Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044651/Gau-26359.inp" -scrdir="/home/scan-user-1/run/10044651/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26360. 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 8-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1444065.cx1/rwf ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.79567 0.32508 0. C -0.88008 0.98618 0.80454 C -0.87966 -1.74288 0.80554 C -1.79549 -1.08267 0.00052 H -2.33558 0.86524 -0.77532 H -2.33517 -1.62354 -0.77446 C -0.47804 0.4013 2.14315 H 0.49534 0.80601 2.44141 H -1.1932 0.7643 2.89438 C -0.47779 -1.15688 2.14372 H 0.49575 -1.56106 2.44218 H -1.19274 -1.51958 2.89528 H -0.7742 -2.82308 0.71541 H -0.77501 2.06635 0.71363 C 1.07258 -1.0732 -0.24413 H 0.82037 -1.72342 -1.06517 C 1.07255 0.31601 -0.24451 H 0.82028 0.96582 -1.06586 C 2.71822 -0.37815 1.1453 H 3.80159 -0.37809 0.96664 H 2.51433 -0.37794 2.22488 O 2.12974 0.7696 0.54083 O 2.12995 -1.52626 0.54131 Add virtual bond connecting atoms C15 and C3 Dist= 4.38D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H21 and H8 Dist= 4.44D+00. Add virtual bond connecting atoms H21 and H11 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.3157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3155 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(8,21) 2.3505 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.3498 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.098 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0987 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4559 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2851 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7795 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2515 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.2192 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9719 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.5326 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 93.7141 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.6643 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.2514 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.2207 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 98.9734 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.5322 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 93.7205 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.654 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4528 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7793 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2862 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4928 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6845 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.7302 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.6697 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.6642 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2801 calculate D2E/DX2 analytically ! ! A25 A(7,8,21) 123.5062 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.7308 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.4891 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 107.6875 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 111.6646 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.2813 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.6682 calculate D2E/DX2 analytically ! ! A32 A(10,11,21) 123.5333 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.484 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.8172 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 106.8777 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1113 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 114.278 calculate D2E/DX2 analytically ! ! A38 A(17,15,23) 108.992 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.8162 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 88.474 calculate D2E/DX2 analytically ! ! A41 A(2,17,22) 106.8779 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.115 calculate D2E/DX2 analytically ! ! A43 A(15,17,22) 108.9939 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 114.2792 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 110.0594 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.7875 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.7874 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.8867 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.8875 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3909 calculate D2E/DX2 analytically ! ! A51 A(8,21,11) 60.4762 calculate D2E/DX2 analytically ! ! A52 A(8,21,19) 104.4789 calculate D2E/DX2 analytically ! ! A53 A(11,21,19) 104.4887 calculate D2E/DX2 analytically ! ! A54 A(17,22,19) 106.884 calculate D2E/DX2 analytically ! ! A55 A(15,23,19) 106.8842 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.4268 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.6864 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.2446 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.4769 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.5901 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -100.8516 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0029 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -166.1611 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.1655 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0073 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 157.5625 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -88.0071 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.6113 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.6336 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.7968 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.5847 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 54.9254 