0277 -0.0507 -0.0090 -0.0004 -0.1006 -0.2551 -0.2852 0.0486 0.0781 -0.0580 0.1934 0.1929 0.1297 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87337 -88.86709 -19.13301 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22121 -10.21513 -10.20943 -10.20878 -10.19583 Alpha occ. eigenvalues -- -10.19300 -10.18720 -10.18506 -10.18352 -10.18229 Alpha occ. eigenvalues -- -10.17883 -10.17453 -10.17448 -10.17441 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16992 -7.93471 -7.92690 Alpha occ. eigenvalues -- -5.89974 -5.89640 -5.89214 -5.88922 -5.88855 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85563 -0.82406 Alpha occ. eigenvalues -- -0.78434 -0.77704 -0.75654 -0.75082 -0.72644 Alpha occ. eigenvalues -- -0.72440 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47300 -0.47015 -0.46867 -0.45668 -0.45109 Alpha occ. eigenvalues -- -0.44719 -0.43645 -0.43228 -0.42731 -0.41531 Alpha occ. eigenvalues -- -0.41246 -0.40583 -0.39957 -0.38993 -0.38834 Alpha occ. eigenvalues -- -0.38520 -0.38094 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36124 -0.35381 -0.35328 -0.35226 -0.34572 Alpha occ. eigenvalues -- -0.33905 -0.33345 -0.32825 -0.32604 -0.32005 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30257 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23608 -0.23337 -0.22317 -0.21919 Alpha virt. eigenvalues -- -0.01733 0.00498 0.02096 0.04201 0.07089 Alpha virt. eigenvalues -- 0.07990 0.08196 0.09507 0.10272 0.10879 Alpha virt. eigenvalues -- 0.11743 0.11935 0.12422 0.12706 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14076 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16565 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18056 0.18526 0.18912 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20480 0.20815 0.21448 0.21721 Alpha virt. eigenvalues -- 0.22367 0.22677 0.22845 0.23227 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24734 0.25209 0.26210 Alpha virt. eigenvalues -- 0.26661 0.27623 0.28120 0.28756 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31607 0.32815 0.33488 0.34645 Alpha virt. eigenvalues -- 0.35525 0.36798 0.38107 0.38828 0.40316 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43086 0.45732 0.46652 Alpha virt. eigenvalues -- 0.47205 0.48472 0.50452 0.51003 0.51719 Alpha virt. eigenvalues -- 0.51788 0.52498 0.53649 0.54484 0.55135 Alpha virt. eigenvalues -- 0.56127 0.56587 0.56868 0.57989 0.58138 Alpha virt. eigenvalues -- 0.58726 0.59718 0.59958 0.60768 0.61055 Alpha virt. eigenvalues -- 0.62599 0.63028 0.64021 0.64532 0.64879 Alpha virt. eigenvalues -- 0.65461 0.66103 0.66982 0.67366 0.68129 Alpha virt. eigenvalues -- 0.68493 0.69868 0.70245 0.71129 0.72661 Alpha virt. eigenvalues -- 0.72945 0.73254 0.74420 0.74885 0.75110 Alpha virt. eigenvalues -- 0.76803 0.77644 0.78740 0.79756 0.80774 Alpha virt. eigenvalues -- 0.81341 0.81912 0.82666 0.82817 0.83330 Alpha virt. eigenvalues -- 0.83741 0.84497 0.84938 0.85497 0.85943 Alpha virt. eigenvalues -- 0.86251 0.86776 0.86965 0.87330 0.88041 Alpha virt. eigenvalues -- 0.88329 0.88992 0.89182 0.89624 0.90487 Alpha virt. eigenvalues -- 0.90515 0.90826 0.91331 0.91900 0.92729 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93535 0.94338 0.95056 Alpha virt. eigenvalues -- 0.95437 0.96067 0.96657 0.97309 0.97773 Alpha virt. eigenvalues -- 0.98261 0.98745 0.99742 1.00094 1.00999 Alpha virt. eigenvalues -- 1.01723 1.02536 1.03049 1.04100 1.06070 Alpha virt. eigenvalues -- 1.07048 1.07974 1.08578 1.09310 1.10870 Alpha virt. eigenvalues -- 1.11845 1.12558 1.13428 1.14798 1.17108 Alpha virt. eigenvalues -- 1.17756 1.19815 1.20271 1.23776 1.25049 Alpha virt. eigenvalues -- 1.27955 1.28871 1.29408 1.31082 1.32167 Alpha virt. eigenvalues -- 1.35359 1.36671 1.39004 1.41179 1.42228 Alpha virt. eigenvalues -- 1.43218 1.43438 1.44835 1.45855 1.48544 Alpha virt. eigenvalues -- 1.49213 1.50400 1.50961 1.51788 1.54235 Alpha virt. eigenvalues -- 1.56171 1.56769 1.57590 1.59663 1.61219 Alpha virt. eigenvalues -- 1.62660 1.63759 1.65326 1.66679 1.67469 Alpha virt. eigenvalues -- 1.69493 1.70499 1.71528 1.72386 1.73021 Alpha virt. eigenvalues -- 1.74172 1.74691 1.76344 1.76679 1.77919 Alpha virt. eigenvalues -- 1.79045 1.80055 1.80719 1.81524 1.82437 Alpha virt. eigenvalues -- 1.82916 1.84596 1.85232 1.85738 1.86503 Alpha virt. eigenvalues -- 1.87318 1.87716 1.89275 1.89314 1.90402 Alpha virt. eigenvalues -- 1.90762 1.91294 1.92325 1.93707 1.95116 Alpha virt. eigenvalues -- 1.95661 1.96207 1.96407 1.97293 1.98439 Alpha virt. eigenvalues -- 1.99469 2.00145 2.01284 2.02146 2.02917 Alpha virt. eigenvalues -- 2.04415 2.05225 2.05692 2.05911 2.06449 Alpha virt. eigenvalues -- 2.06802 2.06994 2.08045 2.09042 2.09681 Alpha virt. eigenvalues -- 2.10998 2.11988 2.12340 2.12971 2.13841 Alpha virt. eigenvalues -- 2.14097 2.14975 2.15232 2.15531 2.15922 Alpha virt. eigenvalues -- 2.17907 2.18214 2.19337 2.19632 2.20499 Alpha virt. eigenvalues -- 2.21389 2.22629 2.23278 2.24678 2.25873 Alpha virt. eigenvalues -- 2.26601 2.27968 2.28003 2.30318 2.31197 Alpha virt. eigenvalues -- 2.31738 2.31776 2.32292 2.33795 2.34476 Alpha virt. eigenvalues -- 2.36401 2.37156 2.38423 2.39363 2.39738 Alpha virt. eigenvalues -- 2.40622 2.40709 2.42675 2.43502 2.45186 Alpha virt. eigenvalues -- 2.45729 2.45941 2.47323 2.48328 2.49211 Alpha virt. eigenvalues -- 2.49518 2.49826 2.51132 2.51613 2.53568 Alpha virt. eigenvalues -- 2.54039 2.55390 2.56224 2.58705 2.59551 Alpha virt. eigenvalues -- 2.59982 2.61556 2.61784 2.62225 2.63902 Alpha virt. eigenvalues -- 2.65284 2.65417 2.66944 2.66994 2.67816 Alpha virt. eigenvalues -- 2.69271 2.69443 2.70207 2.71559 2.72278 Alpha virt. eigenvalues -- 2.73401 2.74156 2.74568 2.76099 2.76570 Alpha virt. eigenvalues -- 2.77249 2.78332 2.80074 2.80529 2.80948 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83404 2.84247 2.85215 Alpha virt. eigenvalues -- 2.86430 2.86622 2.88391 2.88763 2.89384 Alpha virt. eigenvalues -- 2.89862 2.90979 2.91615 2.93320 2.94260 Alpha virt. eigenvalues -- 2.95829 2.97855 2.98562 2.99796 3.02403 Alpha virt. eigenvalues -- 3.03449 3.05960 3.09341 3.12144 3.13923 Alpha virt. eigenvalues -- 3.21108 3.22940 3.24881 3.26538 3.26693 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33411 3.35223 Alpha virt. eigenvalues -- 3.36368 3.38248 3.40055 3.43825 3.44266 Alpha virt. eigenvalues -- 3.44457 3.45254 3.45916 3.46701 3.47134 Alpha virt. eigenvalues -- 3.48060 3.49120 3.49740 3.50845 3.51970 Alpha virt. eigenvalues -- 3.52589 3.54593 3.55774 3.58025 3.59024 Alpha virt. eigenvalues -- 3.93286 4.00934 4.13836 4.25094 4.26785 Alpha virt. eigenvalues -- 4.36603 4.37611 4.42445 4.43695 4.49172 Alpha virt. eigenvalues -- 4.50680 4.57041 4.58627 4.62441 4.64138 Alpha virt. eigenvalues -- 4.66700 4.67398 4.76626 4.78365 4.85208 Alpha virt. eigenvalues -- 4.87950 4.88692 4.96190 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.484970 2 C -0.235041 3 C -0.067884 4 C -0.182484 5 C -0.330689 6 C -0.314758 7 C 0.016036 8 C 0.441540 9 C -0.029367 10 C -0.186498 11 C -0.148411 12 C -0.283410 13 C -0.037230 14 C -0.208050 15 C -0.176422 16 C 0.117341 17 C -0.243499 18 C -0.195503 19 H 0.114672 20 C -0.329854 21 S 0.098968 22 C -0.344079 23 C -0.330096 24 S 0.068702 25 H 0.106148 26 H 0.127162 27 H 0.086599 28 H 0.100817 29 H 0.099509 30 H 0.106590 31 H 0.101746 32 H 0.103021 33 H 0.104274 34 H 0.107436 35 H 0.101819 36 H 0.125118 37 H 0.095521 38 H 0.105267 39 H 0.105681 40 H 0.121812 41 H 0.109664 42 H 0.087464 43 H 0.102255 44 H 0.138211 45 H 0.111653 46 H 0.093731 47 H 0.107995 48 H 0.107940 49 H 0.110161 50 H 0.148402 51 H 0.148379 52 H 0.153835 53 H 0.152779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.484970 2 C -0.001731 3 C 0.018716 4 C 0.017842 5 C -0.019333 6 C -0.001230 7 C 0.016036 8 C 0.441540 9 C -0.029367 10 C 0.034141 11 C 0.062537 12 C -0.283410 13 C 0.077442 14 C 0.023426 15 C -0.088958 16 C 0.117341 17 C -0.003034 18 C 0.009881 20 C -0.003758 21 S 0.098968 22 C -0.047297 23 C -0.023482 24 S 0.068702 APT charges: 1 1 O -0.859281 2 C -0.117183 3 C 0.170718 4 C 0.164296 5 C 0.050673 6 C 0.085896 7 C 0.104039 8 C 0.897721 9 C -0.057724 10 C 0.075726 11 C 0.028473 12 C 0.400329 13 C 0.064732 14 C 0.055601 15 C -0.061949 16 C 0.002500 17 C 0.048456 18 C 0.059011 19 H -0.067901 20 C 0.024860 21 S -0.204265 22 C 0.143615 23 C 0.136701 24 S -0.298184 25 H -0.011523 26 H -0.025634 27 H -0.095015 28 H -0.058234 29 H -0.058332 30 H -0.030695 31 H -0.036094 32 H -0.011992 33 H -0.039148 34 H -0.012082 35 H -0.054773 36 H 0.021625 37 H -0.080296 38 H -0.039388 39 H -0.048542 40 H 0.017545 41 H -0.046530 42 H -0.006850 43 H -0.054819 44 H 0.033758 45 H 0.005746 46 H -0.057950 47 H -0.028494 48 H -0.025758 49 H 0.004103 50 H -0.043208 51 H -0.024667 52 H -0.003020 53 H -0.036592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.859281 2 C -0.154340 3 C 0.075703 4 C 0.047730 5 C -0.028109 6 C -0.020107 7 C 0.104039 8 C 0.897721 9 C -0.057724 10 C 0.017055 11 C -0.059456 12 C 0.400329 13 C -0.003169 14 C 0.026617 15 C -0.068800 16 C 0.002500 17 C 0.027395 18 C 0.006807 20 C -0.025289 21 S -0.204265 22 C 0.075740 23 C 0.097089 24 S -0.298184 Electronic spatial extent (au): = 7664.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6615 Y= 1.2596 Z= 1.2751 Tot= 1.9106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7938 YY= -145.7162 ZZ= -162.8032 XY= -7.0633 XZ= -2.0630 YZ= 1.4358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9773 YY= 4.0549 ZZ= -13.0321 XY= -7.0633 XZ= -2.0630 YZ= 1.4358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8237 YYY= -1.1521 ZZZ= 2.1348 XYY= 22.8125 XXY= -28.8055 XXZ= -25.6003 XZZ= -11.9722 YZZ= 4.4430 YYZ= -10.4601 XYZ= 2.0341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.8912 YYYY= -2154.8760 ZZZZ= -1461.1885 XXXY= -186.0862 XXXZ= -43.1782 YYYX= -56.2187 YYYZ= 3.2808 ZZZX= -9.6358 ZZZY= 3.0569 XXYY= -1413.3836 XXZZ= -1413.8813 YYZZ= -601.9934 XXYZ= -6.7707 YYXZ= 5.7045 ZZXY= -8.6619 N-N= 2.569996602805D+03 E-N=-9.015564260559D+03 KE= 1.640898911844D+03 Exact polarizability: 342.640 -7.138 286.240 11.689 10.642 280.225 Approx polarizability: 372.677 -10.345 342.693 17.267 19.731 366.205 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.3081 0.0014 0.0015 0.0020 6.3105 19.6275 Low frequencies --- 48.9075 62.3000 94.3069 Diagonal vibrational polarizability: 26.6928619 46.4804005 18.4167507 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 48.7590 62.1805 94.2249 Red. masses -- 3.8740 3.9542 5.5176 Frc consts -- 0.0054 0.0090 0.0289 IR Inten -- 2.0274 2.7444 1.4418 Dip. str. -- 165.8808 176.0767 61.0448 Rot. str. -- 5.3262 -5.5254 -6.5603 E-M angle -- 60.1549 120.9802 128.3102 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.11 0.04 -0.05 0.01 -0.02 0.06 -0.10 0.17 2 6 0.00 0.01 -0.01 -0.03 0.03 0.05 0.06 0.03 -0.01 3 6 -0.05 0.05 0.01 -0.05 0.04 0.03 0.05 0.04 -0.06 4 6 -0.02 -0.04 -0.02 -0.03 -0.01 -0.03 -0.05 0.01 0.10 5 6 0.02 0.08 0.02 0.05 -0.05 0.08 0.00 0.04 -0.08 6 6 -0.10 0.10 0.03 -0.03 0.01 0.02 -0.01 0.06 -0.12 7 6 -0.05 0.06 0.01 -0.01 -0.01 0.02 0.01 0.03 -0.07 8 6 -0.01 -0.05 0.01 -0.03 0.00 0.00 0.03 -0.02 0.10 9 6 0.00 -0.04 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.11 10 6 -0.01 -0.04 0.00 -0.03 0.01 -0.04 -0.15 0.01 -0.05 11 6 -0.01 -0.01 0.03 0.00 0.04 -0.03 -0.08 -0.03 -0.16 12 6 0.01 -0.02 0.01 0.04 0.03 -0.02 -0.03 -0.01 -0.04 13 6 -0.01 -0.05 -0.01 0.01 -0.03 -0.04 0.01 -0.01 0.05 14 6 -0.03 -0.07 -0.08 0.02 -0.07 -0.14 0.00 -0.01 0.06 15 6 -0.03 -0.03 -0.04 0.03 -0.07 -0.08 -0.01 -0.02 -0.01 16 6 -0.06 0.00 -0.02 -0.01 -0.03 -0.06 0.00 0.00 -0.04 17 6 -0.12 -0.02 -0.02 -0.07 0.01 -0.10 0.01 0.00 -0.03 18 6 -0.11 0.02 -0.01 -0.10 0.07 -0.04 0.06 0.04 -0.05 19 1 -0.04 -0.08 0.02 -0.03 -0.07 0.00 0.07 -0.03 0.04 20 6 0.02 -0.04 0.01 0.03 -0.04 0.03 0.00 -0.04 0.14 21 16 0.08 -0.03 0.01 0.11 0.01 -0.01 -0.09 -0.12 0.06 22 6 0.24 0.10 -0.07 -0.09 -0.10 0.19 -0.02 -0.05 0.07 23 6 0.14 0.16 0.01 -0.03 -0.10 0.12 0.04 0.06 -0.07 24 16 0.00 0.00 0.03 0.06 0.10 0.02 0.10 0.12 -0.07 25 1 0.02 0.04 -0.03 0.00 0.01 0.08 0.02 0.04 -0.03 26 1 0.03 -0.01 -0.02 -0.05 0.06 0.06 0.13 0.03 -0.02 27 1 -0.04 0.08 0.03 -0.06 0.08 0.08 0.07 0.05 -0.08 28 1 -0.04 -0.01 -0.04 -0.02 0.01 -0.04 0.05 -0.05 0.10 29 1 -0.03 -0.07 -0.04 -0.04 -0.02 -0.02 -0.10 0.07 0.20 30 1 0.03 0.08 0.02 0.09 -0.09 0.06 -0.06 0.03 -0.09 31 1 0.02 0.11 0.05 0.04 -0.03 0.14 0.02 0.07 -0.12 32 1 0.05 0.06 0.00 0.06 -0.06 0.08 0.03 0.01 -0.04 33 1 -0.10 0.11 0.03 0.01 -0.03 0.00 -0.05 0.05 -0.13 34 1 -0.15 0.09 0.03 -0.06 0.03 -0.03 -0.02 0.07 -0.12 35 1 -0.09 0.15 0.05 -0.03 0.04 0.07 0.01 0.09 -0.14 36 1 0.01 -0.07 0.01 -0.03 -0.02 -0.02 -0.25 0.03 -0.03 37 1 -0.02 -0.05 -0.02 -0.05 0.01 -0.06 -0.17 0.00 -0.08 38 1 0.01 0.02 0.05 0.01 0.06 -0.02 -0.15 -0.05 -0.26 39 1 -0.05 0.01 0.03 -0.02 0.06 -0.04 0.04 -0.03 -0.20 40 1 -0.06 -0.04 -0.13 -0.01 -0.01 -0.22 0.03 -0.03 0.09 41 1 -0.01 -0.13 -0.10 0.06 -0.16 -0.18 -0.04 0.02 0.08 42 1 0.01 -0.02 -0.03 0.06 -0.09 -0.05 -0.04 -0.03 -0.01 43 1 -0.17 -0.01 -0.01 -0.08 0.01 -0.13 -0.05 0.01 -0.03 44 1 -0.12 -0.07 -0.04 -0.08 0.02 -0.14 0.02 -0.06 0.00 45 1 -0.11 0.00 -0.01 -0.13 0.09 -0.05 0.10 0.04 -0.02 46 1 -0.14 0.06 0.00 -0.12 0.09 -0.03 0.06 0.06 -0.09 47 1 0.00 -0.04 0.02 0.00 -0.04 0.06 -0.04 -0.06 0.17 48 1 0.03 -0.03 -0.01 0.06 -0.03 0.00 0.02 -0.03 0.12 49 1 0.03 -0.03 0.03 0.06 -0.05 0.05 0.04 -0.07 0.16 50 1 0.34 0.00 -0.14 -0.22 0.05 0.30 0.05 -0.01 0.18 51 1 0.32 0.24 -0.09 -0.13 -0.29 0.26 -0.08 -0.11 0.07 52 1 0.19 0.19 -0.01 -0.09 -0.09 0.19 0.11 0.12 -0.06 53 1 0.10 0.26 0.07 0.02 -0.21 0.04 -0.03 0.04 -0.18 4 5 6 A A A Frequencies -- 107.2802 139.0236 163.1593 Red. masses -- 3.9466 4.5445 4.0512 Frc consts -- 0.0268 0.0518 0.0635 IR Inten -- 2.7794 2.9950 1.4512 Dip. str. -- 103.3556 85.9442 35.4840 Rot. str. -- -1.5773 -9.3121 5.9742 E-M angle -- 97.5871 108.5248 66.5477 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.10 0.04 0.02 -0.18 0.20 0.02 -0.10 0.09 2 6 0.05 -0.06 -0.12 0.04 -0.03 0.10 0.01 0.01 -0.04 3 6 0.03 -0.04 -0.04 0.02 -0.01 0.01 0.01 0.02 -0.02 4 6 -0.06 0.01 0.06 0.04 0.03 -0.11 -0.04 0.00 -0.05 5 6 0.06 0.15 -0.07 -0.06 -0.10 0.01 0.22 0.01 0.04 6 6 -0.04 0.11 0.08 -0.09 -0.02 -0.12 0.11 0.00 0.10 7 6 0.01 0.05 0.00 -0.05 -0.06 -0.02 0.11 0.01 -0.01 8 6 0.04 -0.07 -0.02 0.03 -0.04 0.12 -0.01 -0.02 0.03 9 6 -0.03 -0.04 0.02 0.06 0.08 0.02 -0.02 0.02 0.01 10 6 -0.02 0.09 0.08 0.06 -0.02 -0.05 -0.04 -0.03 -0.03 11 6 -0.02 0.08 0.07 0.04 0.04 0.03 -0.03 0.00 -0.01 12 6 0.01 0.03 0.01 0.02 0.04 0.02 -0.04 0.02 0.00 13 6 0.00 -0.02 0.02 0.03 0.06 0.03 -0.01 0.03 0.01 14 6 0.02 -0.05 -0.03 -0.02 0.06 -0.05 0.05 0.00 0.01 15 6 0.02 -0.03 0.02 -0.03 0.06 -0.07 0.06 -0.05 -0.06 16 6 -0.01 -0.01 0.03 -0.05 -0.07 0.00 0.10 -0.01 -0.10 17 6 -0.03 -0.08 0.06 -0.08 -0.11 0.02 0.04 0.01 -0.13 18 6 0.00 -0.10 0.03 0.01 -0.02 0.00 -0.01 0.03 -0.07 19 1 -0.03 -0.04 0.03 0.03 0.02 0.05 0.00 0.03 0.01 20 6 -0.07 -0.08 0.01 0.11 0.16 0.00 0.02 0.03 0.03 21 16 0.03 0.11 -0.06 0.00 0.09 -0.02 -0.07 0.01 0.01 22 6 -0.11 -0.01 -0.01 -0.06 0.03 -0.04 -0.02 0.04 -0.02 23 6 -0.05 -0.08 -0.03 -0.04 -0.04 -0.02 -0.08 0.02 0.06 24 16 0.03 0.00 -0.03 0.00 -0.02 -0.01 -0.14 -0.03 0.04 25 1 0.03 0.02 -0.22 0.03 -0.07 0.14 -0.01 0.05 -0.08 26 1 0.11 -0.17 -0.18 0.06 0.04 0.13 0.06 -0.03 -0.07 27 1 0.04 -0.05 -0.06 0.04 0.02 -0.01 -0.01 0.02 0.03 28 1 -0.11 0.01 0.09 0.01 0.13 -0.19 -0.04 0.05 -0.09 29 1 -0.08 -0.01 0.06 0.02 -0.07 -0.19 -0.05 -0.04 -0.07 30 1 0.06 0.24 -0.03 -0.14 -0.16 -0.02 0.33 0.01 0.04 31 1 0.06 0.16 -0.08 -0.02 -0.02 -0.02 0.20 0.01 0.15 32 1 0.08 0.15 -0.16 -0.01 -0.14 0.11 0.24 0.00 -0.03 33 1 -0.06 0.18 0.11 -0.15 -0.07 -0.15 0.34 -0.09 0.10 34 1 -0.09 0.05 0.13 -0.10 0.01 -0.16 -0.01 0.07 -0.03 35 1 -0.02 0.14 0.06 -0.05 0.04 -0.14 0.03 0.01 0.34 36 1 0.03 0.12 0.04 0.09 -0.08 -0.02 -0.03 -0.05 -0.02 37 1 -0.04 0.12 0.14 0.06 -0.04 -0.10 -0.04 -0.04 -0.06 38 1 0.00 0.12 0.09 0.07 0.04 0.08 -0.03 -0.01 -0.01 39 1 -0.06 0.05 0.11 -0.01 0.07 0.02 -0.03 0.02 -0.02 40 1 -0.01 -0.01 -0.08 -0.02 0.09 -0.08 0.11 0.01 0.03 41 1 0.05 -0.10 -0.06 -0.05 0.01 -0.05 0.02 0.04 0.03 42 1 0.05 -0.01 0.02 -0.02 0.13 -0.11 0.02 -0.08 -0.06 43 1 -0.07 -0.07 0.12 -0.18 -0.08 0.02 0.03 0.02 -0.13 44 1 -0.03 -0.13 0.06 -0.06 -0.20 0.05 0.03 0.01 -0.17 45 1 0.03 -0.16 0.02 0.08 -0.02 0.05 -0.06 0.06 -0.09 46 1 -0.01 -0.09 0.04 0.00 0.04 -0.07 -0.03 0.04 -0.05 47 1 -0.11 -0.10 0.00 0.11 0.14 -0.04 -0.11 -0.05 0.02 48 1 -0.10 -0.04 0.01 0.14 0.19 -0.04 0.05 0.15 -0.07 49 1 -0.04 -0.11 0.01 0.11 0.20 0.06 0.14 0.00 0.15 50 1 -0.20 0.06 0.01 -0.10 0.04 -0.06 0.00 -0.02 -0.10 51 1 -0.15 -0.09 0.00 -0.08 0.02 -0.05 0.03 0.12 -0.03 52 1 -0.10 -0.11 -0.03 -0.07 -0.08 -0.03 -0.10 0.00 0.06 53 1 -0.01 -0.13 -0.05 0.00 -0.06 0.00 -0.05 0.04 0.12 7 8 9 A A A Frequencies -- 168.1801 183.4706 195.7341 Red. masses -- 5.8804 3.9495 1.8740 Frc consts -- 0.0980 0.0783 0.0423 IR Inten -- 0.4260 0.2415 1.1220 Dip. str. -- 10.1062 5.2516 22.8684 Rot. str. -- -1.0353 -1.1487 -3.8571 E-M angle -- 113.7719 114.8029 120.6033 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.01 -0.09 0.07 0.10 -0.09 -0.05 0.09 -0.04 2 6 -0.01 -0.01 -0.03 0.05 -0.03 0.00 -0.03 0.01 0.04 3 6 -0.04 0.01 -0.01 0.06 -0.03 0.04 0.03 -0.03 -0.02 4 6 0.00 -0.07 -0.09 0.08 0.05 0.06 -0.04 -0.03 -0.07 5 6 0.05 -0.01 0.02 0.13 -0.06 0.11 0.03 0.06 -0.06 6 6 0.00 0.00 0.02 -0.15 0.12 -0.06 -0.04 0.05 -0.01 7 6 0.00 0.00 -0.01 0.01 -0.04 0.04 0.01 0.00 -0.01 8 6 0.00 -0.04 -0.05 0.06 0.04 -0.06 -0.04 0.02 0.01 9 6 0.01 -0.04 -0.04 0.03 0.03 -0.03 -0.01 -0.02 0.01 10 6 0.08 -0.07 0.03 0.06 0.07 0.01 -0.03 -0.05 -0.04 11 6 0.03 0.01 0.15 0.03 -0.02 -0.05 -0.03 0.01 0.02 12 6 0.03 0.02 0.14 -0.03 0.01 -0.02 -0.01 -0.01 0.01 13 6 0.00 -0.01 0.08 -0.01 0.01 -0.03 -0.01 -0.03 0.01 14 6 0.00 -0.03 0.03 0.01 -0.02 -0.05 0.00 -0.03 0.02 15 6 0.00 -0.05 -0.04 0.01 -0.07 -0.03 -0.01 -0.04 0.03 16 6 0.01 -0.01 -0.07 -0.02 -0.14 0.03 0.00 -0.03 0.02 17 6 -0.04 0.01 -0.09 -0.05 -0.15 0.03 0.03 -0.03 0.03 18 6 -0.09 0.02 -0.05 0.03 -0.05 0.03 0.09 -0.02 0.00 19 1 -0.09 0.02 0.10 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 20 6 -0.02 0.01 -0.10 0.00 0.00 -0.04 0.07 -0.01 0.05 21 16 -0.15 0.05 0.16 -0.08 -0.03 0.02 0.01 0.02 -0.01 22 6 -0.10 0.04 -0.01 -0.01 0.03 0.03 0.00 0.01 0.00 23 6 0.03 0.06 -0.17 -0.03 0.08 0.01 0.00 0.01 0.00 24 16 0.20 0.01 0.02 -0.06 0.05 0.01 0.00 0.00 0.01 25 1 0.01 0.00 -0.03 0.06 -0.03 0.00 -0.05 -0.05 0.10 26 1 -0.01 -0.01 -0.03 0.00 -0.04 0.00 -0.05 0.07 0.07 27 1 -0.05 0.04 0.03 0.07 -0.03 0.04 0.03 -0.07 -0.05 28 1 -0.08 0.03 -0.13 0.12 -0.05 0.12 -0.05 0.04 -0.12 29 1 0.01 -0.16 -0.19 0.11 0.14 0.13 -0.06 -0.10 -0.11 30 1 0.12 -0.02 0.02 0.22 -0.11 0.10 -0.31 0.02 -0.10 31 1 0.03 -0.02 0.08 0.12 -0.03 0.23 0.18 0.33 -0.26 32 1 0.05 -0.01 -0.01 0.16 -0.08 0.08 0.24 -0.12 0.13 33 1 0.06 -0.02 0.02 -0.30 0.10 -0.09 0.12 -0.12 -0.06 34 1 -0.05 0.02 -0.01 -0.23 0.10 -0.07 -0.19 0.16 -0.21 35 1 -0.02 0.02 0.10 -0.06 0.29 -0.12 -0.08 0.15 0.23 36 1 0.17 -0.13 0.04 0.03 0.14 -0.03 -0.01 -0.10 -0.01 37 1 0.08 -0.07 0.02 0.09 0.08 0.07 -0.04 -0.06 -0.08 38 1 0.08 0.02 0.24 -0.01 -0.08 -0.09 0.00 0.03 0.06 39 1 -0.06 0.05 0.15 0.11 -0.06 -0.05 -0.08 0.04 0.01 40 1 0.04 -0.01 0.02 0.03 0.00 -0.07 0.00 -0.03 0.03 41 1 -0.03 -0.04 0.04 0.02 -0.02 -0.06 0.01 -0.02 0.02 42 1 -0.03 -0.06 -0.04 0.03 -0.04 -0.04 -0.01 -0.05 0.04 43 1 -0.04 0.01 -0.10 -0.13 -0.13 0.00 0.01 -0.03 0.02 44 1 -0.05 0.01 -0.13 -0.04 -0.21 0.05 0.04 -0.05 0.07 45 1 -0.12 0.03 -0.08 0.09 -0.05 0.07 0.13 0.00 0.04 46 1 -0.10 0.02 -0.03 0.01 0.01 -0.03 0.11 -0.02 -0.05 47 1 -0.06 -0.05 -0.15 -0.02 -0.01 -0.04 -0.06 -0.08 0.07 48 1 -0.04 0.09 -0.12 -0.02 0.01 -0.03 0.14 0.10 -0.07 49 1 0.01 0.01 -0.05 0.02 -0.02 -0.05 0.20 -0.03 0.20 50 1 -0.03 0.06 0.09 0.03 0.02 0.04 -0.01 0.01 0.00 51 1 -0.24 0.02 -0.07 0.00 0.04 0.03 0.00 0.01 0.00 52 1 0.16 0.07 -0.29 0.00 0.10 0.01 0.00 0.00 0.00 53 1 -0.10 0.09 -0.28 -0.06 0.10 0.01 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 203.3425 232.1892 243.1742 Red. masses -- 1.8807 1.6805 3.6122 Frc consts -- 0.0458 0.0534 0.1259 IR Inten -- 0.1775 0.5685 0.2686 Dip. str. -- 3.4823 9.7679 4.4067 Rot. str. -- -4.8078 0.3166 -1.1803 E-M angle -- 133.3768 88.1542 118.8940 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 0.02 -0.03 0.06 0.01 0.07 -0.06 -0.03 2 6 -0.02 -0.03 0.00 -0.03 -0.02 0.02 0.09 0.00 0.04 3 6 -0.04 -0.04 -0.02 -0.01 -0.05 -0.02 0.02 0.05 0.04 4 6 0.07 0.04 0.08 0.04 0.01 0.02 0.06 -0.07 -0.02 5 6 -0.04 0.03 -0.06 0.01 0.06 -0.09 -0.13 0.02 -0.02 6 6 0.02 -0.07 0.11 0.00 -0.03 0.05 0.08 -0.06 0.00 7 6 -0.03 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.02 0.03 8 6 0.00 0.02 0.01 -0.02 0.03 0.03 0.08 -0.06 -0.02 9 6 0.01 0.04 0.01 0.02 0.02 0.02 0.06 -0.07 -0.02 10 6 0.05 0.05 0.04 0.02 -0.01 -0.01 0.05 -0.04 -0.04 11 6 0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.03 -0.03 -0.02 12 6 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.01 13 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.01 14 6 -0.01 0.01 -0.06 0.00 -0.02 -0.06 0.02 -0.11 -0.08 15 6 -0.01 0.03 -0.06 0.01 -0.01 -0.04 0.03 -0.06 0.06 16 6 -0.02 0.00 -0.03 0.00 -0.02 -0.02 0.00 0.04 0.05 17 6 -0.06 -0.05 -0.01 0.01 -0.02 -0.03 -0.01 0.06 0.03 18 6 -0.04 -0.03 -0.02 -0.04 -0.06 -0.01 -0.01 0.06 0.03 19 1 0.01 -0.01 0.00 0.00 -0.03 0.02 -0.03 -0.10 0.03 20 6 0.00 0.04 0.00 0.08 0.03 0.07 0.06 -0.09 -0.01 21 16 -0.01 -0.03 0.01 -0.02 0.01 0.01 -0.07 0.05 -0.03 22 6 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.08 0.08 0.04 23 6 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.07 0.13 -0.01 24 16 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.08 0.07 0.02 25 1 -0.03 -0.03 0.00 -0.06 -0.04 0.02 0.16 0.00 0.07 26 1 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.07 0.03 0.06 27 1 -0.03 -0.02 -0.02 -0.02 -0.04 -0.01 0.03 0.10 0.05 28 1 0.10 -0.04 0.13 0.07 -0.01 0.01 0.06 -0.08 -0.01 29 1 0.10 0.12 0.13 0.04 0.03 0.03 0.04 -0.06 0.01 30 1 -0.21 0.04 -0.06 -0.02 0.14 -0.05 -0.38 0.00 -0.05 31 1 0.03 0.14 -0.18 0.03 0.07 -0.14 -0.04 0.12 -0.23 32 1 0.04 -0.04 0.02 0.03 0.05 -0.14 -0.06 -0.04 0.14 33 1 0.41 -0.28 0.08 -0.31 0.32 0.16 0.12 -0.09 -0.01 34 1 -0.16 0.09 -0.15 0.21 -0.26 0.43 0.15 -0.03 -0.01 35 1 -0.13 -0.06 0.54 0.10 -0.15 -0.38 0.05 -0.14 0.00 36 1 0.02 0.10 0.02 -0.01 -0.02 0.01 0.07 -0.03 -0.05 37 1 0.06 0.06 0.08 0.02 -0.02 -0.03 0.05 -0.02 -0.02 38 1 0.01 -0.04 -0.06 0.01 -0.03 -0.03 0.02 -0.07 0.00 39 1 0.10 -0.05 -0.01 0.05 -0.01 -0.03 0.03 -0.01 -0.03 40 1 -0.03 0.03 -0.08 -0.01 0.01 -0.10 -0.08 -0.04 -0.20 41 1 -0.02 -0.03 -0.06 0.01 -0.07 -0.07 0.12 -0.22 -0.15 42 1 -0.01 0.06 -0.07 0.01 -0.01 -0.04 0.08 -0.10 0.12 43 1 -0.10 -0.03 0.01 0.08 -0.03 -0.03 0.00 0.06 0.02 44 1 -0.06 -0.09 -0.02 0.00 0.05 -0.05 -0.01 0.06 0.02 45 1 -0.01 -0.02 -0.01 -0.09 -0.09 -0.06 -0.01 0.05 0.03 46 1 -0.03 -0.02 -0.05 -0.07 -0.08 0.07 -0.01 0.06 0.03 47 1 0.04 0.06 0.00 0.00 -0.01 0.09 0.14 -0.02 0.04 48 1 -0.01 0.01 0.03 0.13 0.08 -0.01 0.06 -0.21 0.05 49 1 -0.03 0.05 -0.03 0.15 0.01 0.15 -0.01 -0.09 -0.10 50 1 0.02 -0.01 0.03 0.00 0.01 0.00 -0.08 0.12 0.11 51 1 0.00 -0.02 0.01 0.00 0.03 0.00 -0.09 0.00 0.07 52 1 0.03 0.02 -0.01 0.00 0.01 -0.01 0.00 0.16 -0.05 53 1 0.00 0.01 -0.02 -0.01 0.02 0.01 -0.14 0.17 -0.04 13 14 15 A A A Frequencies -- 254.4347 262.4792 273.9182 Red. masses -- 2.3718 2.1121 2.1537 Frc consts -- 0.0905 0.0857 0.0952 IR Inten -- 1.4886 0.4813 3.1731 Dip. str. -- 23.3406 7.3153 46.2142 Rot. str. -- 8.3165 -3.4995 -6.8943 E-M angle -- 36.6334 138.3532 109.0203 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.02 -0.04 0.06 -0.02 -0.03 0.10 0.10 -0.03 2 6 0.01 -0.01 0.01 0.04 -0.05 0.03 0.04 -0.02 -0.02 3 6 -0.01 0.00 0.01 -0.03 0.00 0.03 0.01 0.00 -0.02 4 6 0.03 -0.02 0.05 -0.04 0.04 -0.05 -0.07 0.00 -0.08 5 6 -0.03 0.01 -0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.04 0.03 7 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.01 8 6 0.01 -0.02 -0.02 0.05 -0.05 -0.02 0.04 0.00 0.00 9 6 0.01 -0.03 -0.01 0.03 -0.01 -0.03 0.02 -0.01 0.02 10 6 -0.04 -0.03 -0.05 0.05 0.12 0.04 -0.03 0.02 -0.03 11 6 0.04 -0.01 -0.10 0.00 0.05 0.03 -0.04 0.04 0.01 12 6 0.04 0.03 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 13 6 0.03 0.02 0.02 0.03 0.03 -0.02 0.01 -0.02 0.00 14 6 0.03 0.02 0.04 0.00 0.07 0.09 -0.03 -0.02 -0.06 15 6 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 17 6 -0.02 -0.01 -0.01 -0.01 0.04 -0.05 -0.05 -0.03 0.04 18 6 -0.03 0.00 0.00 -0.09 0.01 -0.01 0.03 0.00 0.00 19 1 0.02 0.04 0.00 0.07 0.07 -0.06 0.00 -0.06 0.02 20 6 -0.03 -0.07 -0.01 0.05 -0.07 0.02 0.09 -0.03 0.09 21 16 -0.04 0.07 0.05 -0.01 -0.04 0.01 -0.04 -0.02 0.04 22 6 0.03 0.06 -0.12 0.02 -0.03 0.00 0.03 0.00 -0.04 23 6 -0.02 -0.13 0.11 0.00 -0.02 0.01 -0.01 -0.05 0.04 24 16 0.04 0.03 0.03 -0.02 0.01 -0.03 0.00 0.01 0.00 25 1 0.02 -0.02 0.03 0.09 -0.06 0.06 0.06 0.00 -0.03 26 1 0.00 0.01 0.02 0.02 -0.02 0.04 0.06 -0.03 -0.03 27 1 -0.01 0.02 0.02 -0.03 0.06 0.07 0.03 0.02 -0.05 28 1 0.11 -0.12 0.10 -0.15 0.13 -0.07 -0.14 0.13 -0.16 29 1 0.04 0.07 0.14 -0.07 -0.06 -0.12 -0.13 -0.13 -0.16 30 1 -0.16 -0.01 -0.03 -0.29 -0.06 -0.04 0.32 0.07 0.06 31 1 0.02 0.08 -0.11 0.09 0.19 -0.16 -0.20 -0.29 0.22 32 1 0.02 -0.04 0.07 0.12 -0.14 0.17 -0.23 0.17 -0.23 33 1 -0.02 -0.01 -0.02 -0.10 0.03 0.02 0.14 -0.08 0.02 34 1 -0.04 0.02 -0.03 -0.01 -0.05 0.06 0.01 0.00 -0.03 35 1 -0.01 0.04 0.00 -0.01 -0.01 -0.07 -0.03 -0.08 0.13 36 1 -0.11 -0.05 -0.01 0.14 0.19 -0.05 0.03 0.01 -0.04 37 1 -0.07 -0.04 -0.12 0.07 0.16 0.17 -0.03 0.03 0.00 38 1 -0.03 -0.08 -0.18 0.02 0.09 0.05 -0.01 0.08 0.05 39 1 0.15 0.03 -0.17 -0.04 -0.01 0.08 -0.11 0.04 0.03 40 1 0.07 0.00 0.08 0.08 0.00 0.21 -0.08 0.01 -0.11 41 1 -0.01 0.06 0.06 -0.07 0.20 0.16 -0.01 -0.09 -0.08 42 1 0.00 -0.03 0.00 -0.08 -0.08 0.02 0.01 0.08 -0.03 43 1 -0.04 0.00 -0.01 0.06 0.03 -0.07 -0.11 -0.01 0.06 44 1 -0.03 -0.03 -0.03 -0.02 0.10 -0.08 -0.04 -0.10 0.05 45 1 -0.04 0.00 -0.01 -0.15 0.01 -0.06 0.09 0.01 0.05 46 1 -0.05 0.01 0.01 -0.11 0.00 0.05 0.04 0.02 -0.06 47 1 -0.03 -0.07 -0.01 -0.16 -0.19 0.07 0.10 0.01 0.16 48 1 -0.06 -0.08 0.02 0.09 0.09 -0.10 0.16 -0.10 0.06 49 1 -0.03 -0.09 -0.05 0.24 -0.17 0.17 0.09 -0.03 0.10 50 1 0.04 -0.09 -0.35 0.03 -0.04 -0.01 0.05 -0.07 -0.14 51 1 0.13 0.28 -0.16 0.03 -0.01 0.00 0.07 0.11 -0.07 52 1 -0.25 -0.28 0.17 -0.01 -0.01 0.04 -0.09 -0.10 0.07 53 1 0.21 -0.24 0.25 0.02 -0.03 0.02 0.07 -0.09 0.09 16 17 18 A A A Frequencies -- 277.7370 290.6036 304.2601 Red. masses -- 2.5106 2.5049 3.0215 Frc consts -- 0.1141 0.1246 0.1648 IR Inten -- 3.2577 4.3918 0.8619 Dip. str. -- 46.7935 60.2905 11.3016 Rot. str. -- 5.2356 18.8967 4.1339 E-M angle -- 73.2856 58.7723 59.9619 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.03 -0.03 0.16 0.07 0.04 -0.08 -0.09 0.05 2 6 0.01 -0.04 0.00 0.04 -0.05 -0.05 -0.06 0.00 -0.03 3 6 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 4 6 0.06 -0.06 0.03 0.03 0.00 0.01 0.07 -0.01 0.01 5 6 0.01 -0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.02 0.01 6 6 -0.05 0.00 0.03 -0.04 -0.03 0.02 -0.05 0.01 -0.02 7 6 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 -0.03 0.00 -0.03 8 6 0.02 -0.03 0.00 0.06 0.01 0.01 -0.06 0.01 0.00 9 6 0.03 -0.04 0.02 -0.01 0.04 0.04 0.00 0.00 -0.03 10 6 0.01 -0.08 -0.03 -0.04 -0.07 -0.05 0.13 0.05 0.06 11 6 0.03 -0.05 -0.03 -0.03 -0.04 -0.03 0.04 -0.04 0.05 12 6 0.00 -0.02 0.00 -0.03 -0.01 0.03 -0.03 -0.03 -0.03 13 6 0.02 0.00 0.03 -0.04 0.00 0.05 -0.04 -0.05 -0.04 14 6 -0.03 0.06 0.16 -0.06 -0.03 -0.02 -0.06 -0.05 -0.01 15 6 -0.06 0.04 -0.02 -0.05 -0.05 0.05 -0.06 -0.03 0.07 16 6 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.03 0.03 0.02 17 6 -0.02 -0.01 -0.03 0.04 0.09 -0.02 0.12 0.10 0.02 18 6 -0.04 -0.02 -0.03 -0.04 0.01 0.00 0.04 -0.04 0.01 19 1 0.07 0.04 -0.02 -0.05 -0.04 0.08 -0.05 -0.06 -0.03 20 6 0.07 -0.06 0.06 -0.06 0.09 -0.04 0.08 0.01 0.02 21 16 0.04 0.07 -0.07 0.03 0.02 -0.02 -0.04 -0.02 -0.03 22 6 -0.04 0.04 0.04 0.01 0.00 -0.02 0.01 0.02 -0.05 23 6 -0.01 0.07 -0.03 0.01 -0.02 -0.01 -0.02 -0.03 0.05 24 16 -0.01 0.02 0.01 0.02 0.00 0.00 0.03 0.11 -0.02 25 1 0.02 -0.04 0.01 0.03 0.02 -0.13 -0.09 0.00 -0.05 26 1 0.03 -0.02 0.01 0.07 -0.15 -0.10 -0.04 -0.01 -0.04 27 1 -0.01 0.01 -0.04 -0.01 0.04 0.03 -0.02 -0.08 -0.08 28 1 0.13 -0.12 0.05 0.11 -0.03 -0.01 0.03 -0.04 0.04 29 1 0.06 0.01 0.09 0.03 0.05 0.05 0.11 0.01 -0.01 30 1 0.30 0.05 0.04 -0.06 -0.05 0.02 0.26 0.00 0.04 31 1 -0.11 -0.21 0.19 0.02 0.04 0.03 -0.05 -0.13 0.20 32 1 -0.13 0.11 -0.20 0.05 -0.08 0.07 -0.03 0.05 -0.12 33 1 0.05 -0.04 0.03 -0.01 -0.04 0.02 0.04 -0.08 -0.04 34 1 -0.14 0.03 -0.04 -0.05 -0.02 0.00 -0.13 0.07 -0.12 35 1 -0.08 0.03 0.16 -0.05 -0.03 0.06 -0.08 0.06 0.12 36 1 -0.04 -0.10 0.00 -0.10 -0.11 0.00 0.20 0.13 -0.03 37 1 -0.01 -0.09 -0.09 -0.04 -0.11 -0.13 0.17 0.08 0.19 38 1 0.01 -0.09 -0.05 -0.05 -0.07 -0.03 0.05 -0.07 0.09 39 1 0.06 -0.02 -0.07 -0.01 0.01 -0.07 0.02 -0.09 0.09 40 1 0.08 -0.06 0.34 -0.10 0.03 -0.11 -0.11 -0.05 -0.03 41 1 -0.18 0.24 0.27 0.01 -0.13 -0.08 0.01 -0.06 -0.05 42 1 -0.13 0.04 -0.06 -0.05 -0.12 0.10 -0.03 -0.08 0.11 43 1 -0.02 -0.01 -0.02 0.20 0.05 -0.07 0.29 0.06 0.00 44 1 -0.02 -0.01 -0.03 0.03 0.24 -0.03 0.11 0.27 0.04 45 1 -0.05 -0.03 -0.04 -0.09 0.02 -0.03 -0.02 -0.05 -0.04 46 1 -0.04 -0.03 -0.01 -0.02 -0.04 0.05 0.07 -0.12 0.08 47 1 0.06 -0.04 0.11 -0.33 -0.15 -0.17 0.00 -0.03 0.05 48 1 0.11 -0.08 0.04 -0.07 0.46 -0.22 0.14 0.06 -0.07 49 1 0.09 -0.07 0.08 0.18 0.02 0.20 0.16 -0.01 0.11 50 1 -0.09 0.12 0.13 0.00 0.00 -0.04 0.02 -0.04 -0.13 51 1 -0.08 -0.08 0.08 0.01 0.01 -0.02 0.08 0.10 -0.05 52 1 0.05 0.10 -0.06 -0.01 -0.04 0.00 -0.14 -0.09 0.10 53 1 -0.07 0.10 -0.06 0.03 -0.03 0.01 0.09 -0.11 0.09 19 20 21 A A A Frequencies -- 306.2357 318.3453 338.5774 Red. masses -- 1.8876 1.9375 2.0933 Frc consts -- 0.1043 0.1157 0.1414 IR Inten -- 0.7595 0.0727 2.3126 Dip. str. -- 9.8941 0.9108 27.2484 Rot. str. -- 1.7000 -0.8788 4.9132 E-M angle -- 83.4983 115.5310 34.0409 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.05 0.02 0.03 0.00 0.01 -0.02 -0.02 0.00 2 6 0.02 -0.01 0.04 0.00 -0.06 0.01 0.03 -0.02 0.18 3 6 0.01 0.00 0.02 -0.02 -0.05 -0.01 0.03 -0.01 0.01 4 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.01 0.00 0.01 -0.01 5 6 0.02 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.06 -0.07 6 6 -0.01 0.00 0.06 -0.11 0.05 0.01 -0.06 0.02 0.08 7 6 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 8 6 0.02 0.00 0.03 0.01 -0.03 0.01 0.03 -0.04 0.04 9 6 0.00 -0.01 0.02 0.01 0.01 0.00 0.02 -0.01 -0.01 10 6 0.01 -0.01 0.00 -0.04 0.00 -0.03 0.01 0.03 -0.01 11 6 -0.05 -0.01 0.04 0.01 0.03 -0.04 0.02 0.01 -0.02 12 6 -0.04 -0.02 -0.01 0.03 0.02 0.00 0.01 0.02 0.00 13 6 -0.03 -0.04 0.03 0.03 0.02 -0.01 0.01 0.01 0.01 14 6 -0.01 -0.04 0.08 0.01 0.03 -0.07 0.00 0.00 -0.02 15 6 -0.02 -0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 -0.01 16 6 0.00 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 17 6 0.00 -0.01 -0.05 0.12 0.10 -0.03 0.05 0.02 -0.03 18 6 -0.01 0.02 -0.02 -0.01 -0.05 0.00 0.09 0.06 -0.03 19 1 0.00 -0.04 0.02 0.02 0.01 0.00 0.00 0.01 0.02 20 6 -0.01 0.09 -0.05 0.02 -0.03 0.03 -0.09 -0.03 -0.08 21 16 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 0.01 22 6 0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.01 23 6 -0.01 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 24 16 0.01 0.06 -0.03 -0.01 -0.05 0.02 -0.01 -0.01 -0.01 25 1 0.04 -0.01 0.05 0.00 -0.06 0.01 0.07 -0.15 0.32 26 1 0.02 0.01 0.05 0.01 -0.05 0.01 -0.03 0.18 0.28 27 1 0.01 0.03 0.03 -0.01 -0.04 -0.02 0.05 0.02 -0.02 28 1 -0.05 0.03 -0.06 -0.03 0.03 -0.02 -0.02 0.02 -0.02 29 1 -0.03 -0.08 -0.07 -0.05 -0.01 -0.02 -0.01 -0.02 -0.02 30 1 -0.07 0.05 -0.02 -0.04 -0.03 0.00 0.22 0.21 0.01 31 1 0.06 0.08 -0.10 0.02 0.03 0.00 -0.15 -0.19 0.03 32 1 0.06 -0.01 0.00 0.03 -0.04 0.04 -0.20 0.21 -0.30 33 1 -0.05 0.09 0.09 -0.07 -0.01 -0.01 -0.02 0.06 0.10 34 1 -0.01 -0.05 0.13 -0.23 0.08 -0.08 -0.12 -0.01 0.09 35 1 0.00 -0.01 0.00 -0.10 0.17 0.12 -0.07 0.04 0.12 36 1 0.05 0.00 -0.02 -0.06 -0.02 0.00 0.02 0.04 -0.02 37 1 0.03 0.00 0.04 -0.06 0.00 -0.07 0.01 0.04 0.01 38 1 0.00 0.01 0.11 -0.01 0.04 -0.07 0.00 0.00 -0.04 39 1 -0.11 -0.02 0.07 0.03 0.05 -0.05 0.04 0.01 -0.03 40 1 0.05 -0.08 0.15 -0.03 0.06 -0.12 0.01 0.02 -0.05 41 1 -0.06 0.04 0.12 0.03 -0.04 -0.10 0.01 -0.03 -0.03 42 1 -0.04 -0.03 -0.03 0.03 0.00 0.01 -0.01 -0.06 0.01 43 1 0.02 -0.02 -0.11 0.34 0.04 -0.06 0.05 0.01 -0.10 44 1 0.00 0.01 -0.05 0.10 0.31 -0.04 0.06 0.04 0.02 45 1 -0.02 0.04 -0.02 -0.12 -0.06 -0.08 0.11 0.12 0.01 46 1 -0.02 0.04 -0.02 0.00 -0.13 0.12 0.11 0.06 -0.09 47 1 0.39 0.35 -0.06 0.29 0.19 0.13 -0.23 -0.17 -0.17 48 1 -0.06 -0.26 0.19 0.00 -0.37 0.23 -0.16 0.17 -0.12 49 1 -0.36 0.26 -0.32 -0.22 0.04 -0.21 0.02 -0.10 -0.02 50 1 0.02 -0.03 -0.08 0.00 0.01 0.04 0.01 -0.01 0.01 51 1 0.06 0.04 -0.03 -0.04 -0.02 0.00 0.00 -0.01 0.00 52 1 -0.08 -0.05 0.08 0.06 0.03 -0.05 0.01 0.01 0.00 53 1 0.06 -0.08 0.05 -0.04 0.05 -0.03 -0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 356.8073 370.2897 377.1576 Red. masses -- 2.9199 3.2765 2.9714 Frc consts -- 0.2190 0.2647 0.2490 IR Inten -- 6.2780 3.9974 0.9619 Dip. str. -- 70.1936 43.0664 10.1746 Rot. str. -- -10.1859 -2.0351 2.1983 E-M angle -- 124.0763 94.5950 71.4183 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.07 0.02 0.12 0.05 -0.05 -0.03 -0.07 2 6 0.05 -0.06 0.11 -0.05 -0.06 0.00 0.04 -0.02 0.05 3 6 0.01 -0.01 -0.06 -0.05 -0.03 0.01 0.01 0.01 -0.01 4 6 -0.03 -0.06 0.08 -0.05 -0.11 -0.03 0.01 0.02 0.06 5 6 0.08 -0.03 0.07 -0.07 0.02 -0.02 0.00 0.03 -0.04 6 6 0.03 0.02 0.01 -0.01 0.07 -0.10 0.05 0.01 -0.10 7 6 0.00 0.04 -0.04 0.03 0.02 0.01 0.02 0.03 -0.02 8 6 0.03 -0.09 0.00 -0.04 -0.04 0.10 0.02 -0.03 -0.02 9 6 0.00 -0.08 0.03 -0.03 -0.06 0.09 0.03 -0.03 0.00 10 6 -0.05 -0.03 0.06 0.07 -0.01 0.05 -0.06 0.09 -0.03 11 6 -0.05 -0.02 0.05 0.10 -0.03 -0.02 -0.06 0.07 -0.03 12 6 -0.02 -0.03 0.01 0.04 0.01 -0.02 -0.01 0.03 0.01 13 6 0.01 -0.03 0.03 0.07 0.01 0.05 -0.01 -0.05 0.05 14 6 -0.05 0.02 -0.05 0.13 -0.03 0.01 0.01 -0.10 0.05 15 6 -0.02 0.21 -0.09 0.13 0.02 -0.03 0.00 -0.07 0.06 16 6 0.00 0.10 -0.04 0.07 0.06 -0.01 0.01 0.01 0.01 17 6 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 18 6 0.02 -0.05 -0.01 -0.09 -0.06 0.02 -0.11 -0.08 0.03 19 1 0.00 -0.05 0.04 0.09 0.01 0.04 -0.03 -0.07 0.06 20 6 -0.01 0.02 -0.04 -0.08 0.05 0.00 0.11 0.14 -0.05 21 16 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.03 0.03 0.07 22 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 23 6 -0.02 0.00 0.01 -0.02 0.02 0.02 0.02 -0.01 -0.01 24 16 0.00 0.04 0.00 -0.02 0.03 0.00 -0.04 -0.03 -0.05 25 1 0.10 -0.22 0.29 -0.11 -0.03 -0.06 0.07 -0.09 0.13 26 1 0.01 0.19 0.23 0.04 -0.11 -0.03 0.01 0.09 0.10 27 1 0.04 0.01 -0.10 -0.06 -0.03 0.05 0.02 0.05 0.01 28 1 -0.01 -0.10 0.10 -0.17 0.04 -0.11 0.08 -0.08 0.11 29 1 -0.04 -0.03 0.12 -0.06 -0.26 -0.17 -0.03 0.09 0.19 30 1 -0.03 -0.20 -0.02 -0.01 0.06 0.00 0.16 0.08 0.00 31 1 0.14 0.16 0.09 -0.12 -0.12 -0.03 -0.07 -0.10 0.04 32 1 0.19 -0.14 0.26 -0.17 0.10 -0.07 -0.08 0.10 -0.15 33 1 -0.01 0.10 0.04 -0.02 -0.09 -0.17 0.14 -0.14 -0.15 34 1 0.08 -0.03 0.10 -0.10 0.16 -0.25 0.02 0.11 -0.23 35 1 0.04 -0.02 -0.07 0.01 0.20 -0.01 0.02 0.03 0.03 36 1 -0.05 -0.02 0.05 0.18 0.05 -0.03 -0.08 0.12 -0.04 37 1 -0.07 -0.01 0.06 0.01 0.07 0.17 -0.06 0.10 0.00 38 1 -0.03 0.02 0.07 0.05 -0.06 -0.08 -0.06 0.07 -0.03 39 1 -0.09 -0.03 0.07 0.17 -0.07 -0.02 -0.06 0.07 -0.04 40 1 -0.14 0.03 -0.11 0.15 -0.01 -0.01 0.01 -0.09 0.05 41 1 -0.09 -0.10 -0.07 0.10 -0.06 0.02 0.02 -0.08 0.05 42 1 0.01 0.29 -0.13 0.16 0.06 -0.04 0.02 -0.02 0.04 43 1 0.04 0.02 0.09 0.00 0.01 0.07 0.08 -0.02 0.05 44 1 0.02 0.01 0.01 -0.03 0.00 -0.08 -0.03 0.08 -0.05 45 1 0.01 -0.08 -0.03 -0.13 -0.07 -0.02 -0.20 -0.20 -0.08 46 1 0.02 -0.07 0.03 -0.09 -0.08 0.06 -0.18 -0.08 0.19 47 1 -0.03 -0.04 -0.14 -0.13 -0.06 -0.16 0.15 0.13 -0.14 48 1 0.00 0.14 -0.12 -0.14 0.22 -0.04 0.18 0.19 -0.15 49 1 0.01 0.10 0.09 -0.07 0.09 0.08 0.08 0.27 0.09 50 1 0.00 -0.01 -0.05 0.00 0.01 0.01 0.02 -0.01 0.03 51 1 0.04 0.03 -0.01 0.04 0.00 0.03 -0.04 -0.02 -0.01 52 1 -0.04 -0.01 0.02 -0.02 0.02 0.03 0.02 0.01 0.02 53 1 0.01 -0.02 0.02 -0.01 0.02 0.03 0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 386.2004 395.1140 416.7394 Red. masses -- 2.3535 5.2679 2.6276 Frc consts -- 0.2068 0.4845 0.2689 IR Inten -- 0.9301 2.6324 1.1724 Dip. str. -- 9.6081 26.5790 11.2228 Rot. str. -- 0.0045 4.7698 3.2462 E-M angle -- 89.8885 69.9026 70.8277 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.01 0.02 0.04 0.04 0.01 0.04 0.03 2 6 0.03 0.01 0.01 -0.07 -0.01 -0.07 0.01 -0.03 0.08 3 6 0.03 0.00 0.02 -0.06 -0.01 -0.05 -0.01 0.00 0.01 4 6 0.07 0.02 0.04 0.04 -0.14 0.01 0.01 0.01 -0.06 5 6 -0.04 0.01 -0.03 0.01 -0.04 0.07 0.17 0.07 -0.03 6 6 -0.01 0.02 -0.02 -0.03 -0.01 0.08 0.08 -0.06 -0.12 7 6 0.02 -0.01 0.01 -0.05 0.01 -0.02 0.00 0.00 -0.01 8 6 0.02 0.04 -0.01 -0.04 -0.03 0.04 0.01 0.01 0.05 9 6 0.02 0.04 0.00 -0.02 -0.09 0.04 0.00 0.04 0.01 10 6 -0.01 -0.14 0.00 0.08 -0.02 -0.02 0.06 -0.02 -0.02 11 6 -0.01 0.07 0.15 0.11 0.05 -0.03 0.04 -0.04 -0.03 12 6 0.01 0.02 0.00 0.04 0.07 -0.02 -0.02 0.00 0.01 13 6 0.01 0.04 -0.01 0.00 -0.04 0.03 -0.03 0.04 0.01 14 6 0.03 0.04 -0.02 -0.02 -0.05 0.02 -0.09 0.05 -0.02 15 6 0.04 0.01 -0.02 -0.03 0.03 -0.01 -0.08 0.01 0.06 16 6 0.03 -0.02 0.00 -0.03 0.06 -0.02 -0.04 0.01 0.02 17 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.04 0.00 0.03 18 6 -0.05 -0.04 0.03 0.11 0.06 -0.05 -0.08 -0.05 0.03 19 1 0.02 0.04 -0.01 -0.02 -0.04 0.04 -0.02 0.02 0.02 20 6 -0.03 -0.05 0.02 -0.01 -0.01 -0.01 -0.09 -0.09 0.01 21 16 0.00 -0.04 0.01 0.06 0.06 0.16 0.02 0.02 0.02 22 6 0.01 -0.04 -0.03 0.02 -0.04 0.03 0.01 0.00 0.00 23 6 -0.03 -0.01 -0.01 0.03 -0.02 -0.03 0.02 -0.01 -0.01 24 16 -0.05 0.06 -0.08 -0.12 0.02 -0.20 -0.01 0.01 -0.03 25 1 0.01 0.01 0.00 -0.10 0.05 -0.14 0.00 -0.07 0.12 26 1 0.01 0.00 0.01 0.02 -0.09 -0.12 0.01 0.06 0.12 27 1 0.02 0.02 0.04 -0.05 -0.07 -0.10 0.00 0.04 0.02 28 1 0.17 -0.04 0.05 0.04 -0.16 0.02 -0.04 0.08 -0.10 29 1 0.10 0.11 0.08 0.04 -0.12 0.03 0.02 -0.06 -0.14 30 1 -0.02 0.05 0.00 -0.09 -0.18 0.00 0.22 0.14 0.01 31 1 -0.06 -0.08 -0.06 0.07 0.13 0.08 0.19 0.19 0.06 32 1 -0.10 0.06 -0.06 0.13 -0.15 0.22 0.28 0.00 -0.15 33 1 0.03 -0.04 -0.04 -0.11 0.15 0.13 0.11 -0.18 -0.16 34 1 -0.07 0.05 -0.09 0.04 -0.11 0.23 0.18 0.03 -0.18 35 1 -0.01 0.08 0.06 -0.01 -0.09 -0.07 0.05 -0.13 -0.10 36 1 -0.10 -0.37 0.20 0.15 -0.03 -0.05 0.07 0.00 -0.04 37 1 -0.05 -0.24 -0.29 -0.03 0.06 0.01 0.08 -0.02 0.00 38 1 0.14 0.19 0.35 0.10 0.00 -0.02 0.00 -0.11 -0.06 39 1 -0.28 0.10 0.22 0.12 0.07 -0.04 0.11 -0.04 -0.05 40 1 0.05 0.05 -0.03 -0.02 -0.06 0.03 -0.15 0.10 -0.10 41 1 0.04 0.04 -0.02 -0.06 -0.06 0.04 -0.01 -0.05 -0.08 42 1 0.03 0.00 -0.02 0.00 0.03 0.00 -0.09 -0.06 0.09 43 1 0.07 -0.03 -0.01 -0.14 0.05 0.03 0.00 -0.01 0.07 44 1 0.00 0.04 -0.05 0.01 -0.10 0.09 -0.05 0.03 0.00 45 1 -0.11 -0.09 -0.04 0.24 0.18 0.08 -0.10 -0.10 -0.01 46 1 -0.10 -0.03 0.12 0.22 0.04 -0.24 -0.11 -0.04 0.09 47 1 -0.10 -0.08 0.06 0.02 -0.02 -0.07 -0.06 -0.04 0.09 48 1 -0.07 -0.03 0.04 -0.03 0.00 0.00 -0.19 -0.20 0.16 49 1 0.03 -0.14 -0.01 -0.05 0.03 0.00 -0.13 -0.19 -0.17 50 1 0.03 -0.08 -0.06 0.03 -0.03 0.06 0.00 0.00 0.01 51 1 0.04 0.01 -0.04 -0.08 -0.02 -0.03 -0.02 -0.01 -0.01 52 1 -0.05 0.02 0.06 -0.02 0.05 0.11 0.00 0.00 0.02 53 1 -0.01 -0.04 -0.02 0.07 -0.07 -0.04 0.03 -0.03 -0.01 28 29 30 A A A Frequencies -- 423.9703 447.6275 466.3118 Red. masses -- 2.4712 2.8056 3.4614 Frc consts -- 0.2617 0.3312 0.4435 IR Inten -- 0.2740 2.2454 2.6165 Dip. str. -- 2.5780 20.0118 22.3847 Rot. str. -- -2.0300 1.9446 -3.5775 E-M angle -- 131.4163 80.1933 99.3642 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.03 -0.04 -0.06 -0.01 -0.01 -0.05 0.01 0.00 2 6 -0.03 -0.06 -0.02 0.07 0.13 -0.04 0.03 0.07 -0.03 3 6 -0.06 -0.02 0.13 0.11 0.07 0.08 0.04 0.04 -0.01 4 6 -0.02 -0.05 0.06 -0.04 -0.05 -0.02 -0.01 -0.03 0.00 5 6 0.07 0.09 -0.06 -0.04 -0.02 -0.02 0.02 -0.02 -0.01 6 6 -0.03 -0.08 -0.08 0.01 0.01 0.03 -0.01 -0.04 0.01 7 6 -0.02 -0.09 0.08 0.04 -0.02 0.03 -0.02 0.00 -0.02 8 6 -0.01 -0.06 -0.03 0.02 0.05 0.00 0.01 0.01 0.03 9 6 -0.02 -0.05 -0.01 0.00 -0.04 0.03 0.03 -0.04 0.04 10 6 -0.04 -0.01 0.04 0.01 0.00 0.04 0.00 0.04 -0.02 11 6 0.00 0.01 0.02 0.00 -0.08 -0.03 0.07 0.08 -0.04 12 6 0.01 0.00 0.00 -0.03 -0.04 0.00 0.08 0.06 0.06 13 6 0.01 0.00 -0.01 -0.01 -0.03 0.02 0.03 -0.01 0.05 14 6 0.00 0.05 -0.03 -0.06 0.01 -0.03 -0.03 -0.02 0.02 15 6 0.01 0.08 -0.03 -0.04 0.10 -0.11 -0.04 0.00 -0.01 16 6 -0.01 -0.06 0.05 -0.02 -0.14 0.01 -0.04 -0.04 0.01 17 6 0.01 0.04 -0.01 0.08 -0.06 -0.02 0.01 -0.01 0.02 18 6 0.03 0.13 0.03 -0.02 -0.01 0.09 0.00 -0.01 0.03 19 1 0.01 0.02 -0.02 0.00 -0.04 0.03 -0.01 -0.02 0.08 20 6 0.05 0.04 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.02 21 16 0.00 -0.01 0.00 0.01 0.04 0.02 0.08 -0.06 0.01 22 6 0.00 0.00 -0.01 0.01 0.03 0.03 -0.04 -0.14 -0.15 23 6 -0.01 0.00 0.00 0.04 0.00 0.02 -0.19 0.01 -0.11 24 16 0.00 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.06 0.09 25 1 0.04 0.11 -0.15 0.03 0.22 -0.15 -0.02 0.12 -0.10 26 1 -0.03 -0.26 -0.11 0.08 -0.04 -0.12 0.09 -0.02 -0.08 27 1 -0.08 -0.02 0.19 0.11 0.06 0.08 0.05 0.04 -0.04 28 1 0.01 -0.12 0.10 -0.13 0.06 -0.07 -0.04 0.01 -0.03 29 1 -0.01 0.02 0.11 -0.06 -0.16 -0.11 -0.06 -0.09 -0.01 30 1 0.10 0.32 0.06 -0.11 0.03 0.00 0.02 -0.03 -0.01 31 1 0.09 0.10 -0.09 -0.03 -0.08 -0.14 0.04 0.04 0.02 32 1 0.14 0.07 -0.31 -0.10 0.03 -0.02 0.07 -0.05 0.00 33 1 -0.11 -0.21 -0.14 0.08 0.00 0.03 0.05 0.00 0.04 34 1 0.03 0.01 -0.17 -0.04 0.01 0.00 0.00 -0.05 0.04 35 1 0.00 -0.04 -0.11 -0.01 0.02 0.10 -0.04 -0.09 0.04 36 1 -0.04 -0.02 0.05 0.07 0.09 -0.04 0.02 0.03 -0.02 37 1 -0.07 0.01 0.03 0.03 0.04 0.16 -0.07 0.09 -0.03 38 1 0.01 0.05 0.02 -0.07 -0.15 -0.11 0.03 0.06 -0.09 39 1 -0.02 0.01 0.03 0.12 -0.11 -0.05 0.13 0.12 -0.09 40 1 -0.02 0.04 -0.02 -0.08 0.00 -0.02 -0.03 -0.01 0.01 41 1 -0.02 0.02 -0.02 -0.13 -0.02 -0.01 -0.06 -0.05 0.02 42 1 0.02 0.12 -0.05 -0.07 0.23 -0.21 -0.04 0.03 -0.02 43 1 0.00 0.03 -0.13 0.27 -0.12 -0.19 0.08 -0.03 -0.04 44 1 0.01 0.05 0.02 0.07 0.18 -0.01 0.01 0.07 0.04 45 1 0.08 0.30 0.13 -0.14 -0.14 -0.05 -0.03 -0.08 -0.03 46 1 0.12 0.12 -0.15 -0.15 0.04 0.28 -0.05 0.01 0.10 47 1 0.10 0.06 -0.04 -0.07 -0.07 -0.03 0.02 -0.02 -0.08 48 1 0.12 0.04 -0.07 -0.03 0.07 -0.03 -0.04 0.03 0.00 49 1 0.03 0.14 0.08 0.01 -0.01 0.06 -0.03 0.02 -0.03 50 1 0.00 -0.01 -0.02 -0.01 0.07 0.07 0.03 -0.31 -0.33 51 1 0.01 0.01 -0.01 -0.04 -0.01 0.03 0.12 0.10 -0.18 52 1 0.00 0.01 -0.01 -0.03 -0.03 0.06 0.08 0.17 -0.21 53 1 -0.02 0.01 -0.01 0.10 -0.05 0.03 -0.42 0.16 -0.21 31 32 33 A A A Frequencies -- 472.1749 486.9336 509.8246 Red. masses -- 3.1696 3.2043 2.8477 Frc consts -- 0.4163 0.4476 0.4361 IR Inten -- 1.4804 2.2802 6.0072 Dip. str. -- 12.5081 18.6814 47.0063 Rot. str. -- -3.9174 -16.6477 17.0736 E-M angle -- 108.2919 151.4290 59.0913 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.05 0.06 0.08 0.04 0.11 0.09 -0.01 0.02 2 6 0.00 0.06 -0.03 -0.08 -0.05 0.04 0.00 0.03 0.03 3 6 0.00 0.02 -0.01 -0.04 -0.05 0.05 0.01 0.02 -0.03 4 6 0.05 -0.01 0.00 0.06 0.01 -0.03 -0.05 -0.06 0.03 5 6 0.05 0.00 -0.01 -0.04 0.07 0.06 -0.02 0.08 0.07 6 6 -0.04 -0.07 -0.01 0.07 0.06 -0.04 0.05 -0.01 -0.02 7 6 -0.06 -0.01 -0.03 0.03 0.04 0.06 -0.06 0.07 0.00 8 6 0.01 0.04 0.09 -0.04 0.03 0.03 -0.02 0.02 -0.05 9 6 0.10 -0.05 0.04 -0.01 0.00 -0.06 -0.11 -0.01 -0.03 10 6 0.00 0.06 -0.11 0.03 0.04 -0.10 -0.02 -0.05 0.06 11 6 -0.01 0.15 0.01 -0.11 -0.02 -0.01 0.14 0.07 0.00 12 6 0.06 0.03 -0.06 -0.06 -0.05 -0.03 0.08 0.05 -0.07 13 6 0.09 -0.08 0.02 -0.05 -0.10 -0.09 -0.03 -0.01 -0.14 14 6 0.00 -0.07 0.03 -0.01 -0.06 0.01 0.00 -0.02 -0.01 15 6 -0.02 0.04 -0.04 0.02 0.07 -0.11 -0.03 -0.08 -0.06 16 6 -0.06 0.00 0.01 0.01 -0.02 -0.03 -0.10 -0.08 0.01 17 6 0.00 0.01 0.04 0.04 -0.03 -0.02 0.02 -0.01 0.02 18 6 0.00 -0.01 0.03 0.01 -0.02 0.02 0.01 -0.04 0.02 19 1 0.09 -0.11 0.04 -0.06 -0.08 -0.10 -0.05 0.01 -0.15 20 6 -0.01 -0.06 -0.10 0.00 -0.08 -0.05 -0.02 0.06 0.03 21 16 -0.08 -0.02 -0.06 0.04 0.03 0.06 -0.03 -0.01 0.00 22 6 0.02 0.06 0.06 -0.02 -0.03 -0.04 0.00 0.01 0.01 23 6 0.06 0.01 0.07 -0.05 0.00 -0.04 0.02 0.00 0.01 24 16 0.01 -0.05 0.02 0.01 0.01 0.04 0.01 -0.01 0.01 25 1 -0.12 0.15 -0.17 -0.09 -0.07 0.06 0.08 -0.11 0.21 26 1 0.11 -0.09 -0.11 -0.11 -0.02 0.05 -0.10 0.23 0.13 27 1 0.02 0.02 -0.06 -0.06 -0.09 0.06 0.03 0.00 -0.09 28 1 0.11 -0.04 0.00 0.17 -0.15 0.05 -0.08 -0.07 0.04 29 1 -0.04 0.01 0.11 0.06 0.16 0.12 0.02 -0.04 -0.02 30 1 0.06 0.00 -0.01 -0.08 0.08 0.06 0.03 0.04 0.05 31 1 0.08 0.12 0.05 -0.05 0.00 -0.02 -0.02 0.11 0.13 32 1 0.16 -0.08 -0.04 -0.11 0.12 0.08 0.01 0.06 0.08 33 1 0.01 -0.06 0.01 0.01 -0.04 -0.09 0.12 -0.06 -0.03 34 1 0.01 -0.07 0.01 0.13 0.13 -0.10 0.19 0.03 -0.02 35 1 -0.06 -0.13 0.00 0.09 0.07 -0.07 -0.02 -0.17 -0.02 36 1 0.00 -0.01 -0.06 0.07 0.16 -0.20 -0.01 -0.19 0.15 37 1 -0.06 0.07 -0.16 0.12 0.06 0.07 -0.17 -0.03 -0.10 38 1 0.13 0.28 0.19 -0.01 0.02 0.15 0.11 0.10 -0.07 39 1 -0.25 0.18 0.07 -0.26 0.00 0.03 0.18 0.05 0.01 40 1 0.01 -0.13 0.11 0.05 -0.20 0.19 0.14 -0.15 0.20 41 1 -0.11 -0.02 0.09 -0.12 0.13 0.11 -0.08 0.24 0.10 42 1 0.01 0.07 -0.05 0.02 0.18 -0.19 0.00 0.00 -0.09 43 1 0.08 -0.01 0.00 0.13 -0.05 -0.07 0.22 -0.07 -0.11 44 1 0.00 0.10 0.07 0.04 0.08 -0.01 0.02 0.21 0.10 45 1 -0.02 -0.06 0.00 0.00 0.06 0.05 0.00 -0.09 -0.01 46 1 -0.02 -0.01 0.08 0.05 -0.04 -0.04 -0.01 -0.03 0.07 47 1 -0.03 -0.14 -0.24 -0.08 -0.11 -0.03 0.01 0.09 0.05 48 1 -0.17 0.06 -0.02 -0.03 -0.04 -0.04 0.08 0.03 -0.05 49 1 -0.04 -0.08 -0.17 0.05 -0.14 -0.07 -0.02 0.13 0.13 50 1 -0.01 0.13 0.15 0.00 -0.08 -0.11 -0.01 0.04 0.04 51 1 -0.01 -0.06 0.11 -0.01 0.06 -0.07 -0.01 -0.03 0.03 52 1 -0.01 -0.06 0.06 0.04 0.03 -0.09 0.01 -0.02 -0.01 53 1 0.12 -0.01 0.11 -0.13 0.05 -0.08 0.02 0.00 0.02 34 35 36 A A A Frequencies -- 518.8652 532.1578 563.4445 Red. masses -- 3.6648 2.8089 3.1556 Frc consts -- 0.5813 0.4687 0.5902 IR Inten -- 2.1326 5.8426 6.2545 Dip. str. -- 16.3970 43.8002 44.2841 Rot. str. -- -4.8403 3.5337 12.6141 E-M angle -- 100.2795 81.6757 61.5608 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 -0.01 -0.06 -0.06 -0.02 -0.03 -0.01 0.06 0.07 2 6 0.00 -0.12 -0.03 0.01 -0.04 -0.01 -0.02 -0.05 0.01 3 6 0.01 -0.06 0.03 -0.03 -0.03 -0.03 0.01 -0.04 0.02 4 6 0.04 0.00 -0.01 -0.01 0.17 -0.01 -0.05 0.05 0.04 5 6 -0.08 0.09 0.13 -0.02 0.09 0.09 0.00 -0.04 -0.02 6 6 0.14 0.11 -0.02 -0.02 -0.06 -0.02 0.07 0.08 0.01 7 6 0.04 0.09 0.07 -0.10 0.04 0.02 0.08 -0.01 0.01 8 6 -0.01 -0.08 0.03 0.04 0.01 0.01 -0.01 0.02 0.08 9 6 0.03 0.02 0.04 0.10 0.06 0.01 0.08 -0.03 -0.04 10 6 0.04 0.04 -0.06 -0.04 -0.02 0.09 -0.08 -0.02 0.13 11 6 0.04 0.08 -0.01 -0.03 -0.10 0.01 0.06 0.01 0.01 12 6 0.01 0.08 0.06 0.01 -0.06 0.03 0.08 -0.05 -0.06 13 6 -0.01 0.06 0.13 0.08 -0.03 0.04 0.05 -0.05 -0.12 14 6 -0.10 0.03 0.00 0.07 -0.08 0.02 -0.10 0.03 -0.01 15 6 -0.09 -0.04 -0.01 0.05 -0.04 -0.10 -0.10 0.01 0.11 16 6 -0.03 -0.09 -0.03 -0.06 0.01 -0.01 0.03 0.00 0.00 17 6 0.03 -0.05 -0.09 0.00 0.02 0.02 -0.01 -0.02 -0.04 18 6 0.05 -0.01 -0.06 0.04 -0.02 -0.01 -0.02 0.00 -0.04 19 1 -0.03 0.02 0.16 0.08 -0.06 0.06 0.06 -0.06 -0.13 20 6 0.00 0.01 0.05 0.01 -0.01 -0.03 0.10 -0.04 -0.15 21 16 -0.02 -0.04 -0.06 0.02 0.02 0.01 -0.01 0.01 0.02 22 6 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.02 0.01 0.00 23 6 0.03 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 24 16 0.00 -0.02 -0.01 -0.02 0.03 -0.02 -0.01 0.01 0.00 25 1 -0.05 -0.03 -0.14 -0.04 0.01 -0.09 -0.12 0.02 -0.10 26 1 0.09 -0.25 -0.10 0.07 -0.10 -0.05 0.06 -0.16 -0.05 27 1 0.00 -0.07 0.04 0.01 -0.02 -0.11 -0.02 -0.02 0.09 28 1 0.08 -0.01 -0.01 -0.15 0.36 -0.11 -0.18 0.16 0.01 29 1 0.02 0.02 0.03 -0.05 -0.05 -0.19 -0.07 -0.08 -0.08 30 1 -0.15 0.03 0.10 0.01 0.07 0.08 -0.04 -0.05 -0.03 31 1 -0.10 0.00 0.05 -0.01 0.19 0.17 -0.02 -0.13 -0.09 32 1 -0.18 0.16 0.24 0.07 0.02 