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.3558 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -70.0257 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -56.511 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 71.9913 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -173.0628 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.9125 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -166.5852 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -51.6393 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.3948 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -49.8926 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 65.0533 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.4305 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -159.4838 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.6803 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.5945 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.2494 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 100.8363 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.6114 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -157.5607 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 88.0109 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.5818 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.6325 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.7959 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 70.0312 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -54.9181 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.3464 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -71.9712 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 56.5309 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 173.0809 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 166.6037 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.8942 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,23) 51.6558 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 49.9117 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.4138 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,23) -65.0362 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,21) -101.5045 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,21) 142.775 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,21) 24.0619 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0011 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 123.7532 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -119.7067 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -123.7595 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.0052 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 116.5349 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 119.6995 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -116.5463 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0061 calculate D2E/DX2 analytically ! ! D65 D(7,8,21,11) -26.016 calculate D2E/DX2 analytically ! ! D66 D(7,8,21,19) 72.6525 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,21) 101.4958 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,21) -24.069 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,21) -142.7829 calculate D2E/DX2 analytically ! ! D70 D(10,11,21,8) 26.0208 calculate D2E/DX2 analytically ! ! D71 D(10,11,21,19) -72.631 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0098 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -101.185 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,22) 115.128 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 101.1778 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0026 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,22) -143.6844 calculate D2E/DX2 analytically ! ! D78 D(23,15,17,2) -115.1469 calculate D2E/DX2 analytically ! ! D79 D(23,15,17,18) 143.6779 calculate D2E/DX2 analytically ! ! D80 D(23,15,17,22) -0.009 calculate D2E/DX2 analytically ! ! D81 D(3,15,23,19) -109.4408 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,19) 154.4445 calculate D2E/DX2 analytically ! ! D83 D(17,15,23,19) 5.6572 calculate D2E/DX2 analytically ! ! D84 D(2,17,22,19) 109.4551 calculate D2E/DX2 analytically ! ! D85 D(15,17,22,19) -5.6429 calculate D2E/DX2 analytically ! ! D86 D(18,17,22,19) -154.4412 calculate D2E/DX2 analytically ! ! D87 D(20,19,21,8) 148.6492 calculate D2E/DX2 analytically ! ! D88 D(20,19,21,11) -148.6695 calculate D2E/DX2 analytically ! ! D89 D(22,19,21,8) 27.6295 calculate D2E/DX2 analytically ! ! D90 D(22,19,21,11) 90.3107 calculate D2E/DX2 analytically ! ! D91 D(23,19,21,8) -90.3306 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,11) -27.6493 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,17) 128.3638 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,17) -110.4531 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,17) 9.0434 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,15) -128.3692 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,15) 110.4471 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,15) -9.0489 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795666 0.325077 0.000000 2 6 0 -0.880080 0.986177 0.804542 3 6 0 -0.879665 -1.742882 0.805539 4 6 0 -1.795490 -1.082671 0.000523 5 1 0 -2.335576 0.865241 -0.775317 6 1 0 -2.335167 -1.623541 -0.774463 7 6 0 -0.478044 0.401300 2.143150 8 1 0 0.495344 0.806006 2.441408 9 1 0 -1.193202 0.764296 2.894377 10 6 0 -0.477792 -1.156881 2.143717 11 1 0 0.495748 -1.561060 2.442179 12 1 0 -1.192745 -1.519582 2.895276 13 1 0 -0.774198 -2.823081 0.715414 14 1 0 -0.775014 2.066350 0.713631 15 6 0 1.072583 -1.073199 -0.244127 16 1 0 0.820373 -1.723420 -1.065174 17 6 0 1.072545 0.316008 -0.244509 18 1 0 0.820275 0.965818 -1.065859 19 6 0 2.718222 -0.378152 1.145301 20 1 0 3.801594 -0.378093 0.966639 