0.07 -0.09 0.02 0.03 33 1 0.10 0.01 -0.06 -0.01 -0.12 -0.05 0.03 0.09 0.01 34 1 0.26 0.18 -0.05 0.13 0.00 -0.04 0.00 0.06 0.01 35 1 0.13 0.03 -0.08 -0.06 -0.18 -0.06 0.10 0.15 0.01 36 1 0.03 -0.01 -0.03 -0.19 -0.08 0.19 -0.21 -0.17 0.28 37 1 0.00 0.04 -0.10 0.06 -0.16 -0.08 -0.13 -0.11 -0.13 38 1 0.04 0.03 0.02 -0.13 -0.13 -0.14 -0.03 0.05 -0.17 39 1 0.04 0.12 -0.04 0.13 -0.14 -0.02 0.18 -0.07 0.02 40 1 -0.13 0.14 -0.14 0.21 -0.12 0.13 -0.24 -0.01 -0.01 41 1 -0.08 -0.14 -0.06 -0.07 0.03 0.11 0.00 0.02 -0.06 42 1 -0.17 -0.03 -0.05 0.12 0.01 -0.10 -0.17 -0.06 0.11 43 1 0.14 -0.08 -0.18 0.11 0.00 -0.02 -0.07 0.00 0.00 44 1 0.04 0.07 -0.03 0.02 0.13 0.10 -0.02 -0.08 -0.09 45 1 0.09 0.13 0.03 0.08 0.04 0.04 -0.01 0.04 -0.02 46 1 0.12 -0.01 -0.20 0.10 -0.05 -0.09 -0.02 0.01 -0.07 47 1 0.01 0.03 0.09 0.00 -0.03 -0.07 0.12 -0.09 -0.27 48 1 -0.01 -0.03 0.09 -0.07 0.02 0.03 0.05 0.04 -0.15 49 1 -0.01 -0.02 0.00 0.00 -0.05 -0.11 0.06 0.00 -0.15 50 1 0.02 0.02 0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.01 51 1 0.02 -0.05 0.04 0.00 0.02 -0.01 -0.01 0.01 0.00 52 1 0.00 -0.02 0.04 -0.02 0.02 0.01 0.00 0.01 -0.02 53 1 0.06 -0.02 0.03 -0.02 0.00 0.00 -0.03 0.02 0.00 37 38 39 A A A Frequencies -- 576.9803 597.2465 642.9822 Red. masses -- 2.9525 3.6983 3.3377 Frc consts -- 0.5791 0.7772 0.8130 IR Inten -- 2.5225 2.6390 2.5550 Dip. str. -- 17.4412 17.6273 15.8523 Rot. str. -- -2.9503 -14.2206 -13.4197 E-M angle -- 105.8398 126.9597 174.3043 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.05 0.03 0.13 -0.01 0.07 0.01 -0.05 -0.01 2 6 0.04 0.02 -0.01 -0.16 0.13 -0.01 0.00 0.10 -0.03 3 6 0.04 0.02 -0.06 -0.07 -0.01 -0.02 0.06 -0.07 -0.01 4 6 -0.02 -0.12 0.03 -0.02 -0.03 0.01 -0.01 -0.04 0.01 5 6 -0.03 0.05 0.06 -0.01 0.03 0.01 -0.04 0.11 0.12 6 6 -0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.07 -0.09 -0.01 7 6 -0.06 0.04 -0.01 0.00 0.00 0.01 0.00 -0.06 0.12 8 6 -0.01 -0.04 0.09 -0.03 0.08 -0.09 0.04 0.13 -0.09 9 6 0.03 -0.06 0.00 0.04 -0.05 -0.06 0.03 -0.01 0.07 10 6 -0.03 -0.01 0.01 -0.05 0.01 0.03 0.00 0.00 -0.02 11 6 -0.10 -0.07 0.02 -0.02 0.01 0.01 0.01 0.00 -0.02 12 6 -0.04 -0.05 -0.04 -0.01 0.07 0.18 0.05 -0.07 -0.09 13 6 0.04 0.12 -0.03 0.01 0.06 0.17 0.07 -0.05 0.00 14 6 0.06 0.19 -0.07 0.02 0.03 0.02 -0.03 0.02 0.03 15 6 0.02 -0.11 0.01 0.02 0.00 -0.02 -0.03 0.05 0.09 16 6 -0.05 -0.05 0.02 0.01 -0.04 -0.01 0.08 0.05 -0.03 17 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 0.01 -0.04 -0.11 18 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 -0.08 -0.13 19 1 0.13 0.18 -0.10 -0.10 0.12 0.18 0.15 -0.06 -0.02 20 6 0.06 -0.01 -0.08 0.13 -0.10 -0.14 -0.05 0.04 0.05 21 16 0.01 0.02 0.02 -0.01 -0.03 -0.05 0.00 0.01 0.02 22 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 23 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.02 0.02 24 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 25 1 -0.05 0.05 -0.09 -0.08 -0.06 0.21 -0.01 -0.06 0.13 26 1 0.18 -0.03 -0.05 -0.33 0.36 0.11 -0.19 0.24 0.05 27 1 0.07 0.04 -0.13 -0.11 -0.13 -0.01 0.04 -0.07 0.02 28 1 0.06 -0.24 0.10 -0.05 -0.04 0.03 -0.03 0.06 -0.07 29 1 -0.02 0.01 0.16 -0.04 -0.03 0.03 -0.05 -0.13 -0.03 30 1 0.02 0.00 0.04 0.00 0.06 0.03 -0.08 0.26 0.19 31 1 -0.03 0.10 0.14 -0.02 0.01 0.00 -0.02 0.11 0.04 32 1 0.02 0.02 0.07 -0.03 0.05 0.00 -0.03 0.12 0.02 33 1 0.07 -0.04 0.00 -0.02 -0.04 -0.03 -0.20 -0.22 -0.08 34 1 0.09 -0.01 0.01 0.02 0.02 -0.03 -0.03 0.00 -0.10 35 1 -0.06 -0.16 0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.07 36 1 0.08 0.16 -0.15 -0.04 0.00 0.04 0.04 0.05 -0.07 37 1 0.01 0.08 0.27 -0.05 0.01 0.03 -0.03 0.05 0.05 38 1 -0.01 0.04 0.13 -0.14 -0.13 -0.13 0.10 0.13 0.07 39 1 -0.25 -0.07 0.07 0.19 0.06 -0.10 -0.15 -0.02 0.05 40 1 0.13 0.26 -0.13 0.01 0.17 -0.15 -0.22 0.05 -0.09 41 1 0.13 0.14 -0.11 0.03 -0.17 -0.04 0.06 -0.16 -0.06 42 1 0.01 -0.23 0.09 -0.01 0.01 -0.04 -0.11 -0.09 0.13 43 1 0.06 -0.03 -0.04 0.08 -0.06 -0.03 -0.08 -0.01 0.03 44 1 -0.01 0.07 0.03 0.02 0.02 -0.02 0.01 -0.17 -0.18 45 1 0.02 -0.10 -0.06 -0.01 -0.03 0.02 -0.02 -0.05 -0.13 46 1 -0.02 -0.02 0.02 0.01 -0.05 0.01 -0.02 -0.06 -0.12 47 1 0.11 -0.02 -0.15 0.14 -0.07 -0.10 -0.02 0.01 -0.05 48 1 0.05 0.00 -0.07 0.13 -0.13 -0.13 -0.10 0.09 0.07 49 1 0.02 0.03 -0.07 0.12 -0.10 -0.14 -0.08 0.06 0.04 50 1 0.00 -0.02 -0.03 0.02 0.01 0.04 -0.02 0.00 -0.03 51 1 -0.01 0.03 -0.02 0.01 -0.04 0.02 0.01 0.04 0.01 52 1 0.01 0.00 -0.02 -0.04 0.00 0.07 0.00 0.01 -0.03 53 1 -0.02 0.01 -0.01 0.08 -0.04 0.02 -0.06 0.04 0.01 40 41 42 A A A Frequencies -- 649.3203 673.7349 681.9466 Red. masses -- 3.2091 5.1423 4.1129 Frc consts -- 0.7972 1.3753 1.1269 IR Inten -- 9.1052 1.4077 5.2761 Dip. str. -- 55.9418 8.3357 30.8650 Rot. str. -- 20.1057 -4.6916 7.9200 E-M angle -- 62.1163 123.2710 68.9929 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.04 0.03 0.00 0.01 0.00 -0.05 0.03 0.05 2 6 0.10 -0.01 0.04 0.00 0.00 0.01 0.10 -0.05 -0.01 3 6 0.08 0.01 0.07 -0.01 0.01 0.02 0.14 -0.04 -0.10 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 5 6 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 0.01 0.03 6 6 -0.08 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 7 6 -0.03 -0.02 0.05 -0.01 0.01 -0.01 0.02 -0.04 0.05 8 6 0.00 0.01 0.07 0.00 -0.02 0.01 -0.02 0.07 0.04 9 6 -0.05 -0.01 -0.06 -0.01 0.00 0.00 -0.06 0.00 -0.06 10 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.01 0.00 11 6 0.03 0.04 0.01 0.01 0.02 0.00 0.00 0.02 0.02 12 6 -0.06 0.09 0.08 0.02 0.01 0.03 -0.04 0.07 0.10 13 6 -0.13 0.00 -0.04 0.00 0.01 0.00 -0.08 -0.02 -0.03 14 6 -0.04 -0.02 -0.02 -0.02 0.01 -0.01 0.07 -0.06 0.04 15 6 0.00 -0.03 -0.05 -0.01 -0.03 -0.02 0.08 0.14 0.06 16 6 0.08 0.17 -0.16 0.01 0.03 -0.05 -0.04 -0.07 0.21 17 6 0.06 -0.02 -0.03 0.03 -0.01 0.01 -0.12 0.07 -0.04 18 6 0.04 -0.04 0.04 0.01 0.00 0.05 -0.05 -0.01 -0.22 19 1 -0.24 0.01 0.00 -0.02 0.00 0.00 -0.20 0.03 -0.01 20 6 0.04 -0.03 -0.05 0.00 0.01 0.00 0.02 -0.04 -0.03 21 16 -0.01 -0.01 -0.02 0.12 -0.16 0.04 0.02 -0.04 -0.01 22 6 0.03 -0.03 0.00 -0.22 0.38 -0.03 -0.03 0.05 -0.02 23 6 0.05 -0.03 -0.03 -0.15 0.10 0.01 0.05 -0.03 -0.05 24 16 0.00 0.00 0.01 0.04 -0.05 -0.05 -0.02 0.01 0.01 25 1 0.04 0.14 -0.14 0.01 0.04 -0.02 -0.04 -0.11 -0.01 26 1 0.18 -0.22 -0.07 0.02 -0.04 -0.01 0.14 -0.01 0.00 27 1 0.14 0.06 -0.01 0.00 0.00 -0.01 0.14 0.11 0.01 28 1 -0.02 -0.08 0.05 0.01 -0.02 0.01 0.01 -0.09 0.04 29 1 0.02 0.02 0.01 0.00 0.02 0.02 0.03 0.07 0.02 30 1 -0.05 0.15 0.11 0.00 0.00 0.00 0.01 0.01 0.03 31 1 -0.01 0.08 0.03 0.00 0.00 0.00 0.00 0.02 0.04 32 1 0.01 0.05 -0.02 0.00 0.00 -0.01 0.01 0.00 0.03 33 1 -0.13 -0.13 -0.04 0.01 0.01 0.00 -0.06 -0.07 -0.01 34 1 -0.08 -0.05 -0.05 0.00 -0.01 0.00 -0.02 -0.01 -0.02 35 1 -0.06 -0.04 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 36 1 0.00 -0.06 0.06 0.01 0.00 -0.01 0.03 -0.02 0.01 37 1 -0.06 0.01 -0.04 -0.01 0.02 0.00 -0.01 0.01 -0.01 38 1 -0.09 -0.12 -0.10 0.01 0.02 0.01 -0.09 -0.12 -0.07 39 1 0.22 0.06 -0.07 0.00 0.02 0.00 0.16 0.05 -0.06 40 1 0.06 -0.08 0.09 0.01 0.00 0.01 -0.01 -0.10 0.05 41 1 -0.08 0.14 0.04 -0.03 0.03 0.01 0.13 0.01 0.03 42 1 -0.04 -0.19 0.03 -0.04 -0.07 0.00 0.20 0.32 0.01 43 1 -0.19 0.06 0.25 -0.04 0.00 0.06 0.09 0.01 -0.20 44 1 0.06 -0.30 -0.08 0.03 -0.07 0.00 -0.13 0.27 -0.01 45 1 -0.06 -0.08 -0.05 -0.02 0.00 0.03 0.05 -0.06 -0.18 46 1 -0.03 -0.02 0.16 0.01 0.00 0.07 -0.09 0.05 -0.24 47 1 0.03 0.01 0.03 0.00 0.01 0.01 -0.01 -0.02 0.06 48 1 0.11 -0.09 -0.09 0.01 0.00 0.00 0.09 -0.09 -0.07 49 1 0.07 -0.04 -0.03 0.00 0.01 0.00 0.06 -0.05 0.00 50 1 0.02 0.00 0.04 -0.11 0.32 -0.01 -0.01 0.10 0.06 51 1 -0.02 -0.07 -0.01 -0.18 0.33 0.02 -0.11 -0.04 -0.03 52 1 0.02 -0.02 0.02 -0.52 -0.27 -0.06 -0.09 -0.11 -0.02 53 1 0.07 -0.04 -0.02 0.18 -0.08 0.18 0.15 -0.07 0.02 43 44 45 A A A Frequencies -- 692.6187 728.7868 756.6832 Red. masses -- 3.8010 3.0951 3.1286 Frc consts -- 1.0743 0.9686 1.0554 IR Inten -- 4.5072 2.7307 10.0849 Dip. str. -- 25.9611 14.9482 53.1698 Rot. str. -- 2.3329 -14.0043 15.9457 E-M angle -- 86.3313 115.9967 77.2325 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 -0.02 -0.03 -0.04 0.01 -0.01 0.01 0.03 2 6 -0.03 0.02 0.00 0.03 -0.02 0.01 0.02 -0.06 0.03 3 6 -0.04 0.00 0.01 0.05 -0.10 0.06 0.06 0.00 0.03 4 6 0.00 0.00 0.01 -0.02 -0.11 0.02 -0.08 0.02 -0.06 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.05 -0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 7 6 0.00 0.01 -0.01 0.04 -0.04 0.06 -0.02 0.02 -0.03 8 6 0.01 -0.01 -0.01 0.07 0.17 -0.07 -0.03 0.03 -0.01 9 6 0.03 0.00 0.03 0.06 0.02 0.04 -0.07 0.07 -0.11 10 6 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.06 -0.04 -0.01 11 6 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.06 0.01 12 6 0.03 -0.03 -0.02 0.03 0.02 0.05 0.26 -0.09 0.16 13 6 0.03 0.00 0.00 0.00 0.01 0.01 0.12 -0.02 0.00 14 6 -0.01 0.02 -0.01 -0.03 0.03 -0.07 -0.01 -0.04 0.03 15 6 -0.01 -0.02 0.00 -0.02 -0.07 -0.11 -0.03 0.01 0.02 16 6 0.00 0.00 -0.03 -0.10 0.08 -0.03 0.00 0.01 -0.02 17 6 0.02 -0.01 0.01 -0.10 0.13 0.08 0.01 -0.02 -0.03 18 6 0.00 0.00 0.03 0.00 -0.05 -0.04 0.01 0.02 0.02 19 1 0.07 -0.01 0.00 -0.03 -0.04 0.05 -0.02 0.05 0.02 20 6 -0.01 0.01 0.02 0.01 0.01 0.01 -0.03 0.03 0.00 21 16 0.02 -0.04 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 22 6 -0.05 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.25 -0.15 -0.21 0.00 0.00 0.01 0.00 0.01 0.01 24 16 -0.11 0.09 0.11 0.00 0.00 -0.01 -0.03 0.02 -0.03 25 1 0.00 0.01 0.02 -0.05 -0.04 0.00 0.01 0.00 -0.04 26 1 -0.05 0.03 0.01 -0.15 -0.09 0.00 0.01 -0.16 -0.02 27 1 -0.04 -0.03 0.00 0.02 -0.02 0.17 0.09 0.04 -0.02 28 1 -0.01 0.04 -0.02 -0.01 -0.01 -0.06 0.15 -0.29 0.09 29 1 -0.02 -0.04 0.00 -0.06 -0.18 0.00 0.06 0.37 0.14 30 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.05 -0.03 31 1 0.00 -0.01 -0.01 0.03 -0.12 -0.13 -0.01 0.03 0.06 32 1 0.00 0.00 0.00 0.00 -0.05 -0.10 0.01 -0.01 0.03 33 1 0.01 0.01 0.00 -0.03 0.03 -0.01 0.06 0.03 0.02 34 1 0.01 0.01 0.00 0.02 0.08 -0.03 0.01 -0.02 0.02 35 1 0.01 0.00 0.00 0.14 0.18 -0.02 -0.04 -0.06 0.02 36 1 -0.01 0.02 -0.02 0.08 0.11 -0.12 0.14 0.23 -0.26 37 1 0.01 0.01 0.02 -0.07 0.09 0.21 0.08 0.05 0.40 38 1 0.05 0.06 0.05 -0.01 0.02 0.00 0.06 0.15 0.01 39 1 -0.09 -0.01 0.03 -0.04 0.05 -0.04 -0.11 0.06 -0.03 40 1 -0.01 0.02 -0.02 0.21 -0.07 0.16 -0.08 -0.04 -0.01 41 1 -0.02 -0.01 -0.01 -0.24 0.25 0.08 -0.02 -0.11 0.01 42 1 -0.03 -0.06 0.01 0.02 -0.27 0.04 -0.06 -0.02 0.03 43 1 0.00 -0.01 0.02 0.03 0.11 0.20 -0.05 0.00 -0.02 44 1 0.02 -0.03 0.00 -0.09 0.21 0.17 0.01 -0.06 -0.03 45 1 0.00 0.02 0.04 0.13 0.04 0.09 -0.05 0.00 -0.03 46 1 0.02 -0.02 0.02 0.08 -0.06 -0.20 -0.05 0.05 0.09 47 1 0.00 -0.01 -0.04 0.00 -0.01 -0.04 -0.07 0.09 0.18 48 1 -0.05 0.05 0.04 -0.07 0.04 0.06 0.06 -0.07 -0.03 49 1 -0.03 0.02 0.00 -0.01 -0.03 -0.06 0.04 -0.03 0.02 50 1 -0.08 0.29 0.20 0.00 0.00 0.00 -0.01 0.03 0.04 51 1 -0.43 -0.27 -0.15 0.01 -0.01 0.01 0.03 -0.08 0.04 52 1 0.03 -0.35 -0.23 -0.01 0.01 0.02 -0.02 0.03 0.06 53 1 0.37 -0.14 -0.05 0.01 0.00 0.01 0.02 0.01 0.03 46 47 48 A A A Frequencies -- 786.0187 806.3989 810.0364 Red. masses -- 2.8314 2.5716 1.8493 Frc consts -- 1.0307 0.9853 0.7149 IR Inten -- 8.5757 20.0098 2.3708 Dip. str. -- 43.5253 98.9922 11.6763 Rot. str. -- -2.8174 -9.4423 -3.8989 E-M angle -- 92.3859 96.2156 99.6618 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.04 0.02 0.01 0.00 0.03 0.00 0.01 0.01 2 6 0.04 -0.09 0.06 -0.05 -0.09 -0.01 0.07 0.08 0.02 3 6 -0.03 -0.05 0.09 0.17 -0.03 0.02 -0.04 0.02 0.03 4 6 0.00 -0.10 0.03 -0.01 0.01 0.00 -0.03 0.03 -0.03 5 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.01 -0.03 -0.01 6 6 -0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 0.02 7 6 -0.09 0.09 -0.13 0.00 -0.01 0.01 0.01 -0.02 0.03 8 6 0.06 0.19 -0.07 -0.06 0.03 -0.04 -0.01 -0.03 0.03 9 6 0.02 0.04 -0.01 -0.07 0.00 -0.03 -0.08 0.00 -0.05 10 6 -0.02 -0.02 0.03 0.02 0.01 0.02 0.01 0.00 0.01 11 6 0.00 0.03 -0.02 0.04 0.00 -0.02 0.04 -0.01 0.00 12 6 -0.06 0.04 -0.07 -0.05 -0.04 -0.15 -0.01 -0.03 -0.09 13 6 -0.03 0.02 0.01 0.03 0.04 0.14 0.02 0.04 0.07 14 6 0.05 -0.03 0.06 0.00 -0.04 0.05 0.00 -0.04 0.06 15 6 0.01 0.03 0.05 -0.01 -0.01 -0.08 -0.01 -0.01 -0.03 16 6 0.03 0.01 0.00 -0.06 0.01 -0.01 -0.01 0.06 -0.05 17 6 0.03 -0.08 -0.06 -0.05 0.10 0.00 -0.03 -0.03 0.03 18 6 -0.03 0.01 0.05 0.05 0.06 0.02 -0.02 -0.09 -0.03 19 1 0.02 0.06 -0.03 0.15 0.10 0.05 0.09 0.11 0.01 20 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.00 -0.01 -0.04 21 16 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 22 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 23 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 24 16 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.01 25 1 -0.02 0.03 -0.08 -0.09 -0.14 0.02 0.11 0.14 -0.02 26 1 -0.09 -0.30 -0.02 -0.18 -0.10 0.00 0.12 0.03 -0.01 27 1 0.05 0.07 -0.01 0.18 -0.07 -0.03 -0.05 0.08 0.09 28 1 -0.05 0.02 -0.05 -0.05 -0.01 0.04 0.01 -0.12 0.08 29 1 -0.01 -0.18 -0.06 0.04 0.03 -0.03 0.05 0.18 0.03 30 1 0.13 -0.24 -0.15 0.02 -0.01 0.00 -0.03 0.05 0.02 31 1 -0.04 0.12 0.23 -0.01 0.00 0.02 0.02 -0.05 -0.09 32 1 0.06 -0.06 0.10 0.00 0.00 0.01 0.00 -0.02 -0.07 33 1 0.18 0.12 0.05 0.03 0.01 0.00 -0.07 -0.02 0.00 34 1 0.08 -0.02 0.07 -0.01 -0.02 0.01 -0.01 0.02 -0.02 35 1 -0.14 -0.20 0.04 0.00 -0.01 0.02 0.04 0.07 -0.01 36 1 0.04 0.00 -0.01 -0.05 -0.08 0.10 0.00 -0.05 0.04 37 1 -0.12 0.07 0.09 -0.04 -0.01 -0.13 -0.01 -0.02 -0.06 38 1 0.00 0.03 -0.01 0.10 0.09 0.04 0.07 0.07 0.02 39 1 -0.02 0.00 0.01 -0.08 -0.10 0.09 -0.03 -0.08 0.07 40 1 -0.07 0.07 -0.11 0.02 0.13 -0.13 -0.03 0.09 -0.12 41 1 0.19 -0.17 -0.04 -0.07 -0.29 0.02 0.01 -0.24 0.00 42 1 0.02 0.18 -0.04 -0.03 -0.07 -0.04 -0.04 0.00 -0.05 43 1 0.13 -0.11 -0.10 -0.27 0.15 -0.04 0.36 -0.12 0.12 44 1 0.01 0.04 -0.16 -0.02 -0.11 0.12 -0.07 0.32 -0.02 45 1 0.02 0.24 0.18 -0.18 -0.16 -0.23 0.27 0.06 0.23 46 1 0.03 0.06 -0.18 -0.14 0.07 0.40 0.09 -0.01 -0.40 47 1 -0.04 -0.02 0.05 0.02 0.04 0.07 0.00 0.06 0.12 48 1 0.00 -0.03 0.01 0.12 -0.11 -0.09 0.14 -0.11 -0.12 49 1 0.06 -0.09 -0.06 0.06 -0.03 0.00 0.06 -0.01 0.05 50 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 -0.01 -0.01 -0.03 51 1 -0.01 0.03 -0.02 -0.02 0.08 -0.03 -0.01 0.04 -0.01 52 1 0.02 -0.01 -0.03 0.08 -0.02 -0.09 0.05 -0.01 -0.05 53 1 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.02 -0.02 49 50 51 A A A Frequencies -- 846.3390 874.7300 878.7201 Red. masses -- 2.5155 1.6488 2.1236 Frc consts -- 1.0616 0.7433 0.9661 IR Inten -- 0.9390 3.5892 4.9418 Dip. str. -- 4.4260 16.3693 22.4358 Rot. str. -- 0.3132 -1.7047 -14.6484 E-M angle -- 89.1440 91.8270 108.0013 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.03 0.01 0.03 2 6 0.03 -0.02 -0.03 0.03 -0.04 -0.03 0.07 -0.08 -0.06 3 6 -0.11 0.04 -0.11 0.00 0.01 -0.04 -0.01 0.01 -0.07 4 6 -0.01 -0.11 0.00 0.01 0.00 0.03 0.02 0.03 0.06 5 6 0.01 0.01 0.04 0.01 0.01 0.01 0.01 0.02 0.02 6 6 0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.03 -0.04 0.00 7 6 0.05 -0.04 0.04 0.03 0.00 0.01 0.04 0.01 0.00 8 6 0.04 -0.01 0.03 -0.01 0.02 0.00 -0.02 0.06 -0.01 9 6 0.06 0.17 -0.04 -0.01 0.00 0.01 -0.03 -0.04 0.02 10 6 -0.07 -0.07 0.08 0.00 0.00 -0.01 0.01 0.02 -0.04 11 6 0.00 0.03 -0.02 0.02 -0.02 -0.03 0.04 -0.04 -0.05 12 6 -0.01 0.04 -0.08 0.02 -0.02 -0.01 0.07 -0.05 0.05 13 6 -0.01 0.05 0.02 -0.03 0.02 0.01 -0.09 0.00 0.01 14 6 -0.04 -0.08 0.02 -0.01 0.00 0.02 -0.02 0.04 -0.01 15 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.03 0.00 16 6 0.02 -0.05 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.02 17 6 0.04 0.02 0.04 -0.01 0.01 0.02 -0.02 0.01 0.02 18 6 -0.01 0.04 0.01 -0.01 0.02 0.05 -0.04 0.04 0.09 19 1 0.02 -0.02 0.05 -0.01 0.03 -0.01 -0.16 0.01 0.03 20 6 0.04 0.03 -0.04 0.01 -0.01 -0.02 0.01 -0.03 -0.02 21 16 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 22 6 -0.01 0.01 0.01 0.07 -0.06 -0.10 -0.05 0.04 0.05 23 6 0.01 -0.02 0.01 -0.08 0.10 -0.04 0.05 -0.05 0.03 24 16 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 25 1 0.04 -0.07 0.02 0.03 -0.12 0.05 0.05 -0.25 0.10 26 1 0.18 0.14 0.03 0.02 0.07 0.02 0.03 0.15 0.05 27 1 -0.12 0.04 -0.10 0.01 0.03 -0.06 0.03 0.06 -0.10 28 1 0.08 -0.11 -0.04 -0.07 0.10 -0.01 -0.14 0.21 -0.02 29 1 0.07 -0.04 -0.02 -0.01 -0.10 -0.05 -0.04 -0.18 -0.09 30 1 -0.10 0.13 0.09 -0.04 0.03 0.02 -0.05 0.02 0.02 31 1 0.03 -0.07 -0.14 0.01 -0.04 -0.05 0.01 -0.05 -0.06 32 1 -0.07 0.08 0.00 -0.04 0.04 0.02 -0.07 0.07 0.06 33 1 -0.13 -0.08 -0.03 -0.05 -0.03 -0.01 -0.06 -0.04 0.00 34 1 -0.05 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.05 -0.01 35 1 0.08 0.11 -0.04 0.01 0.02 -0.01 -0.01 0.01 0.00 36 1 0.12 0.07 -0.08 -0.08 0.05 -0.01 -0.17 0.11 -0.03 37 1 -0.15 0.09 0.33 -0.02 0.01 -0.01 0.02 0.01 -0.05 38 1 0.00 0.13 -0.08 0.13 0.06 0.10 0.22 0.11 0.18 39 1 -0.03 0.01 0.00 -0.14 0.01 0.01 -0.24 0.05 -0.01 40 1 -0.03 -0.07 0.01 -0.02 0.05 -0.05 -0.01 0.05 -0.01 41 1 -0.04 -0.08 0.03 0.02 -0.06 -0.01 0.01 0.06 -0.02 42 1 -0.02 0.15 -0.11 -0.03 0.08 -0.09 -0.02 0.10 -0.11 43 1 -0.15 0.06 -0.02 0.02 0.00 -0.01 0.05 0.00 -0.01 44 1 0.06 -0.14 0.08 -0.02 0.05 -0.02 -0.04 0.09 -0.07 45 1 -0.06 -0.03 -0.05 0.05 0.03 0.09 0.09 0.10 0.21 46 1 0.06 -0.10 0.12 0.02 0.03 -0.02 0.04 0.06 -0.09 47 1 -0.17 0.00 0.19 0.02 0.00 -0.01 0.08 -0.01 -0.07 48 1 -0.07 -0.07 0.11 0.03 -0.02 -0.03 0.07 -0.02 -0.08 49 1 0.18 -0.30 -0.25 0.01 0.00 0.00 -0.03 0.08 0.07 50 1 0.00 -0.03 -0.04 -0.04 0.25 0.27 0.02 -0.14 -0.16 51 1 -0.01 0.08 -0.02 -0.01 -0.51 0.07 0.02 0.30 -0.03 52 1 0.08 -0.01 -0.06 -0.44 -0.03 0.20 0.28 0.03 -0.10 53 1 -0.06 0.02 -0.03 0.28 -0.08 0.18 -0.17 0.06 -0.10 52 53 54 A A A Frequencies -- 885.6865 889.9059 918.8879 Red. masses -- 1.8774 2.4200 1.5930 Frc consts -- 0.8677 1.1292 0.7925 IR Inten -- 1.3399 9.4983 17.9350 Dip. str. -- 6.0353 42.5802 77.8657 Rot. str. -- 3.7941 3.9775 -12.4978 E-M angle -- 77.1664 85.9867 136.7906 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 -0.04 0.00 0.03 0.01 -0.01 -0.01 2 6 -0.02 -0.05 -0.08 0.11 -0.03 0.00 -0.04 0.00 0.04 3 6 0.10 0.00 -0.03 -0.13 -0.03 -0.07 0.00 -0.01 0.02 4 6 -0.01 -0.03 -0.06 -0.07 0.01 -0.07 -0.05 0.02 -0.02 5 6 0.02 0.01 0.01 -0.01 0.00 0.01 0.03 0.03 0.01 6 6 -0.04 -0.05 0.00 0.04 0.04 0.01 -0.04 -0.06 0.00 7 6 0.04 0.02 0.00 -0.02 -0.02 0.01 0.07 0.03 -0.02 8 6 -0.03 -0.02 0.00 0.05 0.14 -0.01 0.04 0.02 -0.01 9 6 0.04 0.02 0.01 -0.04 -0.06 -0.01 0.03 -0.03 0.02 10 6 -0.01 0.01 0.02 0.03 0.06 -0.05 0.00 -0.01 -0.03 11 6 -0.04 0.05 0.06 0.03 0.03 0.08 0.03 -0.02 0.03 12 6 -0.04 0.01 -0.01 -0.04 -0.08 0.00 -0.01 0.00 0.00 13 6 0.07 -0.04 -0.03 0.04 -0.06 0.02 0.00 0.06 -0.03 14 6 -0.01 0.01 0.01 0.01 0.06 0.01 -0.01 -0.01 0.01 15 6 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.03 -0.10 0.03 16 6 0.03 0.02 -0.04 0.02 -0.08 0.00 -0.01 0.03 -0.03 17 6 -0.07 0.00 -0.02 0.05 0.05 0.03 -0.01 0.02 0.04 18 6 -0.02 0.04 0.13 -0.02 0.01 0.03 0.01 0.01 -0.05 19 1 0.12 -0.04 -0.05 0.10 0.02 -0.05 0.04 0.06 -0.05 20 6 0.01 0.03 0.03 -0.03 -0.01 0.01 0.01 -0.03 0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 -0.04 -0.26 0.11 0.08 -0.07 0.02 -0.09 0.08 -0.06 26 1 -0.09 0.18 0.04 0.12 0.04 0.03 -0.03 -0.14 -0.02 27 1 0.11 -0.07 -0.09 -0.08 0.07 -0.10 -0.03 0.00 0.08 28 1 0.14 -0.18 0.00 0.08 -0.24 0.07 0.06 -0.08 0.02 29 1 0.00 0.14 0.10 -0.10 0.24 0.20 -0.09 0.12 0.12 30 1 -0.02 -0.01 -0.01 -0.03 0.06 0.05 -0.04 -0.09 -0.06 31 1 0.00 -0.06 -0.05 0.01 0.01 -0.02 0.01 -0.10 -0.07 32 1 -0.06 0.06 0.07 0.01 -0.01 -0.05 -0.13 0.14 0.18 33 1 -0.03 -0.02 0.01 0.00 -0.01 -0.02 -0.09 -0.06 -0.01 34 1 -0.07 -0.06 0.01 0.06 0.06 -0.02 -0.10 -0.06 -0.02 35 1 -0.04 -0.03 0.01 0.05 0.03 -0.03 0.00 0.02 -0.01 36 1 0.16 -0.12 0.04 0.13 -0.19 0.07 0.09 -0.02 -0.05 37 1 -0.02 0.00 -0.01 -0.03 0.02 -0.24 0.01 0.00 0.01 38 1 -0.24 -0.13 -0.20 -0.14 -0.17 -0.11 0.00 -0.06 0.01 39 1 0.29 -0.03 0.00 0.31 -0.09 0.06 0.07 -0.03 0.03 40 1 -0.07 0.01 -0.01 -0.03 0.11 -0.07 0.00 0.03 -0.03 41 1 0.01 -0.03 -0.01 0.01 -0.09 -0.03 0.10 -0.01 -0.04 42 1 -0.08 -0.09 0.02 -0.06 -0.10 -0.01 0.00 0.64 -0.43 43 1 0.20 -0.07 -0.04 -0.27 0.12 0.01 -0.01 0.02 0.00 44 1 -0.12 0.26 -0.16 0.07 -0.24 0.06 0.01 0.04 0.13 45 1 0.18 0.06 0.27 -0.10 0.09 0.01 -0.04 -0.06 -0.10 46 1 -0.04 0.20 -0.11 0.15 -0.20 0.07 -0.02 -0.03 0.06 47 1 -0.04 -0.04 -0.04 0.06 0.02 -0.04 0.06 -0.07 -0.13 48 1 -0.14 0.07 0.13 0.06 0.00 -0.08 -0.04 0.07 0.02 49 1 -0.01 -0.06 -0.10 -0.07 0.12 0.12 -0.08 0.09 0.05 50 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 51 1 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 52 1 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 55 56 57 A A A Frequencies -- 921.1374 934.3249 938.1454 Red. masses -- 2.4864 2.3435 2.3087 Frc consts -- 1.2430 1.2053 1.1972 IR Inten -- 18.2066 1.5752 4.8302 Dip. str. -- 78.8517 6.7256 20.5401 Rot. str. -- -13.2018 0.5683 10.6521 E-M angle -- 133.2104 87.6328 59.0658 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.01 2 6 0.04 0.00 0.00 -0.04 0.05 0.04 -0.04 0.00 0.10 3 6 -0.02 -0.02 -0.04 0.00 -0.05 -0.05 -0.02 0.04 -0.04 4 6 0.07 0.05 0.00 -0.08 0.00 0.01 0.12 -0.09 0.01 5 6 -0.01 -0.04 0.01 -0.03 -0.05 -0.01 0.01 0.00 0.02 6 6 0.05 0.04 0.02 0.06 0.05 0.03 0.01 -0.01 0.01 7 6 -0.04 -0.04 0.04 -0.07 -0.04 0.05 0.01 -0.01 0.00 8 6 0.01 0.04 0.00 0.06 -0.02 0.02 0.01 0.01 -0.01 9 6 -0.05 -0.08 0.01 0.05 0.03 0.01 0.00 0.00 -0.08 10 6 0.02 -0.09 0.06 -0.02 0.02 -0.06 0.01 0.07 0.03 11 6 -0.11 0.00 -0.03 0.10 -0.04 0.02 -0.09 0.08 -0.02 12 6 0.01 0.18 -0.01 -0.02 -0.05 0.02 0.05 -0.11 0.06 13 6 0.09 0.04 -0.08 -0.07 0.03 -0.02 -0.03 -0.08 -0.02 14 6 0.03 -0.05 0.06 0.01 -0.02 0.02 0.04 0.08 0.06 15 6 -0.06 -0.01 0.01 0.02 0.00 0.03 0.01 -0.03 -0.02 16 6 -0.03 0.01 -0.04 -0.01 0.05 0.00 0.01 -0.01 -0.04 17 6 -0.03 0.02 -0.04 -0.09 0.01 -0.12 -0.06 0.03 0.02 18 6 0.03 0.00 0.07 0.06 -0.01 0.12 0.05 -0.01 0.00 19 1 0.08 0.14 -0.13 -0.07 0.00 0.00 -0.01 0.06 -0.11 20 6 -0.03 -0.05 0.02 0.02 0.01 0.00 -0.05 0.05 0.03 21 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 23 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 24 16 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 25 1 0.02 -0.02 0.00 -0.11 0.12 -0.07 -0.09 0.22 -0.14 26 1 0.05 0.02 0.01 0.08 -0.04 -0.02 0.11 -0.26 -0.04 27 1 0.04 -0.06 -0.20 0.08 -0.25 -0.37 0.01 0.01 -0.13 28 1 0.01 0.11 -0.03 -0.01 -0.05 0.03 -0.09 0.08 -0.04 29 1 0.17 -0.01 -0.17 -0.17 0.05 0.16 0.13 -0.27 -0.18 30 1 -0.03 0.14 0.09 0.05 0.11 0.07 -0.05 0.05 0.04 31 1 0.04 0.04 -0.05 0.02 0.14 0.06 0.01 -0.02 -0.05 32 1 0.07 -0.08 -0.17 0.16 -0.17 -0.23 -0.03 0.03 0.00 33 1 -0.06 -0.03 -0.03 -0.09 -0.05 -0.03 -0.07 -0.03 -0.01 34 1 0.05 0.09 -0.04 0.05 0.11 -0.05 -0.04 0.00 -0.02 35 1 0.10 0.12 -0.04 0.14 0.16 -0.04 0.06 0.08 -0.01 36 1 0.03 0.09 -0.06 0.00 0.01 -0.06 -0.14 -0.05 0.17 37 1 0.25 -0.14 0.26 -0.12 0.09 -0.06 -0.08 0.03 -0.18 38 1 -0.13 -0.01 -0.04 0.18 -0.04 0.14 -0.18 0.05 -0.17 39 1 -0.09 0.12 -0.12 -0.01 -0.05 0.07 0.08 0.04 -0.05 40 1 -0.09 0.04 -0.09 -0.02 -0.02 0.00 -0.10 0.20 -0.14 41 1 0.14 -0.19 -0.03 0.11 0.04 -0.01 0.18 -0.16 -0.07 42 1 -0.13 0.13 -0.11 0.07 0.19 -0.06 -0.11 0.08 -0.15 43 1 -0.07 0.02 -0.11 0.00 -0.02 -0.26 0.06 -0.01 -0.03 44 1 -0.02 0.00 -0.02 -0.11 0.11 -0.19 -0.07 0.14 0.05 45 1 -0.02 -0.01 0.03 0.03 -0.07 0.07 0.09 -0.20 -0.05 46 1 0.04 -0.03 0.10 0.00 0.05 0.14 -0.02 0.01 0.10 47 1 0.15 -0.01 -0.15 -0.04 -0.02 0.01 -0.13 0.08 0.21 48 1 0.09 0.02 -0.13 -0.05 0.01 0.06 0.02 -0.05 0.02 49 1 -0.15 0.24 0.23 0.04 -0.07 -0.08 0.05 -0.06 0.03 50 1 0.03 -0.04 -0.02 0.02 -0.03 -0.01 -0.05 0.04 0.00 51 1 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 -0.05 0.01 52 1 0.01 0.00 0.01 -0.01 0.01 0.02 0.06 0.02 -0.01 53 1 0.00 -0.02 -0.02 0.02 -0.02 -0.02 -0.05 0.06 0.03 58 59 60 A A A Frequencies -- 951.4045 963.6207 968.6383 Red. masses -- 2.3413 1.8855 1.8085 Frc consts -- 1.2486 1.0316 0.9998 IR Inten -- 5.0574 4.1827 12.8286 Dip. str. -- 21.2067 17.3162 52.8355 Rot. str. -- 20.1042 5.9943 -28.8890 E-M angle -- 32.3585 78.7894 113.1115 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.02 2 6 0.01 0.11 0.03 0.05 0.03 -0.07 0.06 0.01 -0.07 3 6 -0.02 -0.11 0.02 0.02 -0.06 0.05 