21 1 0 2.514333 -0.377936 2.224879 22 8 0 2.129744 0.769595 0.540829 23 8 0 2.129949 -1.526256 0.541307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386593 0.000000 3 C 2.400918 2.729059 0.000000 4 C 1.407748 2.400949 1.386602 0.000000 5 H 1.088300 2.151522 3.379510 2.165175 0.000000 6 H 2.165171 3.379521 2.151542 1.088299 2.488782 7 C 2.516948 1.515119 2.558910 2.920391 3.490432 8 H 3.382380 2.145596 3.326191 3.843558 4.285433 9 H 2.988862 2.124779 3.278337 3.485460 3.844719 10 C 2.920362 2.558891 1.515130 2.516966 4.007630 11 H 3.843479 3.326135 2.145556 3.382353 4.924999 12 H 3.485528 3.278377 2.124825 2.988944 4.524013 13 H 3.386165 3.811771 1.089071 2.140825 4.273628 14 H 2.140802 1.089072 3.811777 3.386182 2.468802 15 C 3.200254 3.025496 2.315501 2.878504 3.956673 16 H 3.489211 3.705306 2.527860 2.896379 4.092090 17 C 2.878628 2.315681 3.025352 3.200308 3.492664 18 H 2.896507 2.527849 3.705264 3.489370 3.170793 19 C 4.709717 3.863326 3.862993 4.709614 5.547583 20 H 5.723474 4.879096 4.878810 5.723387 6.499627 21 H 4.901062 3.924309 3.923879 4.900917 5.836804 22 O 3.987347 3.029108 3.929269 4.373818 4.656229 23 O 4.373888 3.929617 3.028947 3.987266 5.233896 6 7 8 9 10 6 H 0.000000 7 C 4.007662 0.000000 8 H 4.925070 1.095550 0.000000 9 H 4.523962 1.098890 1.748745 0.000000 10 C 3.490471 1.558181 2.211004 2.183168 0.000000 11 H 4.285414 2.211006 2.367066 2.909350 1.095546 12 H 3.844856 2.183181 2.909295 2.283878 1.098886 13 H 2.468857 3.538753 4.214388 4.218142 2.214527 14 H 4.273616 2.214522 2.487467 2.574078 3.538743 15 C 3.492405 3.205883 3.328170 4.284901 2.848239 16 H 3.170477 4.061239 4.335869 5.091292 3.507589 17 C 3.956666 2.848248 2.790593 3.897073 3.205709 18 H 4.092249 3.507428 3.525910 4.447265 4.061060 19 C 5.547362 3.437930 2.832545 4.434376 3.437697 20 H 6.499416 4.506321 3.808979 5.474414 4.506126 21 H 5.836543 3.093252 2.350515 3.936844 3.092920 22 O 5.233787 3.082796 2.506948 4.072000 3.616601 23 O 4.655961 3.617043 3.423706 4.671927 3.082932 11 12 13 14 15 11 H 0.000000 12 H 1.748721 0.000000 13 H 2.487404 2.574119 0.000000 14 H 4.214358 4.218173 4.889431 0.000000 15 C 2.790517 3.897027 2.719082 3.766654 0.000000 16 H 3.526084 4.447399 2.631046 4.480152 1.077272 17 C 3.327818 4.284761 3.766403 2.719412 1.389207 18 H 4.335523 5.091174 4.480071 2.631103 2.212802 19 C 2.832058 4.434066 4.284796 4.285397 2.263124 20 H 3.808575 5.474126 5.194127 5.194676 3.065392 21 H 2.349827 3.936396 4.367111 4.367861 2.942452 22 O 3.423014 4.671476 4.622843 3.185758 2.264870 23 O 2.507018 4.072040 3.185300 4.623345 1.392907 16 17 18 19 20 16 H 0.000000 17 C 2.212769 0.000000 18 H 2.689238 1.077269 0.000000 19 C 3.209015 2.263114 3.209001 0.000000 20 H 3.850435 3.065349 3.850378 1.098005 0.000000 21 H 3.937547 2.942480 3.937571 1.098663 1.800058 22 O 3.241731 1.392899 2.081984 1.424435 2.072097 23 O 2.081981 2.264850 3.241707 1.424436 2.072096 21 22 23 21 H 0.000000 22 O 2.073827 0.000000 23 O 2.073838 2.295851 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.109800 -0.703414 -0.726767 2 6 0 1.194214 -1.364514 0.077775 3 6 0 1.193799 1.364545 0.078772 4 6 0 2.109624 0.704334 -0.726244 5 1 0 2.649710 -1.243578 -1.502084 6 1 0 2.649301 1.245204 -1.501230 7 6 0 0.792178 -0.779637 1.416383 8 1 0 -0.181210 -1.184343 1.714641 9 1 0 1.507336 -1.142633 2.167610 10 6 0 0.791926 0.778544 1.416950 11 1 0 -0.181614 1.182723 1.715412 12 1 0 1.506879 1.141245 2.168509 13 1 0 1.088332 2.444744 -0.011353 14 1 0 1.089148 -2.444687 -0.013136 15 6 0 -0.758449 0.694862 -0.970894 16 1 0 -0.506239 1.345083 -1.791941 17 6 0 -0.758411 -0.694345 -0.971276 18 1 0 -0.506141 -1.344155 -1.792626 19 6 0 -2.404088 -0.000185 0.418534 20 1 0 -3.487460 -0.000243 0.239872 21 1 0 -2.200199 -0.000401 1.498112 22 8 0 -1.815610 -1.147932 -0.185938 23 8 0 -1.815815 1.147919 -0.185460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101061 1.0128091 0.9487292 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986943977189 -1.329260264425 -1.373390592419 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986943977189 -1.329260264425 -1.373390592419 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986943977189 -1.329260264425 -1.373390592419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986943977189 -1.329260264425 -1.373390592419 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256737002883 -2.578557957152 0.146973449985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.256737002883 -2.578557957152 0.146973449985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.256737002883 -2.578557957152 0.146973449985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256737002883 -2.578557957152 0.146973449985 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.255953522805 2.578616153450 0.148857506940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.255953522805 2.578616153450 0.148857506940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.255953522805 2.578616153450 0.148857506940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.255953522805 2.578616153450 0.148857506940 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986611775500 1.330997919741 -1.372402265651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.986611775500 1.330997919741 -1.372402265651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.986611775500 1.330997919741 -1.372402265651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986611775500 1.330997919741 -1.372402265651 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.007225863907 -2.350022440887 -2.838527388589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.007225863907 -2.350022440887 -2.838527388589 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006453655601 2.353093943682 -2.836913562472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006453655601 