0.00 -0.01 0.06 4 6 0.01 0.02 -0.02 0.06 -0.01 -0.05 0.01 -0.04 0.03 5 6 0.04 0.06 -0.03 -0.02 -0.03 -0.04 0.06 -0.04 -0.06 6 6 -0.06 -0.03 -0.01 0.01 0.02 0.02 -0.05 0.03 0.04 7 6 0.06 0.07 -0.04 -0.05 0.01 0.03 -0.03 0.05 0.06 8 6 0.06 -0.03 0.04 -0.03 -0.03 0.02 -0.06 -0.03 0.00 9 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 10 6 0.00 -0.03 0.03 0.00 0.00 0.05 0.01 0.05 -0.02 11 6 -0.01 0.01 -0.02 -0.05 0.05 -0.01 0.00 -0.02 0.01 12 6 0.01 0.03 -0.02 0.05 -0.06 -0.03 -0.01 -0.02 0.06 13 6 -0.02 -0.01 0.01 -0.05 0.00 0.06 0.04 0.02 -0.06 14 6 -0.02 0.00 0.00 -0.02 0.03 -0.05 0.04 -0.03 0.05 15 6 0.02 0.03 -0.02 0.01 -0.07 0.04 -0.03 0.00 -0.01 16 6 0.03 -0.08 0.03 -0.02 0.05 0.02 -0.05 0.02 -0.01 17 6 -0.09 0.14 -0.07 0.03 0.00 -0.05 0.02 0.01 -0.03 18 6 0.03 -0.08 0.09 -0.01 0.00 0.01 0.02 -0.03 -0.01 19 1 -0.05 -0.04 0.04 -0.05 -0.05 0.09 0.05 0.11 -0.12 20 6 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 0.03 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 22 6 0.01 0.00 -0.01 0.02 0.03 -0.05 -0.03 -0.02 0.03 23 6 -0.01 0.00 0.00 -0.02 -0.03 0.05 0.02 0.03 -0.02 24 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 -0.04 0.16 -0.04 0.13 -0.11 0.11 0.20 -0.09 0.10 26 1 0.11 0.00 -0.03 -0.05 0.21 0.02 -0.04 0.17 0.02 27 1 -0.05 -0.25 -0.01 0.02 -0.07 0.04 -0.01 0.01 0.10 28 1 0.02 -0.01 0.01 0.08 -0.05 -0.03 -0.11 0.03 0.02 29 1 0.07 0.05 -0.04 0.11 0.03 -0.06 -0.04 -0.13 -0.01 30 1 0.01 -0.29 -0.20 0.08 -0.05 -0.04 -0.02 -0.13 -0.11 31 1 -0.05 -0.18 0.01 0.00 0.08 0.08 0.03 -0.19 -0.15 32 1 -0.19 0.19 0.35 0.10 -0.11 -0.09 -0.07 0.04 0.06 33 1 0.01 -0.08 -0.02 -0.03 -0.06 -0.02 -0.05 -0.24 -0.07 34 1 0.05 0.00 0.00 0.10 0.09 -0.02 0.33 0.24 -0.05 35 1 -0.11 -0.18 -0.03 0.01 -0.01 -0.03 -0.10 -0.23 -0.11 36 1 0.02 0.03 -0.02 0.05 -0.06 0.07 -0.13 0.00 0.06 37 1 0.05 -0.03 0.10 0.02 -0.03 0.01 -0.07 0.04 -0.15 38 1 0.01 0.07 -0.03 -0.13 0.15 -0.21 0.03 -0.08 0.09 39 1 -0.04 0.03 -0.02 0.06 -0.02 0.00 -0.02 -0.01 0.01 40 1 -0.04 -0.02 0.02 0.10 -0.02 0.06 -0.05 0.05 -0.08 41 1 -0.06 0.02 0.02 -0.05 0.17 0.00 0.13 -0.15 -0.03 42 1 -0.03 -0.15 0.07 0.17 0.45 -0.21 -0.06 0.06 -0.06 43 1 -0.25 0.18 -0.09 -0.08 0.02 -0.07 -0.10 0.03 -0.04 44 1 -0.10 -0.06 -0.17 0.04 -0.10 -0.03 0.05 -0.10 0.07 45 1 0.07 0.01 0.15 -0.11 0.14 -0.01 -0.09 0.03 -0.06 46 1 0.18 -0.20 0.00 0.03 -0.04 0.00 0.06 -0.11 0.05 47 1 0.01 0.06 0.07 -0.02 -0.02 0.02 -0.09 -0.02 0.03 48 1 0.10 -0.07 -0.09 -0.01 -0.02 0.00 -0.11 0.05 0.12 49 1 0.02 0.02 0.07 0.01 -0.01 0.00 0.05 -0.11 -0.13 50 1 -0.02 0.03 0.01 -0.16 0.20 0.04 0.10 -0.14 -0.04 51 1 0.01 -0.03 0.01 0.01 -0.22 0.05 -0.02 0.15 -0.04 52 1 0.01 -0.01 -0.02 0.17 0.00 -0.11 -0.10 0.02 0.10 53 1 -0.02 0.02 0.01 -0.18 0.16 0.08 0.12 -0.09 -0.04 61 62 63 A A A Frequencies -- 974.9232 980.4322 992.8400 Red. masses -- 1.6634 1.6387 2.1608 Frc consts -- 0.9315 0.9281 1.2549 IR Inten -- 2.6442 6.0620 4.6250 Dip. str. -- 10.8201 24.6662 18.5841 Rot. str. -- 6.6332 17.0334 10.6567 E-M angle -- 78.0631 66.3612 45.8930 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.04 0.04 -0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.04 0.07 0.00 0.03 0.02 0.00 0.02 0.01 4 6 0.01 -0.01 0.01 -0.03 0.02 0.02 0.01 0.04 -0.03 5 6 -0.06 0.03 0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 6 6 0.04 -0.01 -0.08 -0.01 0.01 0.00 -0.01 0.02 0.01 7 6 0.00 -0.04 -0.07 -0.01 0.00 0.01 -0.02 0.01 0.01 8 6 -0.04 -0.04 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 9 6 0.02 0.01 -0.01 0.02 0.01 0.03 0.01 0.00 0.04 10 6 -0.01 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 0.02 11 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.02 0.03 0.00 12 6 0.01 -0.01 0.03 -0.01 0.03 0.02 0.04 -0.04 -0.01 13 6 -0.01 0.02 -0.05 -0.05 0.02 -0.06 -0.10 -0.03 0.00 14 6 0.00 -0.01 0.05 0.03 -0.02 0.07 0.01 0.03 0.05 15 6 0.00 -0.02 -0.02 0.00 0.04 -0.04 0.03 0.00 -0.03 16 6 0.01 -0.04 -0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.01 17 6 -0.02 0.09 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 18 6 0.00 -0.05 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.02 19 1 0.01 0.06 -0.08 -0.03 0.06 -0.09 -0.08 -0.03 -0.01 20 6 0.01 0.02 0.01 0.04 0.00 0.02 0.03 -0.02 0.01 21 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 22 6 -0.01 -0.01 0.02 0.03 0.05 -0.09 0.12 0.06 0.14 23 6 0.01 0.01 -0.01 -0.01 -0.07 0.09 -0.10 -0.07 -0.14 24 16 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 25 1 0.14 -0.05 0.08 0.04 0.00 0.01 0.02 0.00 0.01 26 1 -0.05 0.15 0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 27 1 -0.04 -0.02 0.20 -0.01 0.05 0.05 0.00 0.05 0.03 28 1 -0.02 0.01 0.00 0.01 0.03 -0.01 0.13 0.02 -0.06 29 1 0.00 -0.05 -0.01 -0.10 0.01 0.08 0.02 0.08 0.00 30 1 0.06 0.13 0.11 -0.03 0.02 0.01 0.00 0.01 0.00 31 1 -0.02 0.25 0.19 0.01 -0.04 -0.06 0.01 0.00 -0.01 32 1 0.13 -0.10 -0.12 -0.02 0.02 -0.01 0.02 -0.03 -0.04 33 1 0.22 0.37 0.11 0.05 0.00 0.00 0.02 -0.03 -0.01 34 1 -0.30 -0.28 0.12 0.06 0.02 0.01 0.10 0.06 0.00 35 1 0.01 0.11 0.16 -0.05 -0.08 0.00 -0.04 -0.08 -0.02 36 1 -0.05 0.01 0.02 0.04 0.03 -0.07 0.10 0.04 -0.08 37 1 -0.03 0.02 -0.03 0.02 0.00 0.05 0.01 0.00 0.16 38 1 0.01 0.00 0.02 0.04 -0.06 0.06 -0.01 0.12 -0.10 39 1 -0.01 0.01 0.00 0.02 0.02 0.00 0.05 0.04 -0.02 40 1 -0.07 0.06 -0.07 -0.08 0.09 -0.11 -0.04 0.12 -0.08 41 1 0.09 -0.13 -0.02 0.15 -0.18 -0.03 0.10 -0.09 -0.03 42 1 -0.07 0.14 -0.16 -0.11 -0.20 0.05 -0.03 -0.05 -0.02 43 1 -0.13 0.12 0.05 0.00 0.02 0.03 0.01 0.01 0.03 44 1 -0.01 -0.05 0.01 0.00 0.01 0.05 0.00 0.01 0.03 45 1 0.04 0.04 0.07 0.03 -0.06 -0.03 0.02 -0.06 -0.03 46 1 0.11 -0.15 -0.06 0.02 -0.04 0.02 0.00 -0.01 0.01 47 1 -0.05 -0.04 -0.01 0.04 -0.09 -0.16 0.06 -0.08 -0.15 48 1 -0.11 0.05 0.11 -0.13 0.11 0.11 -0.09 0.08 0.07 49 1 0.02 -0.07 -0.09 -0.03 -0.02 -0.10 -0.05 0.02 -0.05 50 1 0.05 -0.07 -0.02 -0.28 0.33 0.04 0.20 -0.01 0.10 51 1 -0.01 0.08 -0.02 -0.01 -0.33 0.07 0.43 0.11 0.29 52 1 -0.05 0.01 0.05 0.36 0.06 -0.14 -0.24 -0.32 -0.32 53 1 0.06 -0.05 -0.02 -0.32 0.25 0.10 -0.02 -0.18 -0.16 64 65 66 A A A Frequencies -- 995.5527 1015.0014 1026.5292 Red. masses -- 2.1450 1.8871 1.7693 Frc consts -- 1.2526 1.1454 1.0985 IR Inten -- 3.7416 5.4099 22.6266 Dip. str. -- 14.9935 21.2632 87.9339 Rot. str. -- -0.0530 6.9414 -9.0988 E-M angle -- 90.1851 79.2415 101.8969 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 2 6 0.01 0.01 0.00 -0.01 -0.06 0.02 -0.07 0.03 -0.01 3 6 -0.01 -0.03 -0.01 -0.03 0.11 0.02 0.08 -0.05 -0.02 4 6 -0.02 -0.06 0.05 -0.02 0.01 0.01 0.01 -0.01 0.00 5 6 0.00 0.02 0.01 0.04 -0.06 0.05 0.02 -0.05 0.04 6 6 0.01 -0.02 -0.01 -0.04 0.04 -0.05 -0.04 0.07 -0.03 7 6 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.04 -0.01 0.01 8 6 0.00 0.01 0.01 -0.05 0.02 -0.04 0.11 -0.02 0.07 9 6 0.00 0.01 -0.06 -0.01 0.02 0.01 0.02 0.00 -0.02 10 6 0.04 0.06 -0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 11 6 -0.03 -0.06 0.01 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.03 0.05 0.04 -0.02 0.02 -0.02 0.00 -0.01 0.01 13 6 0.14 0.04 -0.01 0.04 -0.05 0.05 -0.01 0.01 -0.03 14 6 -0.01 -0.04 -0.05 0.01 0.03 -0.06 0.00 -0.01 0.02 15 6 -0.04 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.01 16 6 -0.02 0.02 0.01 0.01 0.00 0.01 0.03 -0.02 -0.02 17 6 0.01 -0.01 -0.02 -0.04 0.05 -0.08 0.05 0.03 0.06 18 6 -0.01 0.00 0.02 0.07 -0.10 0.02 -0.09 0.03 -0.02 19 1 0.09 0.05 0.00 0.02 -0.13 0.11 -0.01 0.03 -0.04 20 6 -0.04 0.04 -0.02 0.01 -0.01 -0.02 -0.05 0.01 -0.01 21 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.11 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.10 0.02 -0.01 -0.33 -0.09 -0.02 26 1 0.04 0.01 0.00 -0.04 -0.08 0.01 0.03 0.08 0.00 27 1 -0.01 -0.05 -0.02 -0.01 0.18 0.03 0.08 -0.12 -0.06 28 1 -0.21 -0.01 0.09 0.01 0.03 -0.02 -0.01 -0.01 0.00 29 1 -0.06 -0.15 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 30 1 -0.01 0.00 0.00 -0.18 0.28 0.20 -0.12 0.22 0.16 31 1 0.00 -0.01 0.00 0.10 -0.13 -0.32 0.06 -0.07 -0.19 32 1 -0.03 0.04 0.05 -0.05 0.03 -0.19 -0.02 0.00 -0.16 33 1 -0.02 0.05 0.02 0.27 0.15 0.05 0.27 0.09 0.02 34 1 -0.12 -0.08 0.00 0.09 -0.05 0.11 0.23 0.06 0.10 35 1 0.05 0.10 0.02 -0.21 -0.28 0.07 -0.23 -0.34 0.03 36 1 -0.18 -0.04 0.11 0.03 0.00 -0.03 -0.02 0.02 -0.01 37 1 0.00 0.00 -0.25 0.00 0.00 0.02 -0.04 0.03 0.01 38 1 0.02 -0.20 0.17 0.01 -0.04 0.03 0.01 -0.01 0.01 39 1 -0.06 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.05 -0.14 0.10 0.04 -0.09 0.10 -0.03 0.02 -0.03 41 1 -0.09 0.10 0.02 -0.03 0.17 0.00 0.06 -0.05 -0.02 42 1 0.03 0.09 0.00 0.05 0.21 -0.06 -0.05 0.10 -0.11 43 1 -0.02 0.00 -0.04 -0.08 0.05 -0.08 -0.03 0.06 0.23 44 1 0.01 -0.02 -0.03 -0.05 -0.02 -0.15 0.04 -0.09 -0.02 45 1 -0.02 0.06 0.04 0.20 -0.23 0.05 -0.06 0.21 0.08 46 1 0.01 0.00 -0.01 0.12 -0.14 0.00 -0.06 0.08 -0.16 47 1 -0.11 0.11 0.22 -0.01 -0.01 0.01 -0.03 0.10 0.16 48 1 0.09 -0.11 -0.05 0.01 -0.01 -0.02 0.15 -0.13 -0.12 49 1 0.08 -0.06 0.03 0.01 -0.01 -0.01 0.03 0.03 0.12 50 1 -0.03 0.21 0.10 0.00 0.00 0.00 -0.01 0.01 0.00 51 1 0.29 -0.13 0.24 -0.02 -0.01 -0.01 0.01 -0.01 0.01 52 1 0.07 -0.18 -0.31 0.00 0.00 0.00 0.01 0.00 0.00 53 1 -0.23 0.03 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1031.9780 1042.9070 1054.3252 Red. masses -- 2.3845 2.0035 1.9673 Frc consts -- 1.4962 1.2839 1.2884 IR Inten -- 2.1034 10.7156 10.3380 Dip. str. -- 8.1313 40.9898 39.1174 Rot. str. -- -4.3226 -19.3309 2.3973 E-M angle -- 99.8649 120.9962 88.1855 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.01 0.04 -0.01 0.00 0.05 0.03 0.03 0.02 3 6 -0.01 0.01 -0.03 0.05 0.04 -0.04 0.00 -0.07 -0.01 4 6 0.04 -0.05 -0.07 -0.03 -0.01 0.00 -0.08 0.01 0.00 5 6 0.03 -0.01 0.04 -0.05 0.00 -0.04 0.03 0.00 0.03 6 6 -0.01 0.00 -0.03 -0.01 0.04 0.06 0.01 0.01 -0.02 7 6 0.02 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 8 6 0.00 0.03 -0.02 -0.07 -0.01 -0.05 -0.01 0.01 -0.01 9 6 0.02 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.04 0.00 10 6 0.02 0.07 0.05 0.03 0.01 0.02 0.08 -0.01 0.03 11 6 -0.06 -0.01 -0.02 -0.02 -0.03 -0.02 -0.06 -0.04 -0.05 12 6 0.07 -0.07 0.01 0.00 0.06 -0.01 0.09 0.10 -0.06 13 6 -0.05 0.21 -0.01 0.05 0.01 0.01 -0.07 -0.08 0.04 14 6 -0.04 -0.13 -0.01 -0.09 0.00 -0.01 0.07 0.05 0.00 15 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.03 0.00 0.01 16 6 -0.02 0.01 0.04 0.13 -0.09 0.00 -0.03 0.02 -0.02 17 6 0.01 -0.01 -0.03 0.02 0.08 0.04 0.00 -0.02 0.02 18 6 -0.01 -0.01 0.02 -0.06 -0.03 -0.01 -0.02 0.03 0.00 19 1 -0.10 0.27 -0.03 0.01 -0.01 0.04 -0.18 -0.12 0.10 20 6 0.03 -0.02 0.08 0.03 0.02 0.03 0.05 0.07 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 23 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 -0.05 0.05 -0.05 -0.03 0.10 -0.06 0.03 0.06 -0.02 26 1 0.02 -0.09 0.00 -0.01 -0.16 -0.02 0.02 -0.04 -0.01 27 1 0.03 0.02 -0.10 0.13 0.18 -0.12 0.04 -0.12 -0.13 28 1 -0.01 -0.18 0.06 -0.10 -0.07 0.08 -0.15 -0.14 0.16 29 1 0.07 0.04 -0.01 0.00 0.03 0.01 -0.16 0.08 0.16 30 1 -0.12 0.13 0.10 0.13 -0.08 -0.06 -0.09 0.06 0.05 31 1 0.05 -0.12 -0.19 -0.05 0.18 0.23 0.03 -0.10 -0.13 32 1 -0.08 0.08 -0.02 0.13 -0.13 -0.04 -0.08 0.08 0.02 33 1 0.11 0.09 0.03 -0.11 -0.21 -0.06 0.06 0.07 0.01 34 1 -0.02 -0.06 0.05 0.22 0.21 -0.06 -0.02 -0.03 0.02 35 1 -0.07 -0.08 0.04 0.01 -0.07 -0.10 -0.01 -0.01 0.02 36 1 -0.07 -0.12 0.20 -0.06 -0.03 0.07 0.03 -0.13 0.12 37 1 0.01 -0.04 -0.22 0.09 -0.07 -0.08 0.37 -0.25 -0.12 38 1 -0.07 0.20 -0.14 0.03 -0.01 0.06 -0.01 0.08 -0.02 39 1 -0.05 -0.17 0.09 -0.09 -0.03 0.00 -0.12 -0.09 0.01 40 1 0.11 -0.10 0.03 -0.12 -0.04 0.03 0.04 0.05 -0.01 41 1 -0.13 0.02 0.07 -0.18 -0.01 0.03 0.15 0.04 -0.04 42 1 0.15 -0.14 0.19 -0.03 0.15 -0.17 -0.09 0.02 -0.03 43 1 -0.03 0.00 -0.04 -0.07 0.12 0.26 0.03 -0.02 0.00 44 1 0.00 -0.05 -0.10 -0.03 -0.08 -0.20 0.01 0.03 0.09 45 1 0.01 0.03 0.05 0.20 -0.09 0.14 -0.12 0.12 -0.03 46 1 0.01 0.00 -0.04 -0.02 0.03 -0.19 -0.04 0.05 0.02 47 1 0.10 -0.13 -0.26 -0.04 -0.08 -0.07 -0.17 -0.04 0.08 48 1 -0.17 0.20 0.14 -0.16 0.11 0.16 -0.17 0.04 0.22 49 1 -0.15 0.09 -0.01 -0.02 -0.04 -0.11 0.13 -0.23 -0.27 50 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 51 1 0.03 0.02 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 52 1 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 53 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 70 71 72 A A A Frequencies -- 1065.4226 1079.9189 1092.4147 Red. masses -- 1.9885 2.1509 2.1038 Frc consts -- 1.3299 1.4779 1.4792 IR Inten -- 50.8178 19.4423 5.1968 Dip. str. -- 190.2837 71.8229 18.9781 Rot. str. -- 64.6338 -7.9167 -3.5220 E-M angle -- 69.7642 94.7933 93.7912 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 2 6 -0.06 -0.05 -0.06 0.05 0.04 0.05 -0.04 0.00 0.02 3 6 -0.01 0.10 0.03 0.00 -0.07 -0.02 0.08 0.08 -0.01 4 6 -0.05 -0.01 0.05 -0.01 0.01 0.13 0.02 0.01 0.01 5 6 -0.03 -0.01 -0.04 0.02 0.00 0.02 0.02 0.01 0.00 6 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.05 -0.05 0.04 7 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.02 8 6 0.10 0.02 0.04 -0.11 -0.03 -0.06 -0.01 -0.02 -0.01 9 6 0.03 -0.01 0.03 -0.05 0.06 0.07 -0.01 0.00 0.03 10 6 0.07 0.00 -0.03 0.05 -0.05 -0.09 -0.02 0.00 -0.02 11 6 -0.08 -0.01 0.02 -0.05 0.07 0.06 0.01 0.00 0.03 12 6 0.10 0.01 -0.04 0.03 -0.08 -0.01 0.01 -0.02 -0.01 13 6 -0.06 0.07 -0.03 0.01 0.06 -0.02 -0.04 0.00 0.01 14 6 -0.03 -0.03 0.03 -0.04 -0.03 0.00 0.12 -0.01 -0.01 15 6 0.02 0.01 -0.01 0.02 0.00 0.00 -0.10 0.03 0.00 16 6 0.02 -0.01 0.00 0.01 0.00 0.02 -0.11 -0.03 0.02 17 6 -0.02 0.01 -0.02 0.01 0.00 0.02 0.10 0.05 -0.06 18 6 0.05 -0.03 0.00 -0.03 0.02 0.00 -0.08 -0.08 0.05 19 1 -0.05 0.04 -0.02 0.18 0.05 -0.08 -0.02 0.01 0.00 20 6 -0.04 0.02 -0.05 0.02 -0.02 -0.06 0.01 0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.13 -0.19 0.04 0.20 0.20 -0.03 -0.20 -0.02 -0.04 26 1 -0.08 0.12 0.03 0.04 -0.13 -0.03 -0.06 -0.07 -0.01 27 1 -0.10 0.16 0.27 0.09 -0.14 -0.26 0.16 0.27 -0.05 28 1 -0.05 0.02 0.03 0.04 0.30 -0.13 0.07 0.07 -0.07 29 1 -0.29 -0.12 0.22 -0.24 -0.25 0.12 -0.04 -0.04 0.02 30 1 0.11 -0.06 -0.05 -0.07 0.04 0.04 -0.03 -0.01 -0.01 31 1 -0.03 0.11 0.14 0.02 -0.07 -0.09 0.01 -0.06 -0.05 32 1 0.10 -0.10 -0.04 -0.05 0.06 0.02 -0.05 0.06 0.05 33 1 -0.06 -0.06 -0.01 0.06 0.04 0.01 -0.23 -0.08 -0.01 34 1 0.01 0.02 -0.02 0.02 -0.01 0.02 -0.14 0.01 -0.10 35 1 0.01 0.00 -0.02 -0.03 -0.04 0.01 0.21 0.27 -0.05 36 1 0.17 -0.16 0.03 0.28 -0.07 -0.16 0.04 0.01 -0.05 37 1 0.29 -0.17 -0.10 0.18 -0.06 0.07 -0.02 0.02 0.03 38 1 -0.16 0.03 -0.14 -0.21 -0.07 -0.17 -0.04 0.00 -0.05 39 1 0.07 -0.08 0.01 0.24 0.13 -0.08 0.07 -0.02 0.02 40 1 -0.05 0.00 -0.02 0.00 -0.02 0.00 0.17 0.00 0.00 41 1 0.00 -0.03 0.01 -0.12 -0.04 0.03 0.20 0.05 -0.03 42 1 0.01 -0.04 0.01 0.08 0.02 0.01 -0.08 0.05 0.00 43 1 0.00 0.00 -0.06 0.01 0.01 0.07 -0.22 0.14 0.13 44 1 -0.02 0.01 -0.02 -0.01 -0.01 -0.05 0.11 -0.28 -0.13 45 1 0.13 -0.19 -0.01 -0.07 0.10 0.00 0.10 0.16 0.27 46 1 0.07 -0.09 0.05 -0.08 0.09 -0.05 0.07 -0.06 -0.30 47 1 -0.05 0.13 0.22 0.01 0.01 0.02 -0.02 0.01 0.03 48 1 0.18 -0.19 -0.14 0.07 -0.05 -0.08 0.01 -0.03 0.00 49 1 0.10 -0.04 0.08 0.06 -0.05 -0.04 0.04 -0.05 -0.04 50 1 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 51 1 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 52 1 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 53 1 0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 73 74 75 A A A Frequencies -- 1106.3602 1119.0805 1132.8911 Red. masses -- 2.5133 2.6853 1.1217 Frc consts -- 1.8125 1.9813 0.8482 IR Inten -- 3.4913 4.5320 5.1710 Dip. str. -- 12.5891 16.1562 18.2093 Rot. str. -- -21.8295 14.2576 -29.0917 E-M angle -- 135.1172 7.5220 119.5449 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 2 6 0.03 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 4 6 0.10 -0.03 -0.05 -0.06 -0.03 0.02 0.00 -0.01 -0.01 5 6 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 0.00 0.00 7 6 -0.01 -0.05 -0.02 -0.02 -0.07 -0.03 0.00 0.01 0.00 8 6 -0.05 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 0.00 9 6 -0.01 -0.01 0.07 -0.07 0.11 0.07 -0.04 0.03 0.04 10 6 -0.11 0.09 -0.04 0.10 0.00 0.04 0.01 0.02 0.00 11 6 -0.01 -0.12 0.13 -0.03 0.06 -0.11 -0.01 -0.01 -0.01 12 6 0.12 0.09 -0.08 -0.06 -0.10 0.08 0.01 0.01 0.00 13 6 -0.04 0.04 0.02 0.03 0.04 0.00 0.00 -0.01 -0.01 14 6 0.06 -0.02 -0.03 0.12 -0.05 -0.06 -0.01 0.01 0.00 15 6 -0.06 0.03 0.03 -0.11 0.06 0.04 0.01 -0.01 0.00 16 6 0.06 -0.04 -0.05 0.05 -0.05 -0.08 0.00 0.00 0.01 17 6 -0.04 0.02 0.04 -0.04 0.03 0.04 0.00 0.00 0.00 18 6 0.01 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 19 1 -0.14 -0.13 0.15 -0.02 -0.12 0.12 0.04 -0.04 -0.01 20 6 -0.02 -0.02 -0.03 0.03 -0.06 -0.02 0.02 -0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.03 -0.01 23 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.01 -0.02 24 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 25 1 0.20 0.06 0.02 0.03 -0.02 0.02 -0.03 0.00 -0.01 26 1 -0.08 -0.05 -0.01 -0.05 0.03 0.00 0.00 0.00 0.00 27 1 0.01 -0.06 -0.06 -0.05 -0.04 0.09 0.00 0.00 0.00 28 1 0.25 0.08 -0.21 -0.03 -0.08 0.05 0.02 -0.02 -0.01 29 1 -0.01 -0.09 0.00 0.10 0.10 -0.03 0.05 0.03 -0.03 30 1 0.00 -0.03 -0.01 0.02 -0.05 -0.03 0.00 0.01 0.00 31 1 -0.02 0.03 0.07 -0.03 0.05 0.12 0.00 0.00 -0.01 32 1 -0.01 0.02 0.05 -0.01 0.02 0.08 0.00 0.00 -0.01 33 1 0.03 -0.04 -0.02 0.01 -0.07 -0.02 0.00 0.00 0.00 34 1 0.11 0.08 0.00 0.13 0.10 -0.01 -0.01 -0.01 0.00 35 1 -0.03 -0.06 -0.03 -0.01 -0.05 -0.05 0.00 0.01 0.00 36 1 -0.13 0.06 -0.01 0.20 -0.19 0.13 0.00 -0.03 0.04 37 1 -0.21 0.15 -0.06 -0.04 0.01 -0.14 -0.04 0.02 -0.04 38 1 -0.09 -0.16 0.00 0.04 0.20 -0.06 0.00 -0.02 0.02 39 1 0.15 -0.38 0.25 -0.15 0.03 -0.05 -0.02 -0.05 0.02 40 1 0.01 -0.13 0.07 0.04 -0.24 0.13 -0.02 0.01 -0.01 41 1 0.16 0.14 -0.03 0.33 0.23 -0.08 -0.03 -0.02 0.01 42 1 -0.24 0.00 -0.04 -0.36 -0.01 -0.04 0.02 0.01 0.00 43 1 0.06 0.00 0.09 0.05 0.01 0.12 0.00 0.00 -0.01 44 1 -0.05 0.09 0.02 -0.05 0.08 0.02 0.00 -0.01 0.00 45 1 0.05 -0.13 -0.06 0.10 -0.17 -0.03 -0.01 0.01 0.00 46 1 -0.07 0.07 0.07 -0.04 0.05 0.07 0.01 -0.01 -0.01 47 1 0.00 0.06 0.09 0.14 -0.06 -0.17 0.01 -0.02 -0.04 48 1 0.09 -0.10 -0.09 0.05 0.02 -0.09 0.00 0.00 -0.01 49 1 0.04 -0.01 0.05 -0.04 0.06 0.01 0.01 -0.03 -0.04 50 1 0.03 -0.03 0.00 0.03 0.00 0.03 -0.46 0.14 -0.28 51 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.34 -0.05 0.21 52 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.03 0.27 0.32 53 1 0.02 0.01 0.02 -0.02 0.03 0.03 0.04 -0.35 -0.44 76 77 78 A A A Frequencies -- 1139.2193 1157.4038 1167.4855 Red. masses -- 2.6338 1.9170 1.8627 Frc consts -- 2.0139 1.5130 1.4958 IR Inten -- 14.3911 4.9027 1.2362 Dip. str. -- 50.3959 16.8989 4.2242 Rot. str. -- 5.9839 28.9956 8.1524 E-M angle -- 83.1376 42.4089 65.1142 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.03 0.05 0.00 0.02 0.02 -0.01 0.00 0.00 2 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 3 6 -0.02 -0.01 0.01 0.01 0.00 0.03 -0.02 0.02 0.05 4 6 0.00 0.06 0.01 -0.05 -0.04 0.02 0.01 0.02 -0.06 5 6 0.01 0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.02 6 6 0.01 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.02 7 6 -0.02 -0.06 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.05 8 6 -0.07 0.01 -0.02 -0.06 -0.03 -0.01 0.01 0.00 0.00 9 6 0.19 -0.15 -0.13 0.13 0.12 -0.07 -0.01 -0.06 0.13 10 6 -0.04 -0.07 0.01 0.03 0.02 0.02 -0.01 0.02 0.05 11 6 0.06 0.05 -0.01 -0.03 -0.03 -0.05 0.02 0.00 -0.05 12 6 -0.08 -0.06 -0.01 0.01 0.05 0.00 -0.03 -0.01 0.06 13 6 -0.02 0.05 0.04 -0.01 -0.03 0.00 0.02 0.03 -0.06 14 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 15 6 -0.05 0.03 0.03 0.03 -0.01 -0.02 0.05 -0.01 -0.01 16 6 0.03 -0.02 -0.03 -0.01 -0.01 0.02 0.02 -0.02 0.02 17 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 18 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 19 1 -0.09 0.11 0.03 -0.16 -0.19 0.15 0.10 -0.08 -0.03 20 6 -0.08 0.06 0.03 -0.07 -0.08 0.03 -0.01 0.04 -0.07 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.03 0.02 23 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.03 24 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.21 0.02 0.04 0.22 0.08 0.02 0.19 0.02 0.05 26 1 -0.11 -0.04 -0.02 -0.04 -0.01 -0.01 -0.37 -0.11 -0.02 27 1 0.02 0.02 -0.04 0.10 -0.09 -0.23 0.15 0.02 -0.33 28 1 -0.01 0.05 0.01 0.10 -0.01 -0.07 0.13 -0.07 -0.04 29 1 -0.24 -0.07 0.15 -0.12 -0.02 0.12 0.01 0.10 0.03 30 1 -0.03 -0.03 -0.02 -0.03 0.04 0.03 -0.08 0.06 0.05 31 1 -0.02 -0.02 0.02 0.03 -0.02 -0.09 0.04 -0.07 -0.14 32 1 -0.04 0.05 0.08 0.00 -0.01 -0.07 -0.05 0.05 -0.05 33 1 0.01 -0.02 -0.01 -0.08 0.00 0.00 -0.10 -0.01 0.00 34 1 0.06 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.00 -0.05 35 1 0.01 -0.01 -0.02 0.06 0.09 0.00 0.09 0.11 -0.02 36 1 0.06 0.07 -0.11 0.21 -0.20 0.10 -0.01 -0.02 0.08 37 1 0.18 -0.12 0.20 -0.11 0.05 -0.09 -0.01 -0.01 -0.02 38 1 0.05 0.19 -0.11 0.03 0.08 0.00 0.08 0.14 0.00 39 1 0.02 0.15 -0.06 -0.12 -0.23 0.12 -0.10 -0.01 0.01 40 1 0.12 -0.09 0.04 -0.10 0.05 -0.02 -0.14 -0.01 0.00 41 1 0.11 0.14 -0.02 0.08 -0.04 -0.02 0.01 0.00 -0.01 42 1 -0.10 0.00 0.02 -0.01 -0.06 -0.01 0.04 -0.02 -0.01 43 1 0.03 0.01 0.08 -0.01 0.02 0.07 0.03 0.01 0.09 44 1 -0.03 0.03 -0.05 0.02 -0.03 0.04 -0.02 0.01 -0.02 45 1 0.08 -0.13 -0.02 -0.09 0.14 -0.01 -0.06 0.05 -0.06 46 1 -0.06 0.07 0.04 -0.03 0.03 -0.06 -0.04 0.03 -0.01 47 1 -0.12 0.15 0.27 0.21 0.06 -0.09 -0.12 0.09 0.20 48 1 0.01 -0.06 0.02 0.13 0.05 -0.22 0.08 -0.18 -0.04 49 1 0.01 0.04 0.15 -0.18 0.29 0.32 0.18 -0.17 -0.06 50 1 -0.24 0.09 -0.13 -0.01 0.00 -0.01 0.09 0.05 0.09 51 1 0.10 -0.02 0.06 0.03 0.00 0.02 -0.26 0.06 -0.15 52 1 0.01 0.14 0.17 0.00 0.00 0.00 0.01 0.19 0.22 53 1 0.00 -0.18 -0.23 0.01 -0.01 -0.01 -0.09 0.03 0.01 79 80 81 A A A Frequencies -- 1174.4419 1176.5171 1193.0784 Red. masses -- 1.4798 1.6640 1.7451 Frc consts -- 1.2026 1.3571 1.4636 IR Inten -- 2.2106 0.3806 14.8104 Dip. str. -- 7.5089 1.2905 49.5227 Rot. str. -- 10.3609 -4.5089 -33.4513 E-M angle -- 42.3883 139.5015 110.8864 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.01 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.04 3 6 0.02 -0.01 -0.03 0.02 -0.02 0.00 -0.03 0.02 0.08 4 6 0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 5 6 -0.03 -0.02 -0.01 -0.04 -0.07 0.01 0.00 -0.04 0.02 6 6 -0.02 0.00 0.00 -0.03 -0.04 0.02 0.00 -0.04 0.02 7 6 0.05 0.03 0.03 0.07 0.15 0.00 0.00 0.10 -0.04 8 6 -0.03 0.00 -0.01 -0.03 0.00 -0.02 0.08 0.01 0.05 9 6 -0.01 0.01 -0.04 0.00 -0.04 0.01 -0.04 0.03 -0.06 10 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.05 11 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 0.07 12 6 0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.03 -0.02 -0.06 13 6 0.00 0.00 0.02 0.02 0.04 0.00 -0.01 0.00 0.04 14 6 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.02 15 6 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 16 6 0.01 0.01 -0.02 0.06 -0.02 -0.04 0.02 -0.06 0.01 17 6 0.00 -0.01 0.01 -0.04 0.00 0.04 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 19 1 -0.08 0.00 0.05 -0.02 -0.06 0.08 -0.03 0.07 0.01 20 6 0.01 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.01 0.03 21 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.10 0.06 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.01 23 6 -0.07 -0.08 -0.05 0.03 0.03 0.02 -0.01 0.00 0.00 24 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.13 0.00 -0.04 -0.12 0.00 -0.03 0.15 -0.01 0.04 26 1 0.19 0.02 0.01 -0.02 -0.06 0.00 -0.08 0.08 0.02 27 1 -0.04 0.03 0.13 0.10 0.10 -0.08 0.01 -0.30 -0.25 28 1 0.00 0.06 -0.03 0.01 0.01 0.00 -0.25 -0.06 0.16 29 1 -0.04 -0.06 0.01 0.00 0.00 -0.01 0.11 -0.02 -0.11 30 1 0.06 0.02 0.01 0.05 0.15 0.11 -0.02 0.09 0.07 31 1 -0.01 0.08 0.06 0.04 0.13 -0.03 0.05 0.04 -0.09 32 1 0.07 -0.08 -0.06 0.13 -0.16 -0.26 0.02 -0.04 -0.15 33 1 0.02 -0.02 0.00 -0.11 -0.10 -0.02 -0.14 -0.06 -0.01 34 1 0.01 -0.01 0.02 -0.05 0.00 -0.04 -0.07 0.01 -0.06 35 1 -0.05 -0.06 0.01 -0.01 -0.02 -0.03 0.07 0.07 -0.04 36 1 0.05 -0.02 -0.03 -0.01 0.02 -0.02 -0.23 0.16 -0.07 37 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.12 -0.05 0.03 38 1 -0.03 0.02 -0.05 0.00 0.02 -0.02 -0.09 -0.17 0.02 39 1 0.04 -0.05 0.03 0.01 0.04 -0.01 0.13 0.20 -0.12 40 1 0.01 -0.03 0.02 -0.08 -0.13 0.07 0.05 -0.04 0.03 41 1 0.03 0.02 -0.01 0.14 0.12 -0.05 0.02 0.06 0.00 42 1 -0.08 -0.03 0.00 -0.20 -0.11 0.01 -0.08 -0.01 -0.01 43 1 -0.03 -0.01 -0.17 -0.03 -0.03 -0.32 0.09 0.03 0.39 44 1 0.02 0.01 0.12 0.02 0.08 0.32 -0.04 0.01 -0.10 45 1 -0.04 0.08 0.03 -0.20 0.27 -0.02 -0.05 0.00 -0.10 46 1 0.09 -0.11 0.00 0.20 -0.27 0.00 -0.15 0.17 0.02 47 1 0.03 -0.03 -0.05 -0.05 0.02 0.06 0.04 -0.08 -0.13 48 1 -0.03 0.05 0.02 -0.01 -0.03 0.03 -0.07 0.10 0.05 49 1 -0.05 0.04 0.01 0.04 -0.05 -0.03 -0.07 0.04 -0.03 50 1 0.06 0.12 0.10 -0.05 -0.04 -0.05 -0.03 0.02 -0.01 51 1 -0.47 0.12 -0.29 0.19 -0.05 0.12 -0.08 0.02 -0.05 52 1 0.00 0.37 0.45 0.00 -0.15 -0.17 -0.01 0.04 0.05 53 1 -0.14 -0.05 -0.10 0.06 0.01 0.02 -0.01 -0.04 -0.04 82 83 84 A A A Frequencies -- 1200.3866 1221.9782 1228.3193 Red. masses -- 1.6880 1.7101 1.4335 Frc consts -- 1.4331 1.5045 1.2743 IR Inten -- 1.4273 1.9059 5.1417 Dip. str. -- 4.7437 6.2221 16.6995 Rot. str. -- 9.1288 -6.6010 -0.3555 E-M angle -- 45.1073 119.2908 90.4949 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 -0.02 -0.03 0.00 -0.01 0.00 -0.02 3 6 0.02 0.00 0.04 -0.02 0.07 0.03 -0.01 0.02 0.05 4 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.05 0.06 5 6 0.05 0.03 0.03 0.02 0.03 -0.08 0.01 0.00 0.01 6 6 0.04 0.02 0.02 0.01 0.00 -0.08 0.01 0.00 0.01 7 6 -0.10 -0.10 -0.08 -0.03 -0.03 0.19 -0.04 0.00 -0.03 8 6 0.02 -0.03 0.04 0.00 0.01 -0.01 0.04 0.00 0.03 9 6 0.00 0.05 -0.05 -0.01 -0.01 0.00 -0.06 -0.06 -0.07 10 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 11 6 -0.01 0.01 0.04 0.00 0.01 0.01 -0.02 0.00 -0.04 12 6 0.03 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.02 0.02 13 6 -0.01 0.00 0.02 0.01 0.03 0.00 0.03 -0.02 0.02 14 6 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 15 6 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 16 6 0.05 0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 17 6 -0.04 -0.01 0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 18 6 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.01 19 1 -0.04 -0.06 0.07 -0.06 -0.07 0.09 -0.15 0.25 -0.08 20 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.03 0.03 0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.16 -0.10 0.03 -0.07 -0.02 -0.03 -0.15 -0.09 0.00 26 1 -0.29 -0.05 -0.03 0.16 0.09 0.03 0.08 0.10 0.02 27 1 0.20 0.39 -0.09 0.19 0.01 -0.48 0.06 0.03 -0.09 28 1 -0.15 -0.04 0.10 -0.03 -0.02 0.02 0.13 0.22 -0.13 29 1 0.07 -0.01 -0.06 0.02 0.00 -0.02 -0.02 -0.07 -0.02 30 1 -0.13 0.00 0.00 0.08 -0.25 -0.21 -0.04 0.02 0.01 31 1 0.01 -0.12 -0.07 -0.07 -0.10 0.10 0.01 -0.03 -0.04 32 1 -0.15 0.17 0.14 0.02 0.00 0.19 -0.04 0.04 0.01 33 1 -0.02 -0.01 -0.01 0.17 0.24 0.05 -0.04 -0.01 0.00 34 1 0.03 0.07 -0.04 -0.11 -0.20 0.12 -0.01 0.02 -0.03 35 1 0.08 0.08 -0.04 -0.06 0.02 0.17 0.04 0.05 -0.02 36 1 -0.13 0.08 -0.03 -0.05 0.04 -0.01 0.45 -0.23 -0.05 37 1 0.05 -0.02 0.01 0.05 -0.03 0.01 -0.31 0.18 0.01 38 1 -0.06 -0.12 0.02 -0.01 0.00 -0.02 0.00 0.05 -0.03 39 1 0.07 0.11 -0.07 0.02 0.04 -0.02 -0.04 -0.33 0.20 40 1 -0.08 -0.03 0.02 -0.14 -0.11 0.06 0.02 -0.02 0.01 41 1 -0.02 0.01 0.00 0.13 0.06 -0.04 -0.15 -0.04 0.03 42 1 0.06 -0.03 0.04 -0.13 0.00 -0.07 0.01 0.03 0.01 43 1 -0.02 -0.05 -0.35 0.06 0.00 0.19 0.08 -0.02 0.18 44 1 -0.02 0.08 0.17 0.04 0.00 0.19 -0.05 0.05 -0.03 45 1 -0.10 0.12 -0.01 -0.15 0.20 -0.04 -0.12 0.11 -0.08 46 1 0.21 -0.28 0.03 0.07 -0.10 -0.04 0.06 -0.08 0.06 47 1 0.07 -0.03 -0.09 0.00 0.00 0.00 -0.08 -0.05 -0.01 48 1 0.00 0.06 -0.02 -0.01 -0.01 0.01 -0.09 0.05 0.12 49 1 -0.07 0.07 0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.12 50 1 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 51 1 -0.05 0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.02 52 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 85 86 87 A A A Frequencies -- 1250.3525 1253.2625 1265.8679 Red. masses -- 1.3034 1.3231 1.3959 Frc consts -- 1.2006 1.2244 1.3179 IR Inten -- 20.1986 5.8095 3.1552 Dip. str. -- 64.4460 18.4928 9.9438 Rot. str. -- 17.0548 -12.5039 -27.1881 E-M angle -- 71.9534 117.3372 126.5094 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 2 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.01 3 6 0.00 0.03 0.01 0.00 0.02 0.01 0.01 0.02 0.06 4 6 -0.01 0.01 0.00 0.01 -0.03 -0.04 0.04 -0.03 -0.02 5 6 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.02 0.00 0.01 6 6 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.01 7 6 0.05 -0.01 0.04 0.03 -0.03 -0.03 -0.06 0.00 -0.04 8 6 0.04 -0.01 0.03 -0.03 0.00 -0.02 0.02 0.02 0.00 9 6 0.01 0.01 -0.01 0.02 0.05 0.03 -0.06 0.03 -0.01 10 6 0.01 0.00 0.01 -0.01 0.03 0.03 -0.05 0.03 0.00 11 6 -0.01 -0.01 -0.01 0.02 -0.02 0.00 0.05 -0.01 0.01 12 6 0.02 0.01 0.01 -0.01 0.02 0.02 -0.05 0.01 0.02 13 6 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.04 -0.01 0.00 14 6 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 15 6 -0.05 0.02 0.04 -0.04 0.01 0.03 0.02 0.00 0.01 16 6 0.04 0.00 -0.03 0.02 -0.02 0.00 0.03 0.00 -0.01 17 6 0.01 0.02 0.02 -0.06 -0.02 -0.02 0.01 0.02 0.03 18 6 -0.05 -0.02 -0.01 0.04 0.01 0.01 -0.02 -0.04 -0.02 19 1 0.17 0.23 -0.23 0.27 0.11 -0.20 -0.04 0.07 -0.02 20 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.23 0.07 0.03 -0.11 -0.03 -0.02 0.03 0.01 -0.01 26 1 -0.28 -0.09 -0.02 0.15 0.05 0.01 0.36 0.19 0.04 27 1 0.09 -0.14 -0.31 0.06 0.12 -0.04 -0.03 -0.22 -0.02 28 1 0.01 0.00 -0.01 0.09 -0.04 -0.06 0.07 0.03 -0.09 29 1 0.01 0.03 -0.01 -0.15 -0.03 0.14 -0.23 -0.14 0.17 30 1 0.06 -0.04 -0.03 0.01 0.03 0.02 -0.06 0.00 0.00 31 1 -0.02 0.05 0.07 -0.01 0.05 0.04 0.02 -0.04 -0.04 32 1 0.04 -0.04 0.02 0.01 -0.01 0.01 -0.05 0.05 0.00 33 1 0.05 0.00 0.00 0.00 -0.06 -0.01 -0.05 0.00 0.00 34 1 0.02 -0.02 0.04 0.05 0.04 -0.01 -0.02 0.03 -0.04 35 1 -0.05 -0.06 0.02 -0.01 -0.04 -0.04 0.05 0.06 -0.02 36 1 0.07 -0.05 0.02 -0.14 0.05 0.06 -0.11 0.06 0.00 37 1 -0.11 0.06 -0.01 0.20 -0.12 -0.01 0.34 -0.20 0.01 38 1 0.01 -0.07 0.07 0.05 0.11 -0.02 0.04 0.35 -0.19 39 1 -0.02 0.00 -0.01 -0.02 0.06 -0.04 0.00 -0.11 0.10 40 1 0.35 0.14 -0.07 0.29 0.13 -0.07 -0.09 -0.07 0.05 41 1 -0.23 -0.10 0.06 -0.23 -0.09 0.07 -0.09 -0.06 0.01 42 1 0.05 0.03 0.07 0.07 0.07 0.04 -0.02 -0.01 0.00 43 1 -0.10 0.02 -0.35 0.14 -0.03 0.35 -0.09 0.02 -0.31 44 1 0.08 -0.03 0.30 -0.07 0.09 -0.06 0.06 -0.03 0.19 45 1 0.13 -0.10 0.08 -0.26 0.28 -0.09 0.09 -0.08 0.05 46 1 -0.05 0.03 -0.11 0.19 -0.22 0.10 -0.14 0.15 -0.09 47 1 0.00 0.00 0.00 0.03 0.01 0.00 0.02 -0.04 -0.05 48 1 -0.01 0.01 0.00 0.04 -0.01 -0.06 -0.01 0.04 0.00 49 1 0.00 0.01 0.00 -0.02 0.04 0.05 -0.04 0.01 -0.03 50 1 0.03 -0.01 0.02 0.05 -0.01 0.02 -0.01 0.00 -0.01 51 1 0.01 0.00 0.01 0.03 -0.01 0.02 0.02 -0.01 0.01 52 1 0.01 0.02 0.02 0.01 0.02 0.03 -0.01 -0.02 -0.01 53 1 0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.01 0.00 88 89 90 A A A Frequencies -- 1275.5517 1281.3102 1285.5323 Red. masses -- 1.5083 1.3472 1.7497 Frc consts -- 1.4459 1.3032 1.7036 IR Inten -- 3.4986 4.0252 23.2649 Dip. str. -- 10.9422 12.5326 72.1980 Rot. str. -- 29.7751 4.7367 48.6353 E-M angle -- 29.5432 84.1649 2.4524 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 -0.05 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.03 0.05 0.05 0.00 0.02 -0.01 0.01 0.07 -0.04 4 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.00 0.01 0.02 -0.01 0.01 0.00 -0.04 0.02 0.01 6 6 0.00 0.01 0.03 -0.01 0.01 0.01 -0.04 0.03 0.02 7 6 -0.01 -0.06 -0.08 0.04 -0.03 -0.02 0.12 -0.10 -0.06 8 6 -0.04 0.03 -0.05 0.01 0.00 0.01 0.04 0.00 0.02 9 6 0.05 -0.04 0.04 -0.01 0.00 0.01 -0.03 -0.01 -0.02 10 6 0.03 -0.01 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.03 11 6 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 12 6 0.04 -0.01 -0.02 0.00 0.00 0.02 -0.03 0.00 0.00 13 6 -0.03 0.02 0.00 0.02 0.00 -0.02 0.04 0.01 -0.01 14 6 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.03 15 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 16 6 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.06 0.02 0.02 17 6 -0.02 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.07 18 6 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.04 0.04 19 1 0.09 -0.07 0.01 -0.16 0.00 0.05 -0.20 -0.10 0.14 20 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.09 -0.04 0.03 -0.04 0.01 -0.01 23 6 0.00 0.00 0.00 -0.02 0.08 0.07 0.01 -0.03 -0.03 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.10 0.06 -0.03 0.07 0.03 0.00 0.24 0.09 0.02 26 1 0.59 0.24 0.06 -0.08 -0.04 -0.01 -0.27 -0.12 -0.02 27 1 -0.05 -0.22 0.03 -0.01 -0.05 -0.03 -0.07 -0.17 -0.04 28 1 -0.01 -0.04 0.03 0.04 0.01 -0.03 -0.09 0.00 0.06 29 1 0.16 0.13 -0.10 -0.03 -0.02 0.03 0.01 -0.05 -0.04 30 1 -0.04 0.04 0.03 0.02 0.02 0.01 0.05 0.06 0.04 31 1 0.00 0.01 0.01 -0.01 0.04 0.04 -0.03 0.12 0.12 32 1 -0.04 0.05 0.03 0.01 -0.01 0.02 0.02 -0.02 0.06 33 1 -0.03 -0.07 -0.01 0.02 -0.04 -0.01 0.07 -0.13 -0.03 34 1 0.06 0.09 -0.04 0.05 0.03 0.01 0.15 0.09 0.02 35 1 0.03 0.00 -0.07 -0.02 -0.04 -0.03 -0.05 -0.12 -0.09 36 1 0.04 -0.03 0.03 0.01 -0.02 0.02 -0.01 0.03 -0.06 37 1 -0.22 0.13 -0.02 0.02 -0.01 -0.01 0.08 -0.05 0.02 38 1 -0.02 -0.29 0.18 0.01 0.04 -0.01 -0.02 0.14 -0.12 39 1 -0.01 0.15 -0.12 -0.02 0.01 -0.01 0.03 -0.14 0.11 40 1 0.04 0.03 -0.02 -0.01 0.02 -0.01 -0.18 -0.06 0.05 41 1 0.08 0.05 -0.02 -0.05 -0.06 0.02 0.10 -0.02 -0.04 42 1 0.06 0.00 0.03 0.04 0.02 0.01 0.12 0.01 0.02 43 1 -0.02 0.01 -0.08 0.01 0.00 0.06 0.04 0.00 0.18 44 1 0.04 0.00 0.24 0.02 0.00 0.10 0.08 0.00 0.33 45 1 -0.10 0.17 0.02 -0.06 0.09 0.01 -0.18 0.26 0.04 46 1 -0.06 0.06 -0.07 0.02 -0.02 -0.02 0.03 -0.02 -0.07 47 1 -0.03 0.04 0.07 0.00 0.00 0.00 -0.01 -0.02 -0.02 48 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 49 1 0.05 -0.03 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 50 1 0.01 0.00 0.00 -0.35 0.11 -0.17 0.11 -0.04 0.05 51 1 -0.02 0.01 -0.01 -0.41 0.09 -0.29 0.18 -0.04 0.12 52 1 0.01 0.01 0.00 -0.04 -0.32 -0.41 0.00 0.11 0.16 53 1 0.00 -0.01 0.00 0.02 -0.27 -0.30 -0.01 0.13 0.14 91 92 93 A A A Frequencies -- 1311.3356 1317.1011 1324.8614 Red. masses -- 1.3035 1.2432 1.2137 Frc consts -- 1.3207 1.2707 1.2552 IR Inten -- 13.2192 5.6223 25.7888 Dip. str. -- 40.2160 17.0294 77.6547 Rot. str. -- 25.1399 19.0013 24.4574 E-M angle -- 71.4561 58.8955 66.7906 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.07 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 8 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 13 6 0.00 0.01 -0.01 -0.02 -0.04 0.08 0.00 0.01 -0.01 14 6 -0.01 0.00 0.01 -0.06 -0.02 -0.01 0.03 0.01 0.00 15 6 0.00 0.01 0.02 0.04 0.00 -0.02 0.00 0.00 0.00 16 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 17 6 -0.01 0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 18 6 0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 19 1 0.01 -0.14 0.07 0.30 0.37 -0.28 -0.07 -0.03 0.04 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.08 23 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.09 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.42 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.02 0.00 -0.01 -0.10 -0.05 -0.01 -0.02 0.00 0.00 27 1 0.07 0.25 -0.07 -0.04 -0.03 0.06 0.00 0.02 0.01 28 1 0.01 0.00 0.00 0.16 0.07 -0.14 0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.15 -0.04 0.14 -0.02 -0.01 0.01 30 1 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 32 1 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 33 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.02 -0.05 0.07 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 38 1 0.00 -0.01 0.00 0.04 -0.09 0.11 -0.01 -0.05 0.03 39 1 0.00 0.00 0.00 -0.03 0.10 -0.09 0.00 0.01 0.00 40 1 0.09 0.06 -0.01 -0.23 -0.17 0.09 -0.05 -0.04 0.02 41 1 -0.01 -0.06 -0.01 0.46 0.33 -0.16 -0.13 -0.10 0.03 42 1 0.14 0.04 0.07 0.08 -0.03 0.01 -0.07 0.00 -0.03 43 1 0.04 0.03 0.21 0.01 0.01 0.08 -0.01 0.00 -0.03 44 1 0.15 -0.02 0.57 0.05 -0.01 0.16 0.00 0.00 -0.02 45 1 0.15 -0.18 0.05 0.02 -0.01 0.03 -0.04 0.05 -0.01 46 1 -0.25 0.32 0.00 -0.01 0.01 -0.01 -0.05 0.06 -0.01 47 1 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 48 1 0.03 -0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 49 1 -0.01 0.01 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.06 0.00 0.04 0.56 -0.06 0.36 51 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.16 0.03 52 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.14 0.02 -0.05 53 1 0.00 0.00 0.00 -0.01 -0.08 -0.09 -0.09 -0.40 -0.50 94 95 96 A A A Frequencies -- 1327.3682 1332.9032 1345.3149 Red. masses -- 1.2548 1.3180 1.5414 Frc consts -- 1.3026 1.3796 1.6437 IR Inten -- 4.9006 1.6146 2.3819 Dip. str. -- 14.7289 4.8326 7.0632 Rot. str. -- -23.0956 12.4982 -6.3706 E-M angle -- 142.1952 49.2792 102.5151 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 0.02 0.00 0.02 0.04 0.00 0.01 0.05 -0.01 -0.10 4 6 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 5 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 7 6 -0.02 0.01 0.00 -0.02 0.02 -0.01 -0.11 0.04 0.03 8 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.03 0.00 0.02 10 6 -0.02 -0.01 -0.05 0.02 0.01 0.04 0.00 -0.01 -0.03 11 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.02 0.03 0.00 -0.02 -0.03 0.00 0.01 0.02 13 6 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.05 0.00 0.01 14 6 -0.06 -0.02 0.03 0.03 0.03 0.00 0.04 0.01 -0.04 15 6 -0.01 0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.03 16 6 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.05 -0.02 0.00 17 6 0.00 -0.01 -0.02 0.00 -0.02 -0.05 -0.02 0.00 -0.07 18 6 -0.05 0.06 -0.01 -0.08 0.09 -0.01 0.00 -0.01 0.04 19 1 0.17 -0.12 0.00 -0.27 0.00 0.10 0.19 0.11 -0.14 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 23 6 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 0.02 0.00 0.06 0.02 0.01 0.22 0.13 0.00 26 1 0.09 0.03 0.01 0.02 -0.01 0.00 -0.09 -0.07 -0.01 27 1 0.01 -0.14 -0.05 -0.03 -0.25 -0.02 -0.18 -0.01 0.40 28 1 -0.18 -0.05 0.14 0.16 0.04 -0.12 -0.17 -0.07 0.14 29 1 0.22 0.03 -0.19 -0.17 -0.03 0.15 0.14 0.05 -0.12 30 1 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.10 -0.04 -0.02 31 1 0.00 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.07 -0.03 32 1 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.05 0.05 -0.03 33 1 -0.02 0.01 0.00 -0.04 0.01 0.00 -0.10 0.05 0.00 34 1 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.11 -0.05 -0.02 35 1 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.02 0.07 36 1 0.04 0.02 -0.10 -0.04 -0.01 0.07 0.01 0.02 -0.06 37 1 0.09 -0.05 0.00 -0.05 0.03 0.00 -0.04 0.02 0.00 38 1 -0.02 0.20 -0.15 0.01 -0.17 0.11 -0.02 0.13 -0.09 39 1 0.05 -0.28 0.20 -0.04 0.23 -0.16 0.03 -0.12 0.09 40 1 0.22 0.19 -0.10 -0.13 -0.09 0.07 -0.13 -0.18 0.11 41 1 0.27 0.20 -0.06 -0.18 -0.18 0.04 -0.25 -0.17 0.04 42 1 0.25 0.03 0.11 0.11 0.03 0.05 -0.19 0.01 -0.07 43 1 0.04 -0.01 0.11 0.08 -0.02 0.20 0.07 0.00 0.19 44 1 0.01 0.00 0.06 0.06 -0.01 0.20 0.08 0.01 0.38 45 1 0.17 -0.20 0.03 0.24 -0.29 0.06 -0.07 0.11 0.04 46 1 0.21 -0.28 0.05 0.30 -0.39 0.06 -0.01 0.04 -0.01 47 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.03 0.01 48 1 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 49 1 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.04 -0.01 0.04 50 1 0.10 -0.01 0.06 0.03 -0.01 0.02 -0.03 0.00 -0.02 51 1 -0.03 -0.03 -0.02 0.04 -0.01 0.03 -0.03 0.01 -0.02 52 1 0.02 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.02 -0.02 53 1 -0.03 -0.11 -0.14 0.00 0.02 0.03 0.00 0.01 0.00 97 98 99 A A A Frequencies -- 1357.5549 1369.2940 1373.1632 Red. masses -- 1.4506 1.2685 1.3534 Frc consts -- 1.5751 1.4013 1.5035 IR Inten -- 3.0855 1.4781 8.0936 Dip. str. -- 9.0673 4.3065 23.5140 Rot. str. -- 12.3273 2.7590 -6.1842 E-M angle -- 27.8877 71.2135 98.4288 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.09 -0.01 -0.01 3 6 0.03 0.00 -0.07 -0.01 -0.05 0.01 0.00 -0.09 0.00 4 6 0.00 -0.01 0.00 -0.07 -0.04 0.03 0.03 0.02 -0.03 5 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 6 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.07 0.03 0.04 0.02 0.00 0.00 0.03 0.01 0.00 8 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 9 6 -0.04 0.00 -0.01 0.04 0.01 0.04 -0.02 0.01 0.02 10 6 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.06 -0.04 0.00 11 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.01 -0.03 0.03 12 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.01 13 6 0.07 -0.01 -0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 14 6 -0.07 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 0.01 15 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.05 -0.04 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 17 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 6 0.03 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.01 19 1 -0.35 -0.08 0.17 -0.33 0.38 -0.10 -0.13 0.11 -0.02 20 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.15 0.09 -0.01 0.15 0.09 0.00 0.36 0.21 -0.01 26 1 -0.11 -0.04 0.00 0.10 0.08 0.01 0.17 0.16 0.03 27 1 -0.12 0.01 0.27 0.13 0.28 -0.05 0.21 0.50 -0.04 28 1 0.18 0.07 -0.15 0.21 0.02 -0.14 -0.15 -0.04 0.10 29 1 -0.09 -0.04 0.08 0.31 0.12 -0.22 -0.19 -0.03 0.15 30 1 -0.05 -0.05 -0.03 0.02 -0.01 0.00 0.04 -0.05 -0.01 31 1 0.00 -0.05 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.06 32 1 -0.02 0.02 -0.02 0.02 -0.01 -0.03 0.04 -0.03 -0.06 33 1 -0.08 0.04 -0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 34 1 -0.09 -0.05 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 35 1 -0.01 -0.01 0.07 0.00 0.00 -0.02 -0.01 -0.01 -0.02 36 1 -0.03 0.00 0.05 -0.06 0.04 0.00 -0.13 0.08 -0.01 37 1 0.08 -0.05 0.00 0.34 -0.21 0.01 -0.30 0.19 0.00 38 1 0.01 -0.15 0.09 0.04 -0.22 0.17 -0.06 0.20 -0.18 39 1 -0.02 0.08 -0.05 0.06 -0.20 0.14 -0.03 0.08 -0.05 40 1 0.46 0.34 -0.17 -0.08 -0.07 0.05 -0.02 0.00 0.01 41 1 0.16 0.14 -0.03 -0.02 -0.03 0.00 0.07 0.02 -0.02 42 1 0.13 0.05 0.07 0.02 0.00 0.00 0.15 0.02 0.06 43 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.01 0.05 44 1 0.00 0.02 0.08 0.01 0.01 0.02 0.01 0.02 0.03 45 1 -0.13 0.18 -0.01 0.05 -0.04 0.02 0.05 -0.02 0.03 46 1 -0.07 0.11 -0.02 -0.02 0.01 0.04 -0.04 0.03 0.07 47 1 -0.02 -0.02 0.01 0.06 0.05 0.02 -0.01 0.02 0.08 48 1 -0.02 0.03 0.01 0.02 -0.01 -0.03 -0.07 0.05 0.03 49 1 -0.03 0.00 -0.05 0.05 -0.05 0.01 -0.01 0.05 0.03 50 1 0.04 0.00 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 51 1 0.04 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 52 1 0.02 0.03 0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 53 1 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 100 101 102 A A A Frequencies -- 1382.6601 1386.5411 1395.5831 Red. masses -- 1.4231 1.4195 1.3661 Frc consts -- 1.6029 1.6078 1.5676 IR Inten -- 8.0266 8.4320 2.6101 Dip. str. -- 23.1592 24.2609 7.4613 Rot. str. -- -16.0409 8.9592 -2.7791 E-M angle -- 125.4879 73.3902 98.5684 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 -0.03 0.01 -0.02 -0.06 -0.03 0.06 0.02 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 8 6 -0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 0.02 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 10 6 0.10 -0.07 -0.01 0.00 0.07 -0.02 -0.04 0.01 0.00 11 6 -0.02 0.02 0.02 0.01 -0.13 0.08 0.00 0.01 -0.01 12 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.00 13 6 0.03 -0.04 0.01 0.01 -0.02 0.00 -0.02 0.02 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.01 16 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.06 -0.11 17 6 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 0.02 0.05 18 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 19 1 -0.37 0.41 -0.10 -0.14 0.12 -0.02 0.05 -0.05 0.01 20 6 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.27 -0.16 0.01 -0.03 -0.02 0.00 -0.04 -0.01 -0.01 26 1 -0.06 -0.10 -0.03 -0.02 -0.01 0.00 -0.03 -0.01 0.00 27 1 -0.11 -0.28 0.01 -0.01 -0.02 0.00 -0.04 -0.04 0.04 28 1 0.00 -0.03 0.00 0.16 0.11 -0.15 -0.10 -0.04 0.08 29 1 -0.02 0.08 0.05 0.35 0.15 -0.22 0.00 -0.03 -0.02 30 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.12 -0.14 -0.06 31 1 -0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.11 -0.19 32 1 0.01 0.00 0.03 0.01 -0.01 0.00 0.12 -0.07 -0.07 33 1 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.12 -0.06 -0.05 34 1 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.13 -0.06 0.02 35 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.05 -0.12 0.04 36 1 -0.41 0.24 -0.03 0.18 -0.13 0.04 0.14 -0.07 -0.01 37 1 -0.22 0.14 0.02 -0.01 0.02 -0.16 0.07 -0.05 0.01 38 1 -0.08 0.13 -0.15 -0.02 0.42 -0.27 0.02 -0.09 0.07 39 1 0.03 -0.15 0.11 -0.05 0.46 -0.32 -0.01 0.00 0.00 40 1 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.27 -0.18 0.12 41 1 0.04 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.13 0.00 42 1 0.12 0.02 0.05 0.08 0.02 0.03 0.66 0.12 0.28 43 1 -0.01 0.00 -0.04 0.00 0.00 -0.01 -0.05 0.02 -0.04 44 1 -0.02 0.00 -0.04 -0.01 0.00 -0.01 -0.05 0.05 -0.11 45 1 -0.05 0.04 -0.02 -0.01 0.02 0.00 -0.07 0.11 -0.01 46 1 -0.01 0.01 -0.03 -0.01 0.02 0.00 -0.06 0.06 0.00 47 1 0.02 0.06 0.08 0.02 0.01 -0.03 -0.02 0.00 0.04 48 1 -0.02 -0.01 0.00 0.04 -0.03 -0.02 -0.03 0.01 0.02 49 1 0.04 0.02 0.08 0.04 -0.07 -0.02 -0.01 0.05 0.04 50 1 0.01 0.00 0.01 0.04 -0.01 0.02 -0.01 0.00 -0.01 51 1 0.01 -0.01 0.01 0.03 -0.02 0.02 -0.01 0.00 0.00 52 1 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.01 0.00 -0.01 53 1 -0.01 0.00 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1406.0204 1419.8078 1428.3496 Red. masses -- 1.3739 1.2790 1.2140 Frc consts -- 1.6003 1.5191 1.4593 IR Inten -- 2.5615 1.6653 10.1102 Dip. str. -- 7.2678 4.6792 28.2379 Rot. str. -- -13.9773 -2.9825 -6.5305 E-M angle -- 120.8354 107.6570 103.6195 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.08 -0.01 0.04 0.01 0.00 0.00 0.04 0.01 -0.02 5 6 -0.01 0.00 0.00 0.03 -0.05 -0.06 0.00 -0.01 0.00 6 6 0.01 0.00 0.00 -0.07 -0.07 0.00 0.02 0.02 0.00 7 6 0.00 0.00 0.01 -0.01 0.03 0.03 0.00 0.00 0.00 8 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 9 6 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.01 0.02 0.02 10 6 0.09 -0.03 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 11 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 14 6 0.02 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 15 6 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 -0.02 0.01 -0.03 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.31 -0.29 0.05 -0.01 0.01 0.00 -0.13 0.15 -0.03 20 6 -0.01 0.03 0.05 -0.01 0.01 0.01 -0.06 0.05 0.08 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.06 -0.02 0.06 0.01 0.03 0.01 0.03 -0.02 26 1 -0.03 0.03 0.01 0.01 -0.04 -0.02 0.01 0.03 0.02 27 1 0.01 0.04 0.01 -0.02 0.02 0.05 0.01 0.01 -0.01 28 1 0.44 0.14 -0.32 -0.05 -0.01 0.03 -0.23 -0.03 0.14 29 1 0.03 0.05 -0.02 -0.01 0.00 0.01 -0.08 0.00 0.09 30 1 0.03 -0.03 -0.01 -0.13 0.28 0.11 0.00 0.02 0.01 31 1 0.01 0.00 -0.03 0.00 0.14 0.28 0.01 0.05 0.03 32 1 0.01 -0.01 -0.02 -0.18 0.08 0.22 -0.03 0.02 0.01 33 1 -0.02 -0.02 -0.01 0.31 0.24 0.17 -0.10 -0.07 -0.05 34 1 -0.03 -0.02 0.01 0.34 0.15 -0.10 -0.10 -0.05 0.03 35 1 -0.01 -0.03 0.01 0.17 0.40 -0.07 -0.05 -0.12 0.04 36 1 -0.41 0.21 0.02 0.03 -0.01 0.00 0.09 -0.04 -0.02 37 1 -0.06 0.06 0.00 0.00 0.00 0.01 -0.04 0.02 0.03 38 1 -0.02 0.10 -0.05 0.00 -0.02 0.01 -0.01 -0.05 0.00 39 1 0.08 -0.14 0.09 0.00 0.00 0.00 -0.04 0.01 0.00 40 1 -0.08 -0.05 0.02 -0.07 -0.06 0.05 0.02 0.01 0.00 41 1 -0.02 -0.03 0.01 0.01 -0.05 -0.01 0.03 0.02 -0.01 42 1 0.13 0.03 0.05 0.29 0.05 0.13 0.01 0.02 -0.01 43 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 44 1 -0.01 0.01 -0.02 -0.01 -0.02 -0.03 0.00 0.02 -0.01 45 1 -0.01 0.02 0.00 -0.05 0.01 -0.03 0.02 0.01 0.01 46 1 -0.01 0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.02 47 1 -0.02 -0.10 -0.20 0.01 -0.02 -0.05 0.16 -0.10 -0.49 48 1 0.17 -0.06 -0.09 0.08 -0.01 -0.06 0.42 -0.23 -0.24 49 1 -0.03 -0.14 -0.19 0.00 -0.05 -0.06 0.12 -0.38 -0.23 50 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 52 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 53 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 106 107 108 A A A Frequencies -- 1436.7591 