2.353093943682 -2.836913562472 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.496999229401 -1.473300494317 2.676575969275 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.496999229401 -1.473300494317 2.676575969275 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.496999229401 -1.473300494317 2.676575969275 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.496999229401 -1.473300494317 2.676575969275 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.342437623786 -2.238083728911 3.240201906217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.342437623786 -2.238083728911 3.240201906217 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.848451890552 -2.159263719832 4.096189262904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.848451890552 -2.159263719832 4.096189262904 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.496523450213 1.471234861218 2.677647443992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.496523450213 1.471234861218 2.677647443992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.496523450213 1.471234861218 2.677647443992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.496523450213 1.471234861218 2.677647443992 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.343200417191 2.235022749666 3.241658885066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.343200417191 2.235022749666 3.241658885066 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.847588918609 2.156640221217 4.097888126698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.847588918609 2.156640221217 4.097888126698 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.056650076089 4.619896461693 -0.021454060787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.056650076089 4.619896461693 -0.021454060787 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.058190737672 -4.619789074174 -0.024823442482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.058190737672 -4.619789074174 -0.024823442482 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.433260726249 1.313099228600 -1.834723764062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -1.433260726249 1.313099228600 -1.834723764062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -1.433260726249 1.313099228600 -1.834723764062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.433260726249 1.313099228600 -1.834723764062 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.956652718087 2.541838774560 -3.386277736289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.956652718087 2.541838774560 -3.386277736289 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.433189301628 -1.312121543298 -1.835445639445 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -1.433189301628 -1.312121543298 -1.835445639445 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -1.433189301628 -1.312121543298 -1.835445639445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.433189301628 -1.312121543298 -1.835445639445 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.956468270158 -2.540084551616 -3.387572198690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.956468270158 -2.540084551616 -3.387572198690 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.543067942453 -0.000348794850 0.790914637301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.543067942453 -0.000348794850 0.790914637301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.543067942453 -0.000348794850 0.790914637301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.543067942453 -0.000348794850 0.790914637301 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.590344322506 -0.000459988472 0.453292386948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.590344322506 -0.000459988472 0.453292386948 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.157773571005 -0.000757032195 2.831021396390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.157773571005 -0.000757032195 2.831021396390 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431006005285 -2.169276457768 -0.351371897696 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431006005285 -2.169276457768 -0.351371897696 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431006005285 -2.169276457768 -0.351371897696 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431006005285 -2.169276457768 -0.351371897696 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431392762924 2.169253174201 -0.350468608605 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431392762924 2.169253174201 -0.350468608605 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431392762924 2.169253174201 -0.350468608605 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431392762924 2.169253174201 -0.350468608605 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5424451739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668987 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-07 5.22D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-10 1.94D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-13 6.84D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.27D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 389 with 72 vectors. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44354 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37329 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32857 -0.31942 -0.31707 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08380 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19269 0.19777 Alpha virt. eigenvalues -- 0.20301 0.22888 0.23613 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71282 0.72292 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79879 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84213 0.85443 0.86449 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95125 1.00794 1.01438 1.02297 Alpha virt. eigenvalues -- 1.02727 1.09212 1.09922 1.11416 1.14926 Alpha virt. eigenvalues -- 1.15188 1.18948 1.20403 1.25126 1.26440 Alpha virt. eigenvalues -- 1.36730 1.37043 1.39836 1.42710 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47578 1.49205 1.52643 1.58523 Alpha virt. eigenvalues -- 1.63999 1.66108 1.72044 1.72341 1.75847 Alpha virt. eigenvalues -- 1.77091 1.79420 1.86003 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90841 1.93564 1.95824 1.97651 1.97838 Alpha virt. eigenvalues -- 1.98105 2.00055 2.01938 2.04157 2.08890 Alpha virt. eigenvalues -- 2.12026 2.14084 2.16026 2.23010 2.25489 Alpha virt. eigenvalues -- 2.26203 2.27986 2.29196 2.30963 2.31855 Alpha virt. eigenvalues -- 2.37124 2.40152 2.43442 2.44810 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54538 2.59893 2.62742 Alpha virt. eigenvalues -- 2.64519 2.67569 2.69297 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80392 2.86687 2.87992 2.94458 Alpha virt. eigenvalues -- 3.10579 3.13121 4.00628 4.10584 4.12767 Alpha virt. eigenvalues -- 4.25199 4.26809 4.36209 4.37018 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64968 4.87460 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00004 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00000 -0.00024 0.00002 0.00054 8 3PY -0.00018 0.00020 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 0.00005 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00022 17 2S -0.00015 -0.00002 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00002 -0.00079 0.00148 0.00369 22 3PX 0.00004 0.00012 0.00019 -0.00090 -0.00076 23 3PY 0.00049 -0.00005 -0.00067 0.00037 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 29 4XZ -0.00001 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 32 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00078 0.00085 -0.00080 0.00148 -0.00369 37 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 38 3PY 0.00037 -0.00032 0.00067 -0.00037 0.00137 39 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 43 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 0.00004 47 2S -0.00006 0.00009 -0.00007 -0.00010 0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 51 3S 0.00078 -0.00088 0.00019 0.00040 0.00110 52 3PX -0.00032 0.00033 -0.00024 0.00002 -0.00054 53 3PY -0.00027 0.00000 -0.00025 0.00017 -0.00035 54 3PZ 0.00023 -0.00017 0.00019 -0.00007 0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 58 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 65 7 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 66 2S 0.00000 -0.00006 -0.00005 -0.00012 -0.00029 67 2PX -0.00003 0.00001 0.00006 0.00013 0.00015 68 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 69 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 70 3S -0.00021 0.00045 0.00051 -0.00023 0.00029 71 3PX -0.00008 -0.00009 -0.00002 -0.00054 -0.00141 72 3PY -0.00020 0.00000 -0.00001 0.00019 0.00084 73 3PZ 0.00045 -0.00010 -0.00041 -0.00027 -0.00056 74 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 75 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 76 4ZZ -0.00002 -0.00002 0.00002 -0.00011 -0.00016 77 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 78 4XZ 0.00003 0.00000 -0.00003 -0.00001 -0.00003 79 4YZ 0.00000 -0.00001 0.00001 0.00004 -0.00003 80 8 H 1S 0.00010 0.00000 -0.00007 -0.00004 -0.00018 81 2S -0.00041 -0.00018 0.00010 -0.00027 -0.00023 82 9 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 83 2S -0.00012 0.00002 0.00012 0.00049 0.00083 84 10 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 85 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 86 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 87 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 88 2PZ 0.00001 -0.00003 0.00000 0.00020 -0.00027 89 3S 0.00047 0.00016 0.00051 -0.00023 -0.00029 90 3PX -0.00001 -0.00012 -0.00002 -0.00054 0.00141 91 3PY -0.00014 0.00015 0.00001 -0.00019 0.00084 92 3PZ -0.00038 0.00026 -0.00042 -0.00027 0.00056 93 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 94 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 95 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 96 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 97 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 98 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 99 11 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 100 2S 0.00016 -0.00042 0.00010 -0.00027 0.00023 101 12 H 1S 0.00001 -0.00003 0.00001 0.00005 -0.00013 102 2S 0.00010 -0.00008 0.00012 0.00049 -0.00082 103 13 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 104 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 105 14 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 106 2S 0.00010 -0.00002 -0.00025 -0.00007 0.00001 107 15 C 1S -0.00001 0.00001 -0.00012 0.70253 -0.70187 108 2S -0.00006 0.00031 -0.00038 0.03463 -0.03558 109 2PX 0.00014 -0.00023 -0.00006 -0.00041 0.00036 110 2PY -0.00004 0.00015 0.00014 0.00024 0.00010 111 2PZ -0.00011 0.00018 0.00002 0.00060 -0.00067 112 3S 0.00109 -0.00198 0.00089 -0.00717 0.01899 113 3PX -0.00075 0.00081 -0.00066 -0.00005 -0.00024 114 3PY 0.00019 -0.00062 -0.00057 -0.00047 -0.00480 115 3PZ 0.00072 -0.00065 0.00080 -0.00081 0.00265 116 4XX -0.00008 0.00010 0.00007 -0.00639 0.00611 117 4YY -0.00014 0.00005 -0.00003 -0.00645 0.00589 118 4ZZ -0.00005 0.00004 -0.00003 -0.00635 0.00604 119 4XY 0.00001 -0.00008 0.00004 -0.00009 -0.00002 120 4XZ 0.00004 -0.00006 -0.00018 -0.00019 0.00019 121 4YZ 0.00000 0.00007 0.00000 -0.00007 0.00001 122 16 H 1S 0.00001 0.00012 0.00006 -0.00026 0.00012 123 2S 0.00009 0.00008 0.00039 0.00139 -0.00070 124 17 C 1S 0.00001 0.00000 -0.00012 0.70153 0.70287 125 2S 0.00026 0.00017 -0.00038 0.03458 0.03563 126 2PX -0.00026 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3S -0.00113 -0.00263 -0.01350 0.00274 0.00000 147 3PX -0.00017 -0.00039 -0.00060 0.00136 0.00000 148 3PY 0.00105 -0.00045 0.00000 0.00000 0.00025 149 3PZ 0.00023 0.00053 -0.00001 -0.00099 0.00000 150 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 151 4YY 0.00015 0.00036 -0.00875 0.00003 0.00000 152 4ZZ 0.00004 0.00009 -0.00878 0.00002 0.00000 153 4XY -0.00012 0.00005 0.00000 0.00000 -0.00002 154 4XZ -0.00004 -0.00009 -0.00006 -0.00025 0.00000 155 4YZ 0.00015 -0.00007 0.00000 0.00000 0.00003 156 20 H 1S 0.00007 0.00016 -0.00018 -0.00007 0.00000 157 2S 0.00005 0.00012 0.00240 0.00015 0.00000 158 21 H 1S 0.00004 0.00010 -0.00007 -0.00013 0.00000 159 2S 0.00007 0.00015 0.00276 -0.00005 0.00000 160 22 O 1S 0.92171 0.36867 -0.00007 -0.00003 -0.00014 161 2S 0.02387 0.00962 0.00001 0.00009 -0.00035 162 2PX 0.00024 0.00010 0.00009 -0.00008 -0.00006 163 2PY 0.00083 0.00031 0.00000 0.00004 -0.00003 164 2PZ -0.00010 -0.00002 -0.00006 0.00006 0.00002 165 3S 0.01232 0.00472 0.00114 0.00000 0.00352 166 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72 3PY 0.27012 73 3PZ 0.28725 74 4XX 0.00505 75 4YY -0.00217 76 4ZZ -0.00062 77 4XY 0.00717 78 4XZ 0.00968 79 4YZ 0.00762 80 8 H 1S 0.53199 81 2S 0.32146 82 9 H 1S 0.52953 83 2S 0.32410 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68459 88 2PZ 0.69615 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27007 92 3PZ 0.28730 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32146 101 12 H 1S 0.52953 102 2S 0.32410 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34362 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75712 111 2PZ 0.65426 112 3S 0.49500 113 3PX 0.25387 114 3PY 0.17399 115 3PZ 0.26760 116 4XX -0.00743 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52970 123 2S 0.30214 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59318 127 2PY 0.75706 128 2PZ 0.65432 129 3S 0.49498 130 3PX 0.25391 131 3PY 0.17397 132 3PZ 0.26758 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00002 136 4XY 0.01112 137 4XZ 0.01090 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.72998 144 2PY 0.53058 145 2PZ 0.72496 146 3S 0.45533 147 3PX 0.24762 148 3PY 0.09849 149 3PZ 0.23704 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01769 154 4XZ 0.00681 155 4YZ 0.01936 156 20 H 1S 0.54013 157 2S 0.30934 158 21 H 1S 0.54161 159 2S 0.31783 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93699 163 2PY 0.96359 164 2PZ 1.01232 165 3S 1.00626 166 3PX 0.52123 167 3PY 0.55963 168 3PZ 0.56875 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89931 177 2PX 0.93697 178 2PY 0.96353 179 2PZ 1.01239 180 3S 1.00626 181 3PX 0.52122 182 3PY 0.55958 183 3PZ 0.56882 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906197 0.553433 -0.043937 0.509935 0.367128 -0.051752 2 C 0.553433 4.999258 -0.022710 -0.043942 -0.052128 0.006077 3 C -0.043937 -0.022710 4.999270 0.553407 0.006077 -0.052129 4 C 0.509935 -0.043942 0.553407 4.906226 -0.051751 0.367132 5 H 0.367128 -0.052128 0.006077 -0.051751 0.624224 -0.007408 6 H -0.051752 0.006077 -0.052129 0.367132 -0.007408 0.624225 7 C -0.023522 0.374474 -0.033023 -0.031228 0.005698 -0.000156 8 H 0.003492 -0.033813 0.001389 0.001074 -0.000199 0.000017 9 H -0.005862 -0.039438 0.002384 0.001688 -0.000050 -0.000001 10 C -0.031234 -0.033022 0.374469 -0.023515 -0.000156 0.005698 11 H 0.001074 0.001388 -0.033822 0.003493 0.000017 -0.000199 12 H 0.001688 0.002384 -0.039429 -0.005861 -0.000001 -0.000050 13 H 0.007380 0.000137 0.361913 -0.042416 -0.000145 -0.007995 14 H -0.042417 0.361914 0.000137 0.007379 -0.007996 -0.000145 15 C -0.022834 -0.006324 0.109675 -0.016909 -0.000074 0.000631 16 H 0.002106 0.001041 -0.018628 -0.004212 0.000020 0.000298 17 C -0.016883 0.109652 -0.006328 -0.022840 0.000632 -0.000074 18 H -0.004213 -0.018621 0.001041 0.002106 0.000297 0.000020 19 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 20 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 21 H -0.000061 0.000714 0.000714 -0.000062 0.000000 0.000000 22 O 0.000580 -0.010799 -0.000389 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000388 -0.010802 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.023522 0.003492 -0.005862 -0.031234 0.001074 0.001688 2 C 0.374474 -0.033813 -0.039438 -0.033022 0.001388 0.002384 3 C -0.033023 0.001389 0.002384 0.374469 -0.033822 -0.039429 4 C -0.031228 0.001074 0.001688 -0.023515 0.003493 -0.005861 5 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 6 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 7 C 5.060595 0.352745 0.375817 0.333688 -0.027678 -0.034057 8 H 0.352745 0.605922 -0.042567 -0.027674 -0.012411 0.004404 9 H 0.375817 -0.042567 0.602102 -0.034059 0.004405 -0.012447 10 C 0.333688 -0.027674 -0.034059 5.060611 0.352742 0.375816 11 H -0.027678 -0.012411 0.004405 0.352742 0.605949 -0.042569 12 H -0.034057 0.004404 -0.012447 0.375816 -0.042569 0.602090 13 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000665 -0.000657 14 H -0.051200 -0.000665 -0.000657 0.005215 -0.000156 -0.000112 15 C -0.014424 0.000553 0.000341 -0.004119 -0.010515 0.002065 16 H 0.000286 -0.000050 0.000003 0.000462 0.000523 -0.000059 17 C -0.004120 -0.010516 0.002064 -0.014427 0.000553 0.000342 18 H 0.000460 0.000522 -0.000059 0.000286 -0.000050 0.000003 19 C -0.000447 -0.000293 -0.000014 -0.000448 -0.000293 -0.000014 20 H 0.000065 0.000259 -0.000002 0.000066 0.000260 -0.000002 21 H 0.000523 -0.001804 0.000088 0.000523 -0.001806 0.000088 22 O -0.004507 0.013093 0.000029 0.000322 0.000124 -0.000028 23 O 0.000320 0.000124 -0.000028 -0.004507 0.013091 0.000029 13 14 15 16 17 18 1 C 0.007380 -0.042417 -0.022834 0.002106 -0.016883 -0.004213 2 C 0.000137 0.361914 -0.006324 0.001041 0.109652 -0.018621 3 C 0.361913 0.000137 0.109675 -0.018628 -0.006328 0.001041 4 C -0.042416 0.007379 -0.016909 -0.004212 -0.022840 0.002106 5 H -0.000145 -0.007996 -0.000074 0.000020 0.000632 0.000297 6 H -0.007995 -0.000145 0.000631 0.000298 -0.000074 0.000020 7 C 0.005215 -0.051200 -0.014424 0.000286 -0.004120 0.000460 8 H -0.000156 -0.000665 0.000553 -0.000050 -0.010516 0.000522 9 H -0.000112 -0.000657 0.000341 0.000003 0.002064 -0.000059 10 C -0.051200 0.005215 -0.004119 0.000462 -0.014427 0.000286 11 H -0.000665 -0.000156 -0.010515 0.000523 0.000553 -0.000050 12 H -0.000657 -0.000112 0.002065 -0.000059 0.000342 0.000003 13 H 0.613633 -0.000004 -0.008903 -0.000381 0.001100 -0.000034 14 H -0.000004 0.613641 0.001099 -0.000033 -0.008898 -0.000379 15 C -0.008903 0.001099 4.923740 0.381027 0.490224 -0.042181 16 H -0.000381 -0.000033 0.381027 0.540710 -0.042180 -0.000191 17 C 0.001100 -0.008898 0.490224 -0.042180 4.923726 0.381031 18 H -0.000034 -0.000379 -0.042181 -0.000191 0.381031 0.540692 19 C -0.000038 -0.000038 -0.058172 0.005649 -0.058175 0.005649 20 H 0.000000 0.000000 0.003984 0.000082 0.003980 0.000081 21 H 0.000009 0.000009 0.004886 -0.000394 0.004890 -0.000394 22 O -0.000011 0.000523 -0.039172 0.002500 0.230639 -0.036732 23 O 0.000524 -0.000011 0.230631 -0.036733 -0.039171 0.002500 19 20 21 22 23 1 C -0.000126 0.000006 -0.000061 0.000580 0.000474 2 C 0.000261 -0.000074 0.000714 -0.010799 -0.000388 3 C 0.000261 -0.000074 0.000714 -0.000389 -0.010802 4 C -0.000126 0.000006 -0.000062 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.000447 0.000065 0.000523 -0.004507 0.000320 8 H -0.000293 0.000259 -0.001804 0.013093 0.000124 9 H -0.000014 -0.000002 0.000088 0.000029 -0.000028 10 C -0.000448 0.000066 0.000523 0.000322 -0.004507 11 H -0.000293 0.000260 -0.001806 0.000124 0.013091 12 H -0.000014 -0.000002 0.000088 -0.000028 0.000029 13 H -0.000038 0.000000 0.000009 -0.000011 0.000524 14 H -0.000038 0.000000 0.000009 0.000523 -0.000011 15 C -0.058172 0.003984 0.004886 -0.039172 0.230631 16 H 0.005649 0.000082 -0.000394 0.002500 -0.036733 17 C -0.058175 0.003980 0.004890 0.230639 -0.039171 18 H 0.005649 0.000081 -0.000394 -0.036732 0.002500 19 C 4.669055 0.366218 0.360628 0.255646 0.255659 20 H 0.366218 0.618341 -0.072758 -0.035479 -0.035481 21 H 0.360628 -0.072758 0.665509 -0.050935 -0.050934 22 O 0.255646 -0.035479 -0.050935 8.190575 -0.042484 23 O 0.255659 -0.035481 -0.050934 -0.042484 8.190586 Mulliken charges: 1 1 C -0.110650 2 C -0.149473 3 C -0.149466 4 C -0.110638 5 H 0.115826 6 H 0.115823 7 C -0.285527 8 H 0.146554 9 H 0.146372 10 C -0.285536 11 H 0.146546 12 H 0.146375 13 H 0.122806 14 H 0.122795 15 C 0.074770 16 H 0.168156 17 C 0.074779 18 H 0.168164 19 C 0.199158 20 H 0.150522 21 H 0.140566 22 O -0.473957 23 O -0.473967 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005177 2 C -0.026678 3 C -0.026660 4 C 0.005186 7 C 0.007400 10 C 0.007385 15 C 0.242926 17 C 0.242943 19 C 0.490246 22 O -0.473957 23 O -0.473967 APT charges: 1 1 C -0.405465 2 C -0.691075 3 C -0.691068 4 C -0.405379 5 H 0.579698 6 H 0.579666 7 C -0.855548 8 H 0.329300 9 H 0.553088 10 C -0.855497 11 H 0.329263 12 H 0.553093 13 H 0.476056 14 H 0.476115 15 C -0.405184 16 H 0.522927 17 C -0.405225 18 H 0.522936 19 C -0.600488 20 H 0.656824 21 H 0.335334 22 O -0.299679 23 O -0.299693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174233 2 C -0.214960 3 C -0.215012 4 C 0.174287 7 C 0.026841 10 C 0.026859 15 C 0.117743 17 C 0.117712 19 C 0.391670 22 O -0.299679 23 O -0.299693 Electronic spatial extent (au): = 1462.8159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2914 Y= 0.0000 Z= -0.2508 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0605 YY= -66.2573 ZZ= -61.0982 XY= 0.0006 XZ= -2.5920 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7853 ZZ= 3.3738 XY= 0.0006 XZ= -2.5920 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3296 YYY= 0.0040 ZZZ= -4.5893 XYY= 4.5867 XXY= -0.0051 XXZ= 2.3194 XZZ= -4.2939 YZZ= -0.0010 YYZ= -4.6295 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.2886 YYYY= -454.0211 ZZZZ= -400.7878 XXXY= 0.0094 XXXZ= -25.2470 YYYX= -0.0021 YYYZ= -0.0023 ZZZX= 1.4240 ZZZY= 0.0067 XXYY= -270.2912 XXZZ= -230.4508 YYZZ= -137.0142 XXYZ= -0.0082 YYXZ= -2.4751 ZZXY= -0.0007 N-N= 6.505424451739D+02 E-N=-2.466053587370D+03 KE= 4.958567891391D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176834 29.026220 2 O -19.176829 29.026281 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892086 6 O -10.186434 15.889941 7 O -10.186412 15.884573 8 O -10.180365 15.882765 9 O -10.180188 15.889178 10 O -10.169361 15.876086 11 O -10.168858 15.885789 12 O -1.107167 2.296506 13 O -1.013193 2.785725 14 O -0.829082 1.400538 15 O -0.765912 1.721694 16 O -0.733693 1.473746 17 O -0.728676 1.513934 18 O -0.643759 1.895229 19 O -0.614530 1.756579 20 O -0.603988 1.457156 21 O -0.584673 1.408522 22 O -0.532372 1.336103 23 O -0.511540 1.178782 24 O -0.494176 0.995997 25 O -0.470190 1.352505 26 O -0.446716 1.573906 27 O -0.443542 1.143152 28 O -0.441057 1.573671 29 O -0.405578 1.357435 30 O -0.397898 1.213003 31 O -0.389632 1.719362 32 O -0.384145 1.292159 33 O -0.373292 1.574478 34 O -0.355256 2.367412 35 O -0.348814 1.413597 36 O -0.328572 1.796555 37 O -0.319417 1.470340 38 O -0.317075 1.391278 39 O -0.286260 1.368513 40 O -0.198009 1.279507 41 O -0.185597 1.798742 42 V -0.006986 1.479526 43 V 0.010193 1.673704 44 V 0.083795 0.940083 45 V 0.112324 0.984518 46 V 0.119134 1.770829 47 V 0.122477 1.842267 48 V 0.123163 1.000011 49 V 0.135170 1.073450 50 V 0.144246 1.535454 51 V 0.145263 1.041211 52 V 0.163936 1.653262 53 V 0.171444 1.388472 54 V 0.177650 1.367744 55 V 0.192692 1.271016 56 V 0.197766 2.353217 57 V 0.203006 1.219699 58 V 0.228879 1.314520 59 V 0.236125 1.143620 60 V 0.242725 1.412663 61 V 0.249118 1.439785 62 V 0.304389 1.683465 63 V 0.313632 1.479601 64 V 0.326620 1.752234 65 V 