1480.3395 1486.5734 Red. masses -- 1.2077 1.0787 1.0850 Frc consts -- 1.4689 1.3928 1.4127 IR Inten -- 8.9633 6.5963 6.7257 Dip. str. -- 24.8882 17.7764 18.0492 Rot. str. -- 0.7432 -11.2969 1.1800 E-M angle -- 88.5377 116.2011 84.4042 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.05 -0.01 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.04 -0.06 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 6 6 0.06 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.04 -0.03 0.05 0.00 0.00 0.00 0.17 -0.33 0.45 26 1 0.06 -0.03 -0.03 0.00 0.00 0.00 0.27 -0.43 -0.26 27 1 0.04 0.05 -0.05 0.00 0.00 0.00 0.01 0.03 0.00 28 1 0.03 0.00 -0.02 0.02 -0.03 0.02 0.06 -0.07 0.03 29 1 0.02 0.00 -0.02 -0.02 -0.03 -0.02 -0.04 -0.08 -0.05 30 1 -0.21 0.38 0.14 0.00 0.00 0.00 0.25 0.08 0.05 31 1 -0.01 0.18 0.41 0.00 0.00 0.00 0.02 -0.03 -0.18 32 1 -0.22 0.11 0.27 0.00 0.00 0.00 0.05 -0.06 0.17 33 1 -0.29 -0.16 -0.13 0.00 0.00 0.00 -0.04 0.12 0.05 34 1 -0.27 -0.14 0.08 0.00 0.00 0.00 -0.05 0.08 -0.12 35 1 -0.15 -0.32 0.11 0.00 0.00 0.00 -0.02 -0.08 -0.02 36 1 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 37 1 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.03 38 1 0.00 0.01 0.00 0.04 0.00 0.08 0.04 0.05 0.06 39 1 0.01 0.00 0.00 0.08 -0.01 -0.03 0.09 0.00 -0.03 40 1 -0.05 -0.02 0.01 0.02 -0.01 0.02 0.01 0.01 -0.01 41 1 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 42 1 0.10 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 43 1 -0.04 0.01 0.01 0.00 0.00 0.00 -0.10 0.02 0.03 44 1 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.12 0.01 45 1 0.05 0.00 0.02 0.00 0.00 0.00 -0.08 -0.07 -0.08 46 1 -0.02 0.00 0.05 0.00 0.00 0.00 0.04 0.02 -0.12 47 1 -0.04 0.02 0.12 0.01 0.00 0.00 0.11 0.04 -0.07 48 1 -0.07 0.07 0.02 0.00 0.00 0.00 -0.04 0.00 0.03 49 1 -0.05 0.08 0.02 0.01 -0.01 0.00 0.10 -0.08 0.04 50 1 0.00 0.00 0.00 0.12 -0.29 -0.37 -0.01 0.02 0.02 51 1 0.00 0.00 0.00 -0.18 -0.43 0.11 0.01 0.03 -0.01 52 1 0.00 0.00 0.00 -0.40 -0.22 0.18 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.40 0.25 -0.21 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1488.5971 1492.4988 1492.9666 Red. masses -- 1.0877 1.0668 1.0955 Frc consts -- 1.4201 1.4001 1.4386 IR Inten -- 3.2092 2.4439 2.4790 Dip. str. -- 8.6005 6.5325 6.6243 Rot. str. -- 3.8902 -1.3089 5.8656 E-M angle -- 55.7056 97.5172 16.1115 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 11 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.00 18 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 19 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.03 23 6 0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 0.06 -0.09 -0.03 0.10 -0.12 0.02 -0.04 0.05 26 1 -0.05 0.09 0.05 -0.07 0.12 0.07 0.03 -0.05 -0.03 27 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.26 -0.35 0.19 -0.03 0.03 -0.02 -0.11 0.12 -0.06 29 1 -0.12 -0.37 -0.27 0.01 0.04 0.03 0.04 0.13 0.10 30 1 -0.06 -0.03 -0.02 -0.17 0.06 0.01 0.07 -0.02 0.00 31 1 0.00 0.01 0.04 -0.10 -0.20 0.14 0.04 0.07 -0.05 32 1 -0.01 0.02 -0.05 0.15 -0.10 0.01 -0.05 0.03 0.00 33 1 0.01 -0.04 -0.01 0.15 0.11 0.08 -0.06 -0.04 -0.03 34 1 0.01 -0.02 0.04 -0.24 0.09 -0.20 0.09 -0.03 0.07 35 1 0.01 0.03 0.01 0.04 -0.17 -0.30 -0.02 0.06 0.12 36 1 0.04 0.04 -0.04 -0.02 -0.04 0.03 -0.06 -0.13 0.10 37 1 -0.04 0.00 -0.06 0.01 0.01 0.05 0.04 0.05 0.16 38 1 0.21 0.25 0.29 0.02 0.00 0.03 0.01 -0.03 0.03 39 1 0.44 -0.03 -0.15 0.03 -0.01 -0.01 0.01 -0.02 0.01 40 1 0.00 0.00 0.00 0.03 -0.01 0.03 -0.05 0.02 -0.05 41 1 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.03 0.05 0.03 42 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 1 0.02 -0.01 -0.01 -0.35 0.08 0.08 0.13 -0.03 -0.03 44 1 0.00 -0.03 0.00 0.00 0.39 0.01 0.00 -0.15 0.00 45 1 0.03 0.02 0.03 -0.12 -0.15 -0.14 0.05 0.06 0.05 46 1 -0.01 -0.01 0.04 0.08 0.04 -0.22 -0.03 -0.01 0.08 47 1 0.08 0.05 0.00 -0.04 -0.05 -0.05 -0.03 -0.01 0.01 48 1 0.00 0.07 -0.04 0.00 -0.09 0.05 0.01 -0.01 0.00 49 1 0.03 -0.07 -0.03 0.01 0.04 0.05 -0.02 0.02 -0.01 50 1 -0.04 0.10 0.12 -0.04 0.10 0.13 -0.10 0.27 0.35 51 1 0.06 0.13 -0.04 0.07 0.14 -0.04 0.17 0.37 -0.11 52 1 -0.03 -0.02 0.02 -0.12 -0.07 0.06 -0.32 -0.19 0.16 53 1 -0.03 0.02 -0.02 -0.13 0.08 -0.07 -0.34 0.20 -0.19 112 113 114 A A A Frequencies -- 1496.6841 1498.8443 1503.3271 Red. masses -- 1.0818 1.0607 1.0914 Frc consts -- 1.4277 1.4040 1.4532 IR Inten -- 10.8870 6.7294 6.2075 Dip. str. -- 29.0193 17.9114 16.4730 Rot. str. -- 7.3508 0.9563 -8.1787 E-M angle -- 61.8166 86.1974 117.7188 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.06 0.05 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 19 1 0.03 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 20 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 -0.01 -0.05 0.10 -0.13 0.01 -0.03 0.04 26 1 0.00 0.01 0.00 -0.07 0.13 0.07 0.02 -0.04 -0.02 27 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 28 1 0.13 -0.12 0.05 -0.05 0.02 0.00 0.02 -0.01 0.00 29 1 -0.05 -0.14 -0.09 0.03 0.04 0.01 0.00 -0.01 -0.01 30 1 0.06 -0.02 0.00 0.26 -0.07 -0.01 -0.04 0.00 0.00 31 1 0.03 0.07 -0.04 0.15 0.32 -0.18 -0.02 -0.03 0.02 32 1 -0.05 0.03 0.01 -0.23 0.15 0.03 0.02 -0.01 -0.03 33 1 -0.03 0.03 0.01 -0.26 0.18 0.03 -0.02 -0.04 -0.02 34 1 0.02 0.02 -0.02 0.17 0.09 -0.07 0.04 -0.03 0.05 35 1 -0.01 -0.01 0.04 -0.10 -0.03 0.29 -0.01 0.03 0.05 36 1 0.20 0.40 -0.31 -0.03 -0.08 0.05 0.00 0.02 -0.01 37 1 -0.08 -0.18 -0.49 0.01 0.04 0.09 0.00 -0.01 -0.02 38 1 -0.16 -0.19 -0.20 0.04 0.05 0.05 0.00 0.00 -0.01 39 1 -0.31 0.04 0.09 0.08 -0.01 -0.02 -0.01 0.00 0.01 40 1 0.00 0.00 0.00 0.06 -0.03 0.07 0.41 -0.23 0.49 41 1 0.00 0.00 0.00 0.04 -0.07 -0.04 0.27 -0.53 -0.29 42 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.02 -0.01 43 1 -0.06 0.01 0.01 -0.19 0.04 0.04 0.06 -0.02 -0.03 44 1 0.00 0.06 0.00 0.00 0.20 0.00 -0.02 -0.06 -0.08 45 1 -0.03 -0.03 -0.03 -0.16 -0.17 -0.16 0.01 0.02 0.01 46 1 0.02 0.01 -0.05 0.10 0.04 -0.26 0.00 -0.02 0.03 47 1 0.05 0.05 0.05 -0.05 0.02 0.14 -0.06 -0.07 -0.07 48 1 0.01 0.10 -0.06 0.06 0.14 -0.13 -0.01 -0.13 0.08 49 1 -0.01 -0.04 -0.06 -0.13 0.02 -0.14 0.02 0.05 0.07 50 1 -0.03 0.08 0.09 0.00 -0.01 -0.01 -0.02 0.04 0.04 51 1 0.04 0.10 -0.03 0.00 -0.01 0.00 0.02 0.05 -0.02 52 1 -0.13 -0.08 0.06 0.02 0.01 -0.01 -0.01 -0.01 0.00 53 1 -0.13 0.08 -0.07 0.02 -0.01 0.01 -0.01 0.00 -0.01 115 116 117 A A A Frequencies -- 1505.3318 1507.3759 1511.3678 Red. masses -- 1.0705 1.0762 1.0548 Frc consts -- 1.4292 1.4408 1.4196 IR Inten -- 3.8168 3.7114 6.1369 Dip. str. -- 10.1152 9.8226 16.1989 Rot. str. -- 2.7788 -0.4284 -9.0099 E-M angle -- 48.5611 91.2240 127.4993 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.01 0.03 0.01 0.01 -0.01 0.00 5 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.02 0.00 0.02 -0.02 0.00 0.01 0.00 0.03 7 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 0.00 11 6 0.03 0.00 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 18 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 19 1 0.04 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.02 0.00 20 6 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 -0.05 0.04 -0.02 0.08 -0.09 -0.03 0.05 -0.07 26 1 0.02 -0.04 -0.02 -0.04 0.09 0.05 -0.04 0.06 0.04 27 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 28 1 0.11 -0.12 0.06 0.20 -0.22 0.11 -0.10 0.09 -0.03 29 1 -0.03 -0.13 -0.11 -0.07 -0.23 -0.19 0.04 0.11 0.08 30 1 -0.04 -0.11 -0.05 -0.03 0.11 0.04 0.18 0.11 0.06 31 1 0.05 0.11 0.01 -0.08 -0.16 0.04 0.00 -0.04 -0.10 32 1 -0.10 0.09 -0.12 0.14 -0.11 0.09 0.04 -0.06 0.20 33 1 0.21 -0.21 -0.06 -0.23 0.25 0.07 0.09 0.18 0.10 34 1 -0.07 -0.13 0.15 0.07 0.16 -0.19 -0.26 0.14 -0.27 35 1 0.08 0.08 -0.17 -0.09 -0.12 0.17 0.02 -0.22 -0.27 36 1 -0.11 -0.21 0.17 -0.10 -0.19 0.16 0.03 0.03 -0.03 37 1 0.05 0.10 0.25 0.05 0.09 0.22 -0.01 -0.01 -0.03 38 1 -0.11 -0.12 -0.17 -0.13 -0.14 -0.20 0.04 0.04 0.05 39 1 -0.25 0.04 0.07 -0.29 0.05 0.07 0.08 -0.02 -0.02 40 1 0.05 -0.03 0.06 -0.02 0.01 -0.02 0.08 -0.04 0.08 41 1 0.03 -0.06 -0.04 0.00 0.03 0.01 0.05 -0.09 -0.05 42 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 43 1 -0.17 0.04 0.04 0.21 -0.05 -0.05 0.24 -0.06 -0.06 44 1 -0.01 0.19 -0.01 0.00 -0.23 0.00 0.00 -0.27 -0.02 45 1 0.04 0.04 0.04 -0.05 -0.06 -0.05 0.05 0.05 0.05 46 1 -0.02 -0.01 0.06 0.03 0.01 -0.08 -0.03 -0.01 0.09 47 1 0.24 0.21 0.14 0.04 -0.01 -0.07 0.15 0.17 0.19 48 1 -0.04 0.33 -0.15 -0.03 -0.06 0.06 0.02 0.34 -0.21 49 1 0.03 -0.18 -0.14 0.07 -0.02 0.07 -0.07 -0.13 -0.21 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 1 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 53 1 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1514.0426 1524.4673 1531.9110 Red. masses -- 1.0636 1.0797 1.0555 Frc consts -- 1.4365 1.4784 1.4594 IR Inten -- 2.6398 28.2709 8.3933 Dip. str. -- 6.9557 73.9825 21.8579 Rot. str. -- 5.8576 -0.1566 -0.0928 E-M angle -- 28.5884 90.1202 90.1119 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 6 6 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 7 6 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 9 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.02 10 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 18 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.00 0.00 0.00 19 1 -0.03 0.05 -0.01 0.01 -0.02 0.00 -0.04 0.05 -0.02 20 6 0.03 0.02 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.04 -0.04 -0.02 0.06 -0.08 0.05 -0.09 0.12 26 1 -0.03 0.03 0.02 -0.06 0.06 0.04 0.07 -0.11 -0.06 27 1 -0.02 -0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 28 1 0.11 -0.15 0.08 0.00 0.03 -0.02 -0.01 -0.07 0.06 29 1 -0.02 -0.13 -0.13 0.00 0.02 0.02 0.02 -0.03 -0.06 30 1 0.34 0.04 0.04 0.13 0.15 0.07 -0.15 0.04 0.00 31 1 0.13 0.21 -0.22 -0.04 -0.15 -0.08 -0.12 -0.26 0.08 32 1 -0.17 0.08 0.19 0.13 -0.12 0.21 0.22 -0.14 -0.03 33 1 0.19 -0.03 0.02 -0.16 0.14 0.03 -0.05 -0.03 -0.02 34 1 -0.21 -0.01 -0.05 0.19 0.10 -0.06 0.09 -0.02 0.05 35 1 0.07 -0.06 -0.27 -0.05 0.04 0.20 -0.01 0.06 0.10 36 1 -0.03 -0.06 0.05 0.00 0.00 0.00 0.01 -0.02 0.01 37 1 0.02 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.02 38 1 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 39 1 -0.09 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 41 1 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 42 1 -0.04 -0.02 0.00 -0.05 0.00 -0.02 -0.03 -0.01 -0.01 43 1 -0.01 0.00 0.01 -0.31 0.06 0.07 -0.03 0.01 0.01 44 1 0.00 0.02 0.00 -0.01 0.34 0.00 0.00 0.03 0.00 45 1 0.10 0.10 0.10 0.27 0.27 0.27 0.01 0.01 0.01 46 1 -0.06 -0.03 0.15 -0.16 -0.08 0.44 0.00 -0.01 0.01 47 1 -0.35 -0.25 -0.05 0.09 0.05 -0.01 -0.33 -0.13 0.21 48 1 0.13 -0.27 0.05 -0.05 0.04 0.02 0.28 0.12 -0.30 49 1 -0.18 0.24 0.01 0.06 -0.05 0.04 -0.42 0.15 -0.40 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1536.3121 1731.1894 1743.3461 Red. masses -- 1.0588 8.9667 8.8737 Frc consts -- 1.4724 15.8333 15.8899 IR Inten -- 4.7596 89.5452 80.7180 Dip. str. -- 12.3594 206.3504 184.7115 Rot. str. -- -16.3057 -49.5476 57.9143 E-M angle -- 135.3375 99.0420 78.2571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.15 -0.15 -0.25 -0.14 0.14 0.23 2 6 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.02 3 6 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 5 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.01 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.03 0.02 -0.02 0.03 0.00 0.02 0.04 0.00 0.02 8 6 0.00 0.00 0.00 -0.23 0.24 0.37 0.21 -0.21 -0.34 9 6 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.01 0.01 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 -0.05 -0.01 -0.03 15 6 0.00 0.00 0.00 0.29 0.10 0.24 0.32 0.11 0.26 16 6 0.01 0.00 0.00 -0.27 -0.11 -0.28 -0.29 -0.12 -0.31 17 6 0.00 0.00 0.00 0.01 0.03 0.04 0.02 0.02 0.04 18 6 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.05 -0.03 0.00 -0.03 0.06 -0.03 20 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.10 -0.12 0.19 0.01 0.04 -0.16 -0.01 -0.03 26 1 -0.05 0.11 0.06 -0.07 0.02 0.01 0.09 -0.01 -0.02 27 1 -0.01 0.00 0.04 0.00 -0.05 0.01 0.03 0.06 -0.01 28 1 -0.01 0.01 0.00 0.02 0.04 -0.04 -0.03 -0.04 0.04 29 1 0.00 0.01 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 30 1 0.28 0.30 0.15 0.01 0.00 -0.01 0.01 -0.01 -0.01 31 1 -0.05 -0.21 -0.17 0.00 0.03 0.04 0.00 0.04 0.04 32 1 0.17 -0.18 0.42 0.01 -0.01 -0.01 -0.01 0.00 -0.01 33 1 0.09 -0.32 -0.14 -0.02 -0.01 -0.01 -0.02 0.01 0.00 34 1 0.06 -0.23 0.32 -0.01 -0.01 0.00 0.00 0.00 -0.01 35 1 0.06 0.20 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 36 1 0.00 0.00 0.00 0.05 0.03 -0.03 -0.04 -0.02 0.02 37 1 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.02 0.04 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 40 1 0.01 0.00 0.00 0.16 0.01 0.05 0.16 0.04 0.01 41 1 -0.01 0.00 0.00 -0.15 -0.06 0.01 -0.16 -0.02 0.03 42 1 -0.03 0.00 -0.01 -0.37 0.07 -0.01 -0.39 0.07 0.00 43 1 0.02 0.00 0.00 0.04 0.01 0.05 -0.05 0.03 0.09 44 1 0.00 -0.02 0.01 -0.02 -0.13 -0.14 -0.03 0.00 -0.16 45 1 -0.12 -0.14 -0.12 -0.06 -0.06 -0.05 0.04 0.03 0.04 46 1 0.08 0.04 -0.21 0.04 0.00 -0.07 -0.02 0.01 0.05 47 1 0.06 0.04 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 48 1 -0.02 0.03 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 49 1 0.04 -0.04 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 50 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3017.8878 3025.7732 3032.8044 Red. masses -- 1.0837 1.0612 1.0676 Frc consts -- 5.8154 5.7240 5.7859 IR Inten -- 15.1473 30.2678 39.0500 Dip. str. -- 20.0235 39.9073 51.3670 Rot. str. -- 13.6363 16.1227 3.9667 E-M angle -- 62.4597 76.3804 88.2175 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 11 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.30 0.46 0.81 0.01 0.02 0.04 0.04 0.06 0.10 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 -0.03 -0.04 0.26 0.43 0.55 0.03 0.05 0.06 29 1 0.03 -0.02 0.03 -0.37 0.32 -0.35 -0.07 0.06 -0.07 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 37 1 0.01 0.02 -0.01 -0.08 -0.14 0.05 -0.11 -0.17 0.07 38 1 -0.03 0.01 0.02 -0.04 0.02 0.03 0.26 -0.09 -0.17 39 1 -0.03 -0.06 -0.08 -0.04 -0.10 -0.14 0.23 0.50 0.71 40 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.05 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.00 -0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 -0.01 0.01 0.04 -0.06 0.03 0.01 -0.02 0.01 48 1 -0.04 -0.02 -0.04 -0.05 -0.03 -0.05 -0.02 -0.01 -0.02 49 1 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3040.6594 3041.8195 3046.0061 Red. masses -- 1.0525 1.0597 1.0752 Frc consts -- 5.7334 5.7771 5.8774 IR Inten -- 7.9486 58.5767 19.0981 Dip. str. -- 10.4288 76.8243 25.0131 Rot. str. -- -13.5559 25.3602 -20.4131 E-M angle -- 162.3465 72.1426 120.3116 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 6 6 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.06 0.07 26 1 0.00 0.01 -0.03 0.00 -0.01 0.01 -0.03 0.13 -0.30 27 1 0.09 -0.03 0.04 -0.05 0.01 -0.02 0.72 -0.24 0.32 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.01 0.08 -0.15 -0.01 -0.08 0.16 -0.01 -0.13 0.25 31 1 0.16 -0.06 0.04 -0.17 0.06 -0.05 -0.27 0.09 -0.07 32 1 -0.05 -0.06 0.00 0.05 0.06 0.00 0.08 0.10 0.01 33 1 -0.05 -0.16 0.39 0.04 0.13 -0.31 0.00 -0.01 0.02 34 1 0.08 -0.20 -0.17 -0.06 0.15 0.12 0.00 -0.01 -0.01 35 1 -0.46 0.20 -0.16 0.36 -0.16 0.13 -0.04 0.02 -0.02 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.15 0.58 -0.05 0.19 0.72 -0.06 -0.01 -0.05 0.00 44 1 -0.12 -0.02 0.03 -0.15 -0.03 0.04 0.02 0.00 -0.01 45 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 46 1 -0.04 -0.04 -0.02 -0.08 -0.07 -0.04 -0.08 -0.07 -0.03 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3049.2941 3051.7278 3055.2083 Red. masses -- 1.0478 1.0661 1.0468 Frc consts -- 5.7400 5.8500 5.7568 IR Inten -- 89.4456 55.6659 64.0564 Dip. str. -- 117.0218 72.7697 83.6429 Rot. str. -- -38.4176 1.2504 35.6212 E-M angle -- 109.0386 88.4513 33.5133 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.00 5 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.04 0.05 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.05 20 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.05 0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.03 0.05 0.06 0.00 0.00 0.00 -0.01 0.03 0.03 26 1 -0.02 0.10 -0.22 0.00 0.00 0.00 -0.01 0.03 -0.07 27 1 0.27 -0.09 0.13 -0.02 0.01 -0.01 -0.04 0.01 -0.02 28 1 0.00 0.01 0.01 0.07 0.14 0.17 -0.05 -0.08 -0.10 29 1 0.00 0.00 0.00 0.03 -0.03 0.03 0.05 -0.05 0.05 30 1 0.02 0.25 -0.49 0.00 0.00 0.00 0.00 0.02 -0.03 31 1 0.50 -0.18 0.14 0.00 0.00 0.00 0.03 -0.01 0.01 32 1 -0.16 -0.20 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 33 1 0.03 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 -0.04 0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.23 -0.10 0.08 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.00 -0.01 -0.01 -0.12 -0.21 -0.28 0.04 0.07 0.09 37 1 0.01 0.02 -0.01 0.41 0.66 -0.27 -0.12 -0.19 0.08 38 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.05 0.10 0.14 -0.02 -0.04 -0.05 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 41 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.04 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.06 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.02 -0.01 0.10 -0.15 0.08 0.33 -0.50 0.26 48 1 0.02 0.01 0.02 -0.14 -0.07 -0.14 -0.41 -0.22 -0.42 49 1 -0.01 -0.01 0.01 0.05 0.05 -0.03 0.15 0.15 -0.11 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3063.1480 3064.4323 3066.0308 Red. masses -- 1.0729 1.0569 1.1014 Frc consts -- 5.9312 5.8476 6.1001 IR Inten -- 39.3131 33.6416 57.5701 Dip. str. -- 51.2008 43.7960 74.9080 Rot. str. -- -33.7932 24.8464 -11.4569 E-M angle -- 109.3198 79.8081 93.2119 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.06 0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.07 -0.15 -0.17 0.00 0.00 0.00 0.02 -0.03 -0.04 26 1 0.08 -0.34 0.77 0.00 0.01 -0.01 0.02 -0.07 0.15 27 1 0.33 -0.11 0.15 -0.01 0.00 0.00 0.06 -0.02 0.03 28 1 -0.04 -0.08 -0.09 0.01 0.02 0.03 0.18 0.34 0.41 29 1 -0.08 0.07 -0.07 0.03 -0.02 0.02 0.47 -0.43 0.42 30 1 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.06 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 37 1 0.02 0.03 -0.01 0.00 0.00 0.00 -0.11 -0.17 0.07 38 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 41 1 0.01 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.04 0.02 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 46 1 -0.11 -0.09 -0.05 0.01 0.01 0.00 -0.02 -0.02 -0.01 47 1 0.03 -0.05 0.03 -0.01 0.01 -0.01 -0.03 0.04 -0.02 48 1 -0.04 -0.02 -0.04 0.01 0.00 0.01 -0.02 -0.01 -0.02 49 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 50 1 -0.01 -0.02 0.01 -0.32 -0.48 0.34 0.02 0.03 -0.02 51 1 0.01 -0.01 -0.02 0.31 -0.24 -0.57 -0.02 0.01 0.03 52 1 0.00 0.00 0.00 -0.11 0.14 -0.10 0.01 -0.01 0.01 53 1 0.00 0.00 0.00 -0.07 -0.08 0.06 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3070.3808 3073.5637 3085.6580 Red. masses -- 1.0627 1.0585 1.0694 Frc consts -- 5.9028 5.8918 5.9988 IR Inten -- 39.4678 36.1079 96.0790 Dip. str. -- 51.2811 46.8670 124.2190 Rot. str. -- -10.8423 25.3374 48.0566 E-M angle -- 96.9965 56.4539 50.6989 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.05 19 1 0.03 0.04 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 26 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 -0.04 0.08 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 0.07 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 33 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.05 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 35 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 39 1 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 1 0.13 -0.37 -0.34 0.01 -0.03 -0.03 0.00 0.01 0.01 41 1 0.33 -0.18 0.75 0.03 -0.02 0.06 -0.01 0.01 -0.02 42 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 43 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.10 -0.01 44 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 45 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 -0.12 0.26 46 1 0.03 0.02 0.01 0.00 0.00 0.00 0.64 0.55 0.29 47 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 48 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.11 0.16 -0.11 0.00 0.00 0.00 51 1 -0.01 0.00 0.01 -0.04 0.03 0.08 0.00 0.00 0.00 52 1 0.03 -0.04 0.03 -0.34 0.42 -0.33 0.00 0.00 0.00 53 1 0.04 0.04 -0.03 -0.43 -0.45 0.37 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3102.3744 3103.9954 3108.1525 Red. masses -- 1.1023 1.0958 1.1017 Frc consts -- 6.2509 6.2205 6.2706 IR Inten -- 1.6594 42.0979 69.8820 Dip. str. -- 2.1339 54.1061 89.6954 Rot. str. -- 17.3688 1.5438 -18.7708 E-M angle -- 45.8662 89.4668 92.2981 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.04 -0.05 0.00 0.00 0.00 -0.03 0.03 -0.04 6 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.03 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 28 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 -0.25 0.50 0.00 0.00 0.00 -0.03 -0.19 0.38 31 1 0.52 -0.17 0.13 0.00 0.00 0.00 0.39 -0.13 0.09 32 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.06 0.17 -0.42 0.00 0.00 0.01 -0.08 -0.22 0.56 34 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.04 35 1 -0.34 0.14 -0.11 0.00 0.00 0.00 0.45 -0.19 0.15 36 1 0.00 0.00 0.00 0.05 0.10 0.15 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.08 0.12 -0.06 0.00 0.00 0.00 38 1 0.01 0.00 0.00 0.77 -0.24 -0.44 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.08 -0.15 -0.22 0.00 0.00 0.00 40 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 41 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 42 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 48 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.03 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.04 -0.05 0.04 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3111.0477 3118.0857 3119.2230 Red. masses -- 1.1019 1.1076 1.0974 Frc consts -- 6.2837 6.3447 6.2909 IR Inten -- 45.1621 4.1543 25.7534 Dip. str. -- 57.9129 5.3151 32.9378 Rot. str. -- -21.6528 -6.1511 18.1765 E-M angle -- 95.2039 103.4664 82.2604 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.06 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.07 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.02 0.07 -0.01 0.00 0.01 23 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.04 0.07 0.09 29 1 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.04 -0.03 0.03 30 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.03 0.05 -0.05 -0.10 -0.14 0.26 0.47 0.69 37 1 0.01 0.02 -0.01 -0.03 -0.05 0.02 0.15 0.24 -0.11 38 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.16 0.05 0.09 39 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.08 0.12 40 1 -0.01 0.03 0.03 -0.05 0.13 0.11 0.02 -0.06 -0.05 41 1 0.01 -0.01 0.02 0.04 -0.03 0.10 -0.02 0.01 -0.04 42 1 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 46 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.34 0.53 -0.26 0.00 0.00 0.00 0.02 -0.03 0.01 48 1 -0.46 -0.27 -0.47 0.00 0.00 0.00 0.03 0.02 0.03 49 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.26 0.42 -0.27 0.06 0.10 -0.06 51 1 0.00 0.00 0.00 0.27 -0.23 -0.50 0.06 -0.05 -0.12 52 1 0.00 0.00 0.00 0.21 -0.25 0.20 0.04 -0.05 0.04 53 1 0.00 0.00 0.00 -0.15 -0.15 0.12 -0.03 -0.03 0.03 145 146 147 A A A Frequencies -- 3120.7603 3134.4577 3142.6259 Red. masses -- 1.1008 1.1094 1.0967 Frc consts -- 6.3168 6.4219 6.3815 IR Inten -- 14.0222 21.3326 36.4948 Dip. str. -- 17.9252 27.1512 46.3282 Rot. str. -- 16.8251 -26.5103 7.5142 E-M angle -- 58.5569 98.2836 88.4536 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 19 1 0.02 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 -0.03 -0.01 0.04 0.00 0.00 0.00 23 6 0.00 -0.01 0.01 0.00 -0.07 0.05 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 0.21 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.61 0.50 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.07 -0.08 36 1 0.03 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.00 0.00 0.00 39 1 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 40 1 -0.21 0.58 0.50 0.01 -0.02 -0.02 0.02 -0.04 -0.04 41 1 0.19 -0.11 0.43 -0.01 0.00 -0.01 -0.01 0.01 -0.02 42 1 0.05 -0.08 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 43 1 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.06 0.00 44 1 0.18 0.01 -0.04 -0.02 0.00 0.00 0.25 0.02 -0.06 45 1 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.21 -0.12 0.29 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 47 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.05 -0.08 0.05 0.18 0.28 -0.18 0.00 0.00 0.00 51 1 -0.05 0.04 0.08 0.13 -0.11 -0.24 0.00 0.00 0.00 52 1 -0.06 0.07 -0.05 -0.34 0.40 -0.31 0.00 0.00 0.00 53 1 0.04 0.04 -0.04 0.38 0.38 -0.32 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3144.6556 3149.6166 3155.1404 Red. masses -- 1.0942 1.0937 1.0977 Frc consts -- 6.3752 6.3927 6.4384 IR Inten -- 8.1230 26.5387 12.2005 Dip. str. -- 10.3051 33.6147 15.4265 Rot. str. -- -18.7309 -27.7179 -1.6742 E-M angle -- 111.3195 106.5950 91.6465 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.07 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.06 -0.01 0.02 -0.01 0.00 0.00 0.05 0.01 -0.01 18 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.05 0.04 -0.04 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 -0.01 -0.29 0.59 0.62 -0.03 0.05 0.05 26 1 0.00 0.00 0.01 0.03 -0.11 0.22 0.00 -0.01 0.03 27 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 31 1 0.01 0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.17 -0.22 -0.02 -0.01 -0.01 0.00 33 1 0.01 0.05 -0.11 0.00 -0.01 0.02 0.00 0.02 -0.04 34 1 0.11 -0.30 -0.25 -0.01 0.03 0.03 0.04 -0.11 -0.09 35 1 0.08 -0.03 0.04 -0.01 0.00 0.00 0.03 -0.01 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.04 -0.11 -0.10 0.00 -0.01 -0.01 -0.02 0.06 0.05 41 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.02 42 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 43 1 0.02 0.12 -0.01 0.00 0.01 0.00 -0.03 -0.13 0.01 44 1 0.72 0.05 -0.17 0.06 0.00 -0.01 -0.53 -0.03 0.12 45 1 -0.23 -0.14 0.33 0.03 0.02 -0.04 -0.40 -0.24 0.57 46 1 -0.11 -0.10 -0.06 0.01 0.01 0.01 -0.22 -0.19 -0.11 47 1 0.00 0.00 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3167.0513 3171.8380 3210.8311 Red. masses -- 1.0936 1.0880 1.0912 Frc consts -- 6.4630 6.4490 6.6279 IR Inten -- 37.9119 31.4734 25.5650 Dip. str. -- 47.7560 39.5859 31.7641 Rot. str. -- 41.0023 -15.2876 -0.8130 E-M angle -- 77.5192 97.5988 90.5853 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.06 -0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.09 0.19 0.20 -0.01 0.01 0.01 0.00 0.01 0.01 26 1 0.01 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.08 -0.17 0.00 0.00 0.01 0.00 0.01 -0.01 31 1 0.17 -0.07 0.05 0.01 0.00 0.00 0.01 -0.01 0.00 32 1 0.55 0.72 0.07 0.03 0.03 0.00 0.06 0.07 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 -0.01 -0.04 0.09 0.08 0.00 0.01 0.01 41 1 0.00 0.00 -0.01 0.04 -0.02 0.08 0.00 0.00 0.01 42 1 0.02 -0.03 -0.05 -0.36 0.48 0.76 -0.06 0.09 0.13 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.02 -0.01 -0.02 0.03 -0.01 0.10 -0.12 0.07 48 1 0.01 0.00 0.01 0.02 0.01 0.02 -0.10 -0.05 -0.11 49 1 0.05 0.05 -0.04 0.11 0.10 -0.08 -0.62 -0.57 0.44 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 16 and mass 31.97207 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4199.70206******************** X 0.99995 0.00538 -0.00875 Y -0.00511 0.99951 0.03083 Z 0.00891 -0.03078 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02062 0.00837 0.00770 Rotational constants (GHZ): 0.42973 0.17445 0.16040 Zero-point vibrational energy 1228269.0 (Joules/Mol) 293.56334 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.15 89.46 135.57 154.35 200.02 (Kelvin) 234.75 241.97 263.97 281.62 292.56 334.07 349.87 366.07 377.65 394.11 399.60 418.11 437.76 440.60 458.03 487.14 513.37 532.76 542.64 555.66 568.48 599.59 610.00 644.04 670.92 679.35 700.59 733.52 746.53 765.66 810.67 830.14 859.30 925.11 934.23 969.35 981.17 996.52 1048.56 1088.70 1130.90 1160.23 1165.46 1217.69 1258.54 1264.28 1274.30 1280.37 1322.07 1325.31 1344.28 1349.78 1368.86 1386.43 1393.65 1402.70 1410.62 1428.47 1432.38 1460.36 1476.94 1484.78 1500.51 1516.94 1532.90 1553.76 1571.74 1591.80 1610.11 1629.98 1639.08 1665.24 1679.75 1689.76 1692.74 1716.57 1727.09 1758.15 1767.28 1798.98 1803.16 1821.30 1835.23 1843.52 1849.59 1886.72 1895.01 1906.18 1909.78 1917.75 1935.61 1953.22 1970.11 1975.67 1989.34 1994.92 2007.93 2022.95 2042.78 2055.07 2067.17 2129.88 2138.84 2141.76 2147.37 2148.04 2153.39 2156.50 2162.95 2165.83 2168.77 2174.52 2178.37 2193.37 2204.08 2210.41 2490.79 2508.28 4342.06 4353.41 4363.52 4374.83 4376.49 4382.52 4387.25 4390.75 4395.76 4407.18 4409.03 4411.33 4417.59 4422.17 4439.57 4463.62 4465.95 4471.93 4476.10 4486.22 4487.86 4490.07 4509.78 4521.53 4524.45 4531.59 4539.54 4556.67 4563.56 4619.66 Zero-point correction= 0.467823 (Hartree/Particle) Thermal correction to Energy= 0.489247 Thermal correction to Enthalpy= 0.490191 Thermal correction to Gibbs Free Energy= 0.421084 Sum of electronic and zero-point Energies= -1651.416520 Sum of electronic and thermal Energies= -1651.395096 Sum of electronic and thermal Enthalpies= -1651.394152 Sum of electronic and thermal Free Energies= -1651.463259 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.007 91.026 145.449 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.546 Vibrational 305.230 85.064 67.449 Vibration 1 0.595 1.978 4.867 Vibration 2 0.597 1.972 4.387 Vibration 3 0.603 1.953 3.570 Vibration 4 0.606 1.943 3.318 Vibration 5 0.615 1.914 2.817 Vibration 6 0.623 1.888 2.513 Vibration 7 0.625 1.882 2.456 Vibration 8 0.631 1.862 2.293 Vibration 9 0.636 1.846 2.173 Vibration 10 0.639 1.835 2.103 Vibration 11 0.653 1.792 1.862 Vibration 12 0.659 1.774 1.780 Vibration 13 0.665 1.755 1.700 Vibration 14 0.670 1.742 1.645 Vibration 15 0.676 1.721 1.571 Vibration 16 0.679 1.715 1.548 Vibration 17 0.687 1.691 1.470 Vibration 18 0.695 1.666 1.393 Vibration 19 0.697 1.662 1.383 Vibration 20 0.705 1.639 1.319 Vibration 21 0.719 1.598 1.219 Vibration 22 0.732 1.561 1.136 Vibration 23 0.742 1.533 1.079 Vibration 24 0.748 1.519 1.051 Vibration 25 0.755 1.500 1.015 Vibration 26 0.762 1.481 0.981 Vibration 27 0.780 1.434 0.903 Vibration 28 0.786 1.418 0.879 Vibration 29 0.807 1.366 0.803 Vibration 30 0.824 1.325 0.748 Vibration 31 0.829 1.312 0.731 Vibration 32 0.843 1.279 0.692 Vibration 33 0.865 1.228 0.634 Vibration 34 0.874 1.208 0.613 Vibration 35 0.887 1.179 0.582 Vibration 36 0.919 1.110 0.517 Vibration 37 0.933 1.081 0.491 Vibration 38 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.206610-193 -193.684848 -445.975843 Total V=0 0.315008D+22 21.498322 49.501716 Vib (Bot) 0.101352-208 -208.994166 -481.226852 Vib (Bot) 1 0.424020D+01 0.627386 1.444609 Vib (Bot) 2 0.332017D+01 0.521160 1.200015 Vib (Bot) 3 0.218043D+01 0.338541 0.779520 Vib (Bot) 4 0.191022D+01 0.281083 0.647218 Vib (Bot) 5 0.146298D+01 0.165239 0.380477 Vib (Bot) 6 0.123785D+01 0.092670 0.213380 Vib (Bot) 7 0.119898D+01 0.078813 0.181474 Vib (Bot) 8 0.109341D+01 0.038782 0.089299 Vib (Bot) 9 0.102035D+01 0.008749 0.020146 Vib (Bot) 10 0.979326D+00 -0.009073 -0.020890 Vib (Bot) 11 0.847451D+00 -0.071885 -0.165522 Vib (Bot) 12 0.805166D+00 -0.094114 -0.216706 Vib (Bot) 13 0.765456D+00 -0.116080 -0.267283 Vib (Bot) 14 0.739083D+00 -0.131307 -0.302345 Vib (Bot) 15 0.704127D+00 -0.152349 -0.350796 Vib (Bot) 16 0.693068D+00 -0.159224 -0.366627 Vib (Bot) 17 0.657839D+00 -0.181880 -0.418795 Vib (Bot) 18 0.623540D+00 -0.205136 -0.472342 Vib (Bot) 19 0.618818D+00 -0.208437 -0.479944 Vib (Bot) 20 0.591082D+00 -0.228353 -0.525801 Vib (Bot) 21 0.548920D+00 -0.260491 -0.599803 Vib (Bot) 22 0.514785D+00 -0.288374 -0.664006 Vib (Bot) 23 0.491569D+00 -0.308415 -0.710152 Vib (Bot) 24 0.480341D+00 -0.318451 -0.733260 Vib (Bot) 25 0.466125D+00 -0.331497 -0.763300 Vib (Bot) 26 0.452709D+00 -0.344181 -0.792507 Vib (Bot) 27 0.422389D+00 -0.374288 -0.861829 Vib (Bot) 28 0.412895D+00 -0.384160 -0.884562 Vib (Bot) 29 0.383839D+00 -0.415850 -0.957531 Vib (Bot) 30 0.362842D+00 -0.440283 -1.013789 Vib (Bot) 31 0.356573D+00 -0.447851 -1.031216 Vib (Bot) 32 0.341420D+00 -0.466710 -1.074641 Vib (Bot) 33 0.319550D+00 -0.495461 -1.140841 Vib (Bot) 34 0.311414D+00 -0.506662 -1.166633 Vib (Bot) 35 0.299925D+00 -0.522987 -1.204223 Vib (Bot) 36 0.274917D+00 -0.560798 -1.291285 Vib (Bot) 37 0.264901D+00 -0.576916 -1.328399 Vib (Bot) 38 0.250721D+00 -0.600809 -1.383413 Vib (V=0) 0.154527D+07 6.189003 14.250706 Vib (V=0) 1 0.476957D+01 0.678480 1.562257 Vib (V=0) 2 0.385760D+01 0.586318 1.350046 Vib (V=0) 3 0.273702D+01 0.437278 1.006870 Vib (V=0) 4 0.247457D+01 0.393500 0.906068 Vib (V=0) 5 0.204607D+01 0.310919 0.715919 Vib (V=0) 6 0.183502D+01 0.263641 0.607057 Vib (V=0) 7 0.179906D+01 0.255046 0.587265 Vib (V=0) 8 0.170231D+01 0.231038 0.531984 Vib (V=0) 9 0.163627D+01 0.213856 0.492421 Vib (V=0) 10 0.159958D+01 0.204006 0.469742 Vib (V=0) 11 0.148396D+01 0.171422 0.394713 Vib (V=0) 12 0.144778D+01 0.160704 0.370034 Vib (V=0) 13 0.141429D+01 0.150538 0.346627 Vib (V=0) 14 0.139233D+01 0.143741 0.330975 Vib (V=0) 15 0.136359D+01 0.134685 0.310124 Vib (V=0) 16 0.135460D+01 0.131811 0.303507 Vib (V=0) 17 0.132629D+01 0.122638 0.282384 Vib (V=0) 18 0.129925D+01 0.113693 0.261788 Vib (V=0) 19 0.129557D+01 0.112462 0.258953 Vib (V=0) 20 0.127419D+01 0.105236 0.242314 Vib (V=0) 21 0.124250D+01 0.094298 0.217129 Vib (V=0) 22 0.121764D+01 0.085518 0.196913 Vib (V=0) 23 0.120117D+01 0.079605 0.183297 Vib (V=0) 24 0.119334D+01 0.076766 0.176760 Vib (V=0) 25 0.118357D+01 0.073195 0.168538 Vib (V=0) 26 0.117450D+01 0.069852 0.160839 Vib (V=0) 27 0.115453D+01 0.062406 0.143695 Vib (V=0) 28 0.114845D+01 0.060111 0.138410 Vib (V=0) 29 0.113034D+01 0.053210 0.122521 Vib (V=0) 30 0.111778D+01 0.048357 0.111346 Vib (V=0) 31 0.111412D+01 0.046932 0.108066 Vib (V=0) 32 0.110545D+01 0.043539 0.100251 Vib (V=0) 33 0.109339D+01 0.038775 0.089283 Vib (V=0) 34 0.108905D+01 0.037047 0.085305 Vib (V=0) 35 0.108306D+01 0.034651 0.079787 Vib (V=0) 36 0.107060D+01 0.029626 0.068215 Vib (V=0) 37 0.106584D+01 0.027691 0.063761 Vib (V=0) 38 0.105934D+01 0.025035 0.057646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.791476D+07 6.898438 15.884241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003180 0.000009118 -0.000012820 2 6 0.000001556 0.000004058 -0.000004622 3 6 0.000008123 0.000005325 -0.000001089 4 6 -0.000006365 0.000002990 -0.000003185 5 6 -0.000001316 -0.000005529 -0.000005545 6 6 0.000003626 0.000000237 -0.000001622 7 6 0.000001743 -0.000003935 0.000000637 8 6 -0.000018907 -0.000007418 -0.000006020 9 6 0.000010454 -0.000006505 0.000006219 10 6 -0.000005983 -0.000001267 0.000001886 11 6 -0.000007325 -0.000002494 0.000000224 12 6 -0.000003140 0.000000530 0.000006623 13 6 -0.000004814 -0.000001186 -0.000003398 14 6 0.000005464 -0.000001420 0.000005314 15 6 0.000005935 0.000000617 0.000005355 16 6 -0.000009922 -0.000005189 -0.000014657 17 6 0.000016538 0.000019635 0.000010814 18 6 -0.000003943 -0.000011526 -0.000000630 19 1 -0.000005427 -0.000003382 0.000004264 20 6 0.000000248 -0.000003547 -0.000003678 21 16 -0.000003712 0.000007208 0.000001568 22 6 0.000000450 0.000005610 0.000008790 23 6 -0.000003296 0.000002994 0.000004438 24 16 0.000001047 0.000002792 0.000000462 25 1 0.000009426 -0.000003110 -0.000002703 26 1 0.000002016 -0.000000499 -0.000000849 27 1 0.000002354 -0.000003931 -0.000008419 28 1 -0.000000272 -0.000000567 0.000003759 29 1 0.000000905 -0.000001114 -0.000002433 30 1 0.000002118 -0.000004746 -0.000000615 31 1 0.000004403 -0.000002457 -0.000002404 32 1 -0.000000783 -0.000002247 0.000000614 33 1 0.000001754 -0.000002192 -0.000002136 34 1 0.000001853 -0.000001860 -0.000002465 35 1 0.000003602 -0.000001149 -0.000005456 36 1 0.000000384 -0.000000158 -0.000003157 37 1 -0.000001517 0.000001956 -0.000000324 38 1 -0.000001114 0.000003376 0.000001567 39 1 -0.000001005 0.000000430 0.000003394 40 1 -0.000002268 0.000003237 -0.000000134 41 1 -0.000000023 0.000000296 0.000003555 42 1 0.000005925 -0.000001998 0.000008205 43 1 0.000000862 0.000001816 0.000003405 44 1 0.000007502 0.000008004 -0.000003762 45 1 -0.000003654 0.000000216 -0.000000918 46 1 0.000001949 -0.000002303 -0.000007601 47 1 0.000002498 -0.000006354 0.000001275 48 1 0.000000332 -0.000003458 0.000003890 49 1 -0.000003469 -0.000005940 0.000000007 50 1 -0.000003773 0.000001997 0.000002892 51 1 -0.000005238 0.000005705 0.000000320 52 1 -0.000005389 0.000004659 0.000004132 53 1 -0.000003592 0.000004677 0.000007036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019635 RMS 0.000005147 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020734 RMS 0.000003618 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00204 0.00286 0.00318 0.00343 0.00405 Eigenvalues --- 0.00568 0.00643 0.00719 0.00792 0.01010 Eigenvalues --- 0.01098 0.01155 0.01729 0.01907 0.02076 Eigenvalues --- 0.02279 0.02518 0.02867 0.03181 0.03520 Eigenvalues --- 0.03580 0.03757 0.03864 0.03915 0.03960 Eigenvalues --- 0.03971 0.04030 0.04044 0.04061 0.04190 Eigenvalues --- 0.04278 0.04295 0.04335 0.04462 0.04532 Eigenvalues --- 0.04570 0.04604 0.04691 0.04747 0.04824 Eigenvalues --- 0.04898 0.04932 0.05015 0.05160 0.05253 Eigenvalues --- 0.05405 0.05556 0.05708 0.05843 0.06114 Eigenvalues --- 0.06287 0.06820 0.06942 0.06986 0.07266 Eigenvalues --- 0.07371 0.07502 0.07622 0.07799 0.07845 Eigenvalues --- 0.07926 0.08275 0.08399 0.08836 0.08994 Eigenvalues --- 0.09055 0.09177 0.09462 0.09615 0.09889 Eigenvalues --- 0.10266 0.10328 0.10456 0.10736 0.11097 Eigenvalues --- 0.11971 0.12110 0.12385 0.12656 0.12953 Eigenvalues --- 0.14020 0.14538 0.14612 0.14912 0.14979 Eigenvalues --- 0.15279 0.15443 0.16119 0.16536 0.16796 Eigenvalues --- 0.17012 0.17480 0.17941 0.18280 0.18649 Eigenvalues --- 0.18898 0.20116 0.20730 0.21276 0.21848 Eigenvalues --- 0.22207 0.22418 0.23359 0.23709 0.23974 Eigenvalues --- 0.24349 0.24941 0.25116 0.26488 0.26832 Eigenvalues --- 0.27105 0.27438 0.27857 0.28663 0.28802 Eigenvalues --- 0.29151 0.30320 0.30900 0.31704 0.32540 Eigenvalues --- 0.32611 0.32898 0.32906 0.33015 0.33106 Eigenvalues --- 0.33382 0.33402 0.33436 0.33557 0.33632 Eigenvalues --- 0.33643 0.33716 0.33733 0.33865 0.33908 Eigenvalues --- 0.34039 0.34103 0.34139 0.34173 0.34284 Eigenvalues --- 0.34436 0.34452 0.34624 0.34868 0.35118 Eigenvalues --- 0.35228 0.35561 0.35863 0.36186 0.37544 Eigenvalues --- 0.45291 0.59083 0.80521 Angle between quadratic step and forces= 64.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018816 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31650 -0.00001 0.00000 -0.00001 -0.00001 2.31649 R2 2.96349 0.00001 0.00000 0.00002 0.00002 2.96351 R3 2.91470 0.00000 0.00000 0.00000 0.00000 2.91470 R4 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R5 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R6 2.97050 0.00000 0.00000 0.00000 0.00000 2.97050 R7 2.92606 0.00001 0.00000 0.00003 0.00003 2.92609 R8 2.07243 0.00000 0.00000 0.00000 0.00000 2.07243 R9 2.96673 0.00000 0.00000 0.00003 0.00003 2.96676 R10 2.88093 0.00000 0.00000 0.00001 0.00001 2.88093 R11 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R12 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R13 2.89555 0.00000 0.00000 0.00000 0.00000 2.89555 R14 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 R15 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R16 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R17 2.92806 0.00000 0.00000 0.00001 0.00001 2.92807 R18 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R19 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R20 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R21 2.88275 0.00000 0.00000 -0.00002 -0.00002 2.88273 R22 2.92250 0.00001 0.00000 0.00002 0.00002 2.92252 R23 3.00777 0.00000 0.00000 -0.00002 -0.00002 3.00775 R24 2.91645 0.00000 0.00000 0.00001 0.00001 2.91646 R25 2.88512 0.00001 0.00000 0.00001 0.00001 2.88513 R26 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06520 R27 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R28 2.91265 0.00001 0.00000 0.00003 0.00003 2.91268 R29 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R30 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R31 2.97073 0.00000 0.00000 0.00001 0.00001 2.97074 R32 3.57850 0.00000 0.00000 0.00000 0.00000 3.57850 R33 3.54120 0.00000 0.00000 0.00002 0.00002 3.54122 R34 2.98660 0.00002 0.00000 0.00005 0.00005 2.98666 R35 2.07515 0.00000 0.00000 0.00000 0.00000 2.07515 R36 2.83482 0.00000 0.00000 0.00001 0.00001 2.83482 R37 2.06182 0.00000 0.00000 0.00000 0.00000 2.06181 R38 2.06637 0.00000 0.00000 0.00000 0.00000 2.06637 R39 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R40 2.05375 0.00000 0.00000 0.00000 0.00000 2.05374 R41 2.87799 0.00001 0.00000 0.00001 0.00001 2.87799 R42 2.94872 0.00000 0.00000 0.00000 0.00000 2.94871 R43 2.07262 0.00000 0.00000 0.00001 0.00001 2.07262 R44 2.05855 -0.00001 0.00000 -0.00001 -0.00001 2.05854 R45 2.05857 0.00001 0.00000 0.00001 0.00001 2.05858 R46 2.06499 0.00000 0.00000 -0.00001 -0.00001 2.06499 R47 2.06844 0.00000 0.00000 -0.00001 -0.00001 2.06843 R48 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R49 2.05049 -0.00001 0.00000 -0.00001 -0.00001 2.05048 R50 3.48183 0.00000 0.00000 0.00002 0.00002 3.48185 R51 2.87739 0.00000 0.00000 0.00000 0.00000 2.87740 R52 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R53 2.06813 0.00000 0.00000 0.00000 0.00000 2.06812 R54 3.45403 0.00000 0.00000 0.00001 0.00001 3.45404 R55 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 R56 2.06593 0.00000 0.00000 0.00000 0.00000 2.06592 A1 2.04489 0.00001 0.00000 0.00001 0.00001 2.04490 A2 1.91844 0.00000 0.00000 -0.00002 -0.00002 1.91841 A3 1.85541 0.00000 0.00000 0.00000 0.00000 1.85541 A4 1.95154 0.00000 0.00000 0.00000 0.00000 1.95154 A5 1.81216 0.00000 0.00000 -0.00002 -0.00002 1.81215 A6 1.86746 0.00000 0.00000 0.00004 0.00004 1.86750 A7 1.98523 0.00000 0.00000 -0.00002 -0.00002 1.98521 A8 1.94859 0.00001 0.00000 0.00005 0.00005 1.94864 A9 1.86202 -0.00001 0.00000 -0.00005 -0.00005 1.86197 A10 1.78750 0.00000 0.00000 0.00003 0.00003 1.78753 A11 1.92499 0.00000 0.00000 -0.00002 -0.00002 1.92497 A12 1.95771 0.00000 0.00000 0.00002 0.00002 1.95773 A13 2.02278 0.00000 0.00000 0.00001 0.00001 2.02279 A14 1.86812 0.00000 0.00000 -0.00002 -0.00002 1.86811 A15 1.88976 0.00000 0.00000 0.00000 0.00000 1.88977 A16 1.88676 0.00000 0.00000 -0.00002 -0.00002 1.88674 A17 1.93812 0.00000 0.00000 0.00002 0.00002 1.93814 A18 1.84934 0.00000 0.00000 0.00000 0.00000 1.84934 A19 1.93069 0.00000 0.00000 0.00000 0.00000 1.93069 A20 1.91600 0.00000 0.00000 0.00000 0.00000 1.91600 A21 1.98352 0.00000 0.00000 -0.00002 -0.00002 1.98350 A22 1.87613 0.00000 0.00000 0.00000 0.00000 1.87614 A23 1.87694 0.00000 0.00000 0.00001 0.00001 1.87695 A24 1.87665 0.00000 0.00000 0.00001 0.00001 1.87667 A25 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A26 1.98325 0.00000 0.00000 -0.00002 -0.00002 1.98323 A27 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A28 1.87406 0.00000 0.00000 0.00000 0.00000 1.87406 A29 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A30 1.88172 0.00000 0.00000 0.00001 0.00001 1.88173 A31 1.99747 -0.00001 0.00000 -0.00003 -0.00003 1.99745 A32 1.93041 0.00000 0.00000 0.00000 0.00000 1.93040 A33 1.67226 0.00000 0.00000 -0.00001 -0.00001 1.67225 A34 1.86036 0.00000 0.00000 0.00002 0.00002 1.86039 A35 2.03904 0.00000 0.00000 0.00001 0.00001 2.03905 A36 1.96208 -0.00001 0.00000 0.00000 0.00000 1.96208 A37 2.05603 -0.00002 0.00000 -0.00003 -0.00003 2.05599 A38 2.04883 0.00000 0.00000 0.00002 0.00002 2.04885 A39 2.16923 0.00002 0.00000 0.00003 0.00003 2.16926 A40 1.83235 0.00000 0.00000 0.00000 0.00000 1.83235 A41 1.94441 0.00000 0.00000 0.00000 0.00000 1.94441 A42 1.82166 -0.00001 0.00000 -0.00003 -0.00003 1.82163 A43 1.96753 0.00000 0.00000 0.00003 0.00003 1.96756 A44 1.99145 0.00000 0.00000 -0.00001 -0.00001 1.99144 A45 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A46 1.90087 0.00000 0.00000 0.00000 0.00000 1.90087 A47 1.93621 0.00000 0.00000 -0.00001 -0.00001 1.93620 A48 1.90828 0.00000 0.00000 -0.00001 -0.00001 1.90827 A49 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A50 1.91188 0.00000 0.00000 0.00001 0.00001 1.91189 A51 1.87480 0.00000 0.00000 0.00001 0.00001 1.87480 A52 1.96074 0.00000 0.00000 0.00002 0.00002 1.96075 A53 1.94493 0.00000 0.00000 0.00002 0.00002 1.94495 A54 1.89755 0.00000 0.00000 0.00000 0.00000 1.89755 A55 1.90654 0.00000 0.00000 -0.00002 -0.00002 1.90652 A56 1.88228 0.00000 0.00000 -0.00002 -0.00002 1.88226 A57 1.86842 0.00000 0.00000 0.00000 0.00000 1.86842 A58 1.94948 0.00000 0.00000 -0.00001 -0.00001 1.94947 A59 1.89732 0.00000 0.00000 0.00004 0.00004 1.89736 A60 1.88851 0.00000 0.00000 0.00000 0.00000 1.88851 A61 2.00525 0.00000 0.00000 0.00000 0.00000 2.00524 A62 1.86219 0.00000 0.00000 -0.00004 -0.00004 1.86215 A63 1.85525 0.00000 0.00000 0.00001 0.00001 1.85527 A64 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 A65 2.03397 0.00000 0.00000 0.00005 0.00005 2.03402 A66 1.77755 0.00000 0.00000 -0.00002 -0.00002 1.77753 A67 1.92603 0.00000 0.00000 -0.00002 -0.00002 1.92601 A68 1.79297 0.00000 0.00000 -0.00004 -0.00004 1.79293 A69 1.86758 0.00000 0.00000 0.00002 0.00002 1.86760 A70 2.01151 0.00000 0.00000 0.00003 0.00003 2.01154 A71 1.87509 0.00000 0.00000 -0.00003 -0.00003 1.87507 A72 1.87375 0.00000 0.00000 0.00001 0.00001 1.87376 A73 1.91444 0.00000 0.00000 -0.00002 -0.00002 1.91442 A74 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A75 1.85867 0.00000 0.00000 0.00001 0.00001 1.85868 A76 2.19632 0.00000 0.00000 0.00001 0.00001 2.19633 A77 2.02412 0.00000 0.00000 -0.00001 -0.00001 2.02412 A78 2.05645 0.00000 0.00000 0.00000 0.00000 2.05644 A79 2.16278 0.00000 0.00000 0.00004 0.00004 2.16282 A80 1.86086 0.00000 0.00000 -0.00003 -0.00003 1.86083 A81 2.21920 0.00000 0.00000 0.00001 0.00001 2.21921 A82 1.81230 0.00000 0.00000 -0.00002 -0.00002 1.81228 A83 1.91889 0.00000 0.00000 0.00004 0.00004 1.91893 A84 1.96440 0.00000 0.00000 -0.00003 -0.00003 1.96437 A85 1.94348 0.00000 0.00000 0.00004 0.00004 1.94351 A86 1.95363 0.00000 0.00000 -0.00001 -0.00001 1.95362 A87 1.87222 0.00000 0.00000 -0.00002 -0.00002 1.87220 A88 1.81069 0.00000 0.00000 0.00003 0.00003 1.81071 A89 1.95353 0.00000 0.00000 0.00002 0.00002 1.95355 A90 1.92160 0.00000 0.00000 -0.00004 -0.00004 1.92155 A91 1.94904 0.00000 0.00000 0.00001 0.00001 1.94906 A92 1.94745 0.00000 0.00000 -0.00002 -0.00002 1.94742 A93 1.88211 0.00000 0.00000 0.00001 0.00001 1.88212 A94 1.93257 0.00000 0.00000 -0.00001 -0.00001 1.93256 A95 1.91131 0.00000 0.00000 -0.00001 -0.00001 1.91129 A96 1.97895 0.00000 0.00000 0.00001 0.00001 1.97896 A97 1.87049 0.00000 0.00000 0.00000 0.00000 1.87049 A98 1.88833 0.00000 0.00000 0.00001 0.00001 1.88834 A99 1.87833 0.00000 0.00000 0.00001 0.00001 1.87834 A100 1.71543 0.00000 0.00000 0.00001 0.00001 1.71544 A101 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90800 A102 1.90950 0.00000 0.00000 0.00002 0.00002 1.90953 A103 1.87482 0.00000 0.00000 -0.00003 -0.00003 1.87479 A104 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A105 1.94339 0.00000 0.00000 0.00000 0.00000 1.94339 A106 1.90006 0.00000 0.00000 0.00002 0.00002 1.90008 A107 1.86370 0.00000 0.00000 0.00001 0.00001 1.86371 A108 1.95072 0.00000 0.00000 0.00000 0.00000 1.95072 A109 1.94572 0.00000 0.00000 -0.00001 -0.00001 1.94570 A110 1.87674 0.00000 0.00000 -0.00002 -0.00002 1.87672 A111 1.92642 0.00000 0.00000 0.00002 0.00002 1.92644 A112 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0.00000 -0.00001 -0.00001 -0.96315 D110 1.26753 0.00000 0.00000 0.00001 0.00001 1.26754 D111 -3.00781 0.00000 0.00000 0.00005 0.00005 -3.00776 D112 -3.13064 0.00000 0.00000 -0.00003 -0.00003 -3.13067 D113 -0.89996 0.00000 0.00000 -0.00001 -0.00001 -0.89998 D114 1.10788 0.00000 0.00000 0.00002 0.00002 1.10790 D115 1.12766 0.00000 0.00000 -0.00001 -0.00001 1.12765 D116 -2.92485 0.00000 0.00000 0.00001 0.00001 -2.92484 D117 -0.91701 0.00000 0.00000 0.00004 0.00004 -0.91696 D118 0.73296 0.00000 0.00000 0.00004 0.00004 0.73299 D119 3.10390 0.00000 0.00000 0.00008 0.00008 3.10398 D120 -1.19306 0.00000 0.00000 0.00008 0.00008 -1.19298 D121 -1.43850 0.00000 0.00000 -0.00001 -0.00001 -1.43851 D122 0.93245 0.00000 0.00000 0.00004 0.00004 0.93248 D123 2.91867 0.00000 0.00000 0.00004 0.00004 2.91871 D124 2.79345 0.00000 0.00000 0.00001 0.00001 2.79345 D125 -1.11879 0.00000 0.00000 0.00005 0.00005 -1.11874 D126 0.86743 0.00000 0.00000 0.00005 0.00005 0.86748 D127 1.89861 0.00000 0.00000 0.00021 0.00021 1.89881 D128 -2.18590 0.00000 0.00000 0.00023 0.00023 -2.18567 D129 -0.13074 0.00000 0.00000 0.00018 0.00018 -0.13056 D130 -1.51060 0.00000 0.00000 -0.00021 -0.00021 -1.51081 D131 2.67248 0.00000 0.00000 -0.00018 -0.00018 2.67230 D132 0.52466 0.00000 0.00000 -0.00016 -0.00016 0.52450 D133 -0.26293 0.00000 0.00000 0.00004 0.00004 -0.26289 D134 1.87661 0.00000 0.00000 0.00001 0.00001 1.87663 D135 -2.41337 0.00000 0.00000 0.00002 0.00002 -2.41336 D136 -2.63356 0.00000 0.00000 0.00003 0.00003 -2.63354 D137 -0.49402 0.00000 0.00000 0.00000 0.00000 -0.49402 D138 1.49918 0.00000 0.00000 0.00000 0.00000 1.49918 D139 1.71140 0.00000 0.00000 0.00007 0.00007 1.71146 D140 -2.43224 0.00000 0.00000 0.00004 0.00004 -2.43220 D141 -0.43904 0.00000 0.00000 0.00004 0.00004 -0.43900 D142 1.68126 0.00000 0.00000 -0.00002 -0.00002 1.68124 D143 -1.33675 0.00000 0.00000 -0.00003 -0.00003 -1.33678 D144 -0.43712 0.00000 0.00000 0.00001 0.00001 -0.43712 D145 2.82805 0.00000 0.00000 0.00000 0.00000 2.82805 D146 -2.47818 0.00000 0.00000 0.00001 0.00001 -2.47817 D147 0.78699 0.00000 0.00000 0.00000 0.00000 0.78699 D148 -2.70516 0.00001 0.00000 0.00008 0.00008 -2.70508 D149 0.09394 0.00001 0.00000 0.00016 0.00016 0.09410 D150 0.31080 0.00001 0.00000 0.00009 0.00009 0.31089 D151 3.10990 0.00001 0.00000 0.00017 0.00017 3.11007 D152 0.46582 0.00001 0.00000 0.00027 0.00027 0.46609 D153 -1.61512 0.00000 0.00000 0.00022 0.00022 -1.61490 D154 2.58213 0.00001 0.00000 0.00023 0.00023 2.58236 D155 -2.38067 0.00000 0.00000 0.00019 0.00019 -2.38048 D156 1.82158 0.00000 0.00000 0.00014 0.00014 1.82172 D157 -0.26437 0.00000 0.00000 0.00015 0.00015 -0.26421 D158 0.11134 -0.00001 0.00000 -0.00029 -0.00029 0.11105 D159 2.21838 0.00000 0.00000 -0.00024 -0.00024 2.21814 D160 -1.95693 0.00000 0.00000 -0.00024 -0.00024 -1.95716 D161 2.17538 0.00000 0.00000 -0.00023 -0.00023 2.17515 D162 -2.00076 0.00000 0.00000 -0.00019 -0.00019 -2.00095 D163 0.10712 0.00000 0.00000 -0.00018 -0.00018 0.10694 D164 -2.01217 0.00000 0.00000 -0.00023 -0.00023 -2.01240 D165 0.09487 0.00000 0.00000 -0.00019 -0.00019 0.09468 D166 2.20275 0.00000 0.00000 -0.00018 -0.00018 2.20257 D167 -0.42225 0.00000 0.00000 -0.00015 -0.00015 -0.42240 D168 1.69005 0.00000 0.00000 -0.00014 -0.00014 1.68991 D169 -2.53325 0.00000 0.00000 -0.00012 -0.00012 -2.53337 D170 0.83774 0.00000 0.00000 0.00005 0.00005 0.83779 D171 2.88560 0.00000 0.00000 0.00003 0.00003 2.88563 D172 -1.26765 0.00000 0.00000 0.00003 0.00003 -1.26762 D173 -1.26383 0.00000 0.00000 0.00004 0.00004 -1.26380 D174 0.78403 0.00000 0.00000 0.00002 0.00002 0.78405 D175 2.91397 0.00000 0.00000 0.00001 0.00001 2.91398 D176 2.90649 0.00000 0.00000 0.00001 0.00001 2.90650 D177 -1.32883 0.00000 0.00000 -0.00001 -0.00001 -1.32884 D178 0.80111 0.00000 0.00000 -0.00002 -0.00002 0.80109 D179 -0.84100 0.00000 0.00000 0.00007 0.00007 -0.84094 D180 -2.93709 0.00000 0.00000 0.00007 0.00007 -2.93702 D181 1.27667 0.00000 0.00000 0.00007 0.00007 1.27674 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.413701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2258 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5682 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5424 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0959 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5719 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5484 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0967 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5699 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5245 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,29) 1.097 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5323 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0953 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0953 -DE/DX = 0.0 ! ! R16 R(5,32) 1.089 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5495 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0948 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0911 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0958 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5255 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5465 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5916 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5433 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5267 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0929 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0964 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5413 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0932 -DE/DX = 0.0 ! ! R30 R(11,39) 1.098 -DE/DX = 0.0 ! ! R31 R(12,13) 1.572 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8937 -DE/DX = 0.0 ! ! R33 R(12,24) 1.8739 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5804 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0981 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5001 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0911 -DE/DX = 0.0 ! ! R38 R(14,41) 1.0935 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3403 -DE/DX = 0.0 ! ! R40 R(15,42) 1.0868 -DE/DX = 0.0 ! ! R41 R(16,17) 1.523 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5604 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0968 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0893 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0894 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0927 -DE/DX = 0.0 ! ! R47 R(20,47) 1.0946 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0943 -DE/DX = 0.0 ! ! R49 R(20,49) 1.0851 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8425 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5227 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0932 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0944 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8278 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0932 -DE/DX = 0.0 ! ! A1 A(3,2,8) 117.1635 -DE/DX = 0.0 ! ! A2 A(3,2,25) 109.9184 -DE/DX = 0.0 ! ! A3 A(3,2,26) 106.3073 -DE/DX = 0.0 ! ! A4 A(8,2,25) 111.8149 -DE/DX = 0.0 ! ! A5 A(8,2,26) 103.8293 -DE/DX = 0.0 ! ! A6 A(25,2,26) 106.9974 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.7452 -DE/DX = 0.0 ! ! A8 A(2,3,18) 111.6461 -DE/DX = 0.0 ! ! A9 A(2,3,27) 106.6858 -DE/DX = 0.0 ! ! A10 A(7,3,18) 102.4164 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.2936 -DE/DX = 0.0 ! ! A12 A(18,3,27) 112.1686 -DE/DX = 0.0 ! ! A13 A(9,4,10) 115.8965 -DE/DX = 0.0 ! ! A14 A(9,4,28) 107.0356 -DE/DX = 0.0 ! ! A15 A(9,4,29) 108.2755 -DE/DX = 0.0 ! ! A16 A(10,4,28) 108.1036 -DE/DX = 0.0 ! ! A17 A(10,4,29) 111.046 -DE/DX = 0.0 ! ! A18 A(28,4,29) 105.9596 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.6204 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.7787 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.6472 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.4946 -DE/DX = 0.0 ! ! A23 A(30,5,32) 107.5409 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.5244 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.6271 -DE/DX = 0.0 ! ! A26 A(7,6,34) 113.6316 -DE/DX = 0.0 ! ! A27 A(7,6,35) 110.3408 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.3756 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.8494 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.8147 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.4467 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.6041 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.8135 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.591 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.8283 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.4187 -DE/DX = 0.0 ! ! A37 A(1,8,2) 117.8016 -DE/DX = 0.0 ! ! A38 A(1,8,9) 117.3891 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.2876 -DE/DX = 0.0 ! ! A40 A(4,9,8) 104.9859 -DE/DX = 0.0 ! ! A41 A(4,9,13) 111.4064 -DE/DX = 0.0 ! ! A42 A(4,9,20) 104.3733 -DE/DX = 0.0 ! ! A43 A(8,9,13) 112.731 -DE/DX = 0.0 ! ! A44 A(8,9,20) 114.1017 -DE/DX = 0.0 ! ! A45 A(13,9,20) 108.892 -DE/DX = 0.0 ! ! A46 A(4,10,11) 108.912 -DE/DX = 0.0 ! ! A47 A(4,10,36) 110.9367 -DE/DX = 0.0 ! ! A48 A(4,10,37) 109.3364 -DE/DX = 0.0 ! ! A49 A(11,10,36) 110.6694 -DE/DX = 0.0 ! ! A50 A(11,10,37) 109.5424 -DE/DX = 0.0 ! ! A51 A(36,10,37) 107.4179 -DE/DX = 0.0 ! ! A52 A(10,11,12) 112.3419 -DE/DX = 0.0 ! ! A53 A(10,11,38) 111.4363 -DE/DX = 0.0 ! ! A54 A(10,11,39) 108.7217 -DE/DX = 0.0 ! ! A55 A(12,11,38) 109.2369 -DE/DX = 0.0 ! ! A56 A(12,11,39) 107.8468 -DE/DX = 0.0 ! ! A57 A(38,11,39) 107.0526 -DE/DX = 0.0 ! ! A58 A(11,12,13) 111.697 -DE/DX = 0.0 ! ! A59 A(11,12,21) 108.7084 -DE/DX = 0.0 ! ! A60 A(11,12,24) 108.2038 -DE/DX = 0.0 ! ! A61 A(13,12,21) 114.8921 -DE/DX = 0.0 ! ! A62 A(13,12,24) 106.6958 -DE/DX = 0.0 ! ! A63 A(21,12,24) 106.2982 -DE/DX = 0.0 ! ! A64 A(9,13,12) 116.5006 -DE/DX = 0.0 ! ! A65 A(9,13,14) 116.5382 -DE/DX = 0.0 ! ! A66 A(9,13,19) 101.8459 -DE/DX = 0.0 ! ! A67 A(12,13,14) 110.3534 -DE/DX = 0.0 ! ! A68 A(12,13,19) 102.7294 -DE/DX = 0.0 ! ! A69 A(14,13,19) 107.0044 -DE/DX = 0.0 ! ! A70 A(13,14,15) 115.2511 -DE/DX = 0.0 ! ! A71 A(13,14,40) 107.435 -DE/DX = 0.0 ! ! A72 A(13,14,41) 107.358 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.6895 -DE/DX = 0.0 ! ! A74 A(15,14,41) 110.216 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.4941 -DE/DX = 0.0 ! ! A76 A(14,15,16) 125.8399 -DE/DX = 0.0 ! ! A77 A(14,15,42) 115.9738 -DE/DX = 0.0 ! ! A78 A(16,15,42) 117.8256 -DE/DX = 0.0 ! ! A79 A(7,16,15) 123.918 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.6197 -DE/DX = 0.0 ! ! A81 A(15,16,17) 127.1508 -DE/DX = 0.0 ! ! A82 A(16,17,18) 103.837 -DE/DX = 0.0 ! ! A83 A(16,17,43) 109.9444 -DE/DX = 0.0 ! ! A84 A(16,17,44) 112.5518 -DE/DX = 0.0 ! ! A85 A(18,17,43) 111.3529 -DE/DX = 0.0 ! ! A86 A(18,17,44) 111.9348 -DE/DX = 0.0 ! ! A87 A(43,17,44) 107.2703 -DE/DX = 0.0 ! ! A88 A(3,18,17) 103.7446 -DE/DX = 0.0 ! ! A89 A(3,18,45) 111.9291 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.0995 -DE/DX = 0.0 ! ! A91 A(17,18,45) 111.672 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.5805 -DE/DX = 0.0 ! ! A93 A(45,18,46) 107.837 -DE/DX = 0.0 ! ! A94 A(9,20,47) 110.7279 -DE/DX = 0.0 ! ! A95 A(9,20,48) 109.5098 -DE/DX = 0.0 ! ! A96 A(9,20,49) 113.3856 -DE/DX = 0.0 ! ! A97 A(47,20,48) 107.171 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.1934 -DE/DX = 0.0 ! ! A99 A(48,20,49) 107.6204 -DE/DX = 0.0 ! ! A100 A(12,21,22) 98.2871 -DE/DX = 0.0 ! ! A101 A(21,22,23) 109.3218 -DE/DX = 0.0 ! ! A102 A(21,22,50) 109.4065 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.4191 -DE/DX = 0.0 ! ! A104 A(23,22,50) 110.4154 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.3479 -DE/DX = 0.0 ! ! A106 A(50,22,51) 108.8652 -DE/DX = 0.0 ! ! A107 A(22,23,24) 106.782 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.7682 -DE/DX = 0.0 ! ! A109 A(22,23,53) 111.4814 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.5291 -DE/DX = 0.0 ! ! A111 A(24,23,53) 110.3756 -DE/DX = 0.0 ! ! A112 A(52,23,53) 108.8208 -DE/DX = 0.0 ! ! A113 A(12,24,23) 95.6297 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 76.7915 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -38.5052 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) -161.3771 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -52.2725 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) -167.5691 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 69.559 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) -167.7383 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 76.965 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -45.9069 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 67.1488 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) -121.3715 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) -164.6926 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) 6.7871 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) -49.6804 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) 121.7993 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 52.5363 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 172.9343 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -70.4619 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 173.1663 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -66.4358 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 50.168 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -67.2725 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 53.1255 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 169.7293 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 86.2451 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -34.3058 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -154.2356 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -35.8259 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -156.3769 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 83.6934 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -154.0676 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 85.3815 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -34.5483 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -78.4951 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) 43.8209 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 161.1741 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) 160.8388 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) -76.8453 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) 40.508 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) 47.0076 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) 169.3236 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -73.3232 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) -57.1036 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) 64.9408 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) -176.7704 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) 62.9856 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) -174.97 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) -56.6812 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) 178.8186 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) -59.137 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) 59.1518 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -175.6609 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 61.737 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -64.8916 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 65.8729 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -56.7293 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 176.6421 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -54.5768 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -177.1789 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 56.1925 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) -179.8142 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -54.8303 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 74.3928 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 60.0458 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -174.9702 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -45.7471 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -61.1764 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 63.8075 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -166.9694 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 116.3952 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -47.3838 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -4.7799 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -168.5589 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -128.4762 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 67.7448 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) 64.4571 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) -56.9956 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) 178.1148 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -107.0548 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) 131.4925 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 6.6029 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) -35.757 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -168.8687 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 75.1072 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) 81.9769 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) -51.1347 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -167.1589 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -150.3376 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 76.5507 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) -39.4734 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 53.3834 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -64.5836 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) 175.2105 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -60.6374 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -178.6045 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 61.1896 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) 172.4565 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 54.4894 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -65.7165 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) 62.2465 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) -174.7936 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) -57.0377 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) -59.9596 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) 63.0002 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) -179.2439 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) -178.2147 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) -55.2548 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) 62.5011 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) -55.1841 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 72.624 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -172.335 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) -179.3722 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) -51.5642 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) 63.4769 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) 64.6103 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) -167.5817 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) -52.5406 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) 41.9953 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 177.8406 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -68.3571 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -82.4201 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) 53.4252 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 167.2275 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 160.0528 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -64.1019 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) 49.7003 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 108.7821 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -125.2429 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) -7.4909 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -86.551 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 153.1216 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 30.0606 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -15.065 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) 107.522 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) -138.2762 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -150.8921 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) -28.3051 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) 85.8967 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 98.0559 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -139.357 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -25.1552 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 96.3291 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -76.5904 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -25.0454 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 162.0351 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -141.9893 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 45.0912 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -154.9943 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 5.3826 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 17.8075 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 178.1844 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 26.6895 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -92.5393 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 147.9449 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -136.4026 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 104.3686 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -15.1472 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) 6.379 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 127.1036 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -112.1236 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 124.6401 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -114.6354 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) 6.1375 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -115.2889 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) 5.4357 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 126.2085 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) -24.1933 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) 96.8328 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) -145.1443 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) 47.9988 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) 165.3325 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) -72.6309 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) -72.4123 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) 44.9214 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) 166.958 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) 166.5299 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) -76.1365 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) 45.9002 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) -48.186 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) -168.2831 -DE/DX = 0.0 ! ! D181 D(53,23,24,12) 73.148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-1\Freq\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\16- Nov-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\Title\\0,1\O,2.2392167193,1.0830792957,2.9341498722\C,2. 8473253543,2.3920152694,1.0467529572\C,3.689521433,3.5716241674,1.6455 206661\C,1.9524707912,-1.1032381532,1.0550211148\C,5.6728579535,3.1364 932927,0.0055911177\C,5.9878780242,4.6831668812,1.9063960076\C,5.24038 47992,3.4046494223,1.4508859132\C,2.8097992636,1.0753498937,1.84922533 41\C,3.2749380737,-0.2933888592,1.2997485444\C,1.3077899788,-1.7154677 644,2.2934574435\C,2.3213554658,-2.6286791921,2.978778812\C,3.56565940 41,-1.8610249392,3.4666794487\C,4.2483153576,-1.0589211578,2.299662052 5\C,5.4857906247,-0.2410774273,2.8451748387\C,5.79716343,1.022325625,2 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