0.370140 2.525756 66 V 0.432165 1.929611 67 V 0.473980 1.814274 68 V 0.477985 1.842625 69 V 0.491393 1.616034 70 V 0.508309 2.036524 71 V 0.523173 2.095333 72 V 0.546538 2.522634 73 V 0.547873 1.755856 74 V 0.548671 2.108078 75 V 0.568907 2.371450 76 V 0.579353 2.171955 77 V 0.607444 2.323851 78 V 0.613354 1.951037 79 V 0.618232 1.942368 80 V 0.636299 2.358814 81 V 0.663091 2.521742 82 V 0.678638 2.532056 83 V 0.712820 2.399530 84 V 0.722924 2.418424 85 V 0.740942 2.512490 86 V 0.751902 2.579546 87 V 0.775362 2.174325 88 V 0.795758 2.393929 89 V 0.798793 2.614913 90 V 0.810702 2.533205 91 V 0.828484 2.500805 92 V 0.842133 2.285623 93 V 0.854432 2.765989 94 V 0.864492 2.706530 95 V 0.880611 2.597201 96 V 0.884460 2.489078 97 V 0.885201 2.710622 98 V 0.887088 2.868689 99 V 0.898051 2.577229 100 V 0.913845 2.700561 101 V 0.937170 2.655766 102 V 0.940299 2.589397 103 V 0.951248 2.715182 104 V 1.007936 2.256217 105 V 1.014384 2.336221 106 V 1.022968 2.836323 107 V 1.027266 2.465079 108 V 1.092116 3.076024 109 V 1.099218 2.653640 110 V 1.114156 2.823744 111 V 1.149259 2.616155 112 V 1.151876 3.000185 113 V 1.189480 2.471041 114 V 1.204035 2.548093 115 V 1.251264 2.394654 116 V 1.264404 2.522651 117 V 1.367298 2.620194 118 V 1.370432 2.851849 119 V 1.398358 2.557692 120 V 1.427101 2.655583 121 V 1.432162 2.569712 122 V 1.438591 2.643532 123 V 1.475779 2.604582 124 V 1.492053 2.727433 125 V 1.526428 2.731820 126 V 1.585234 2.729023 127 V 1.639989 2.848162 128 V 1.661079 2.867783 129 V 1.720436 2.847719 130 V 1.723412 2.956085 131 V 1.758468 2.890105 132 V 1.770908 3.084010 133 V 1.794200 3.089701 134 V 1.860034 3.080414 135 V 1.877778 3.223137 136 V 1.885343 3.369056 137 V 1.908412 3.243880 138 V 1.935645 3.247699 139 V 1.958243 3.419641 140 V 1.976512 3.549680 141 V 1.978376 3.701235 142 V 1.981048 3.549715 143 V 2.000551 3.502596 144 V 2.019385 3.666100 145 V 2.041568 3.521417 146 V 2.088900 3.490943 147 V 2.120255 3.689723 148 V 2.140836 3.517863 149 V 2.160259 3.640748 150 V 2.230101 3.505909 151 V 2.254888 3.549586 152 V 2.262027 3.557688 153 V 2.279861 3.600207 154 V 2.291964 3.679627 155 V 2.309627 3.818104 156 V 2.318547 3.601872 157 V 2.371235 3.779262 158 V 2.401518 3.845009 159 V 2.434416 3.875262 160 V 2.448097 3.771465 161 V 2.451432 3.854085 162 V 2.484074 3.927496 163 V 2.522293 3.909327 164 V 2.545384 4.007308 165 V 2.598928 4.362559 166 V 2.627416 4.427887 167 V 2.645193 4.262213 168 V 2.675687 4.223178 169 V 2.692972 4.304490 170 V 2.694419 4.369069 171 V 2.736158 4.291615 172 V 2.765947 4.303100 173 V 2.803919 4.577649 174 V 2.866866 4.485910 175 V 2.879922 4.651887 176 V 2.944577 4.768145 177 V 3.105792 4.916522 178 V 3.131212 4.838832 179 V 4.006279 10.862668 180 V 4.105835 10.794549 181 V 4.127671 10.147705 182 V 4.251994 10.394586 183 V 4.268091 10.250105 184 V 4.362088 10.479466 185 V 4.370178 10.258937 186 V 4.448587 10.340561 187 V 4.489349 10.367759 188 V 4.649679 10.705304 189 V 4.874605 11.552955 Total kinetic energy from orbitals= 4.958567891391D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.004 0.006 180.115 -8.207 0.014 127.237 Calling FoFJK, ICntrl= 100147 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 6 -0.000010050 0.000001225 -0.000003365 2 6 -0.000001699 -0.000001142 0.000007629 3 6 -0.000001815 -0.000000231 0.000003292 4 6 0.000001766 0.000000791 -0.000001529 5 1 0.000002149 -0.000000988 -0.000001780 6 1 -0.000001113 -0.000000334 0.000001519 7 6 -0.000004093 -0.000002342 0.000005828 8 1 -0.000003147 0.000000724 -0.000001032 9 1 0.000001408 -0.000001506 0.000000555 10 6 0.000002399 -0.000001478 -0.000000978 11 1 -0.000001653 -0.000000900 0.000002688 12 1 -0.000002800 0.000001292 -0.000001770 13 1 0.000003401 0.000000082 -0.000001489 14 1 0.000008538 -0.000000907 -0.000003716 15 6 0.000004162 -0.000005160 0.000002674 16 1 -0.000002365 -0.000000733 0.000000077 17 6 -0.000004227 0.000016213 0.000005828 18 1 -0.000001785 -0.000000257 -0.000000824 19 6 0.000003724 -0.000001556 -0.000006064 20 1 -0.000000645 -0.000000845 -0.000000713 21 1 -0.000001692 0.000000690 -0.000000314 22 8 0.000005153 0.000001962 -0.000008858 23 8 0.000004386 -0.000004599 0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016213 RMS 0.000003814 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009834 RMS 0.000001769 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02660 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06814 0.07163 0.08898 0.09284 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16308 Eigenvalues --- 0.18369 0.18745 0.23371 0.24268 0.26918 Eigenvalues --- 0.27588 0.29672 0.30156 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36576 0.38193 0.38370 Eigenvalues --- 0.41334 0.41743 0.43948 RFO step: Lambda=-3.18947247D-02 EMin=-3.18947218D-02 I= 1 Eig= -3.19D-02 Dot1= -8.31D-07 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.31D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.13D-06. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02163402 RMS(Int)= 0.01404025 Iteration 2 RMS(Cart)= 0.01911261 RMS(Int)= 0.00048846 Iteration 3 RMS(Cart)= 0.00006782 RMS(Int)= 0.00048471 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62028 0.00001 0.00000 0.04778 0.04776 2.66804 R2 2.66026 0.00000 0.00000 -0.05227 -0.05233 2.60793 R3 2.05659 0.00000 0.00000 -0.00008 -0.00008 2.05651 R4 2.86316 0.00000 0.00000 0.00480 0.00486 2.86802 R5 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 4.37600 0.00000 0.00000 -0.33921 -0.33925 4.03676 R7 2.62030 0.00000 0.00000 0.04779 0.04776 2.66806 R8 2.86318 0.00000 0.00000 0.00481 0.00487 2.86805 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 4.37566 0.00000 0.00000 -0.33924 -0.33928 4.03638 R11 2.05659 0.00000 0.00000 -0.00008 -0.00008 2.05651 R12 2.07029 0.00000 0.00000 -0.00190 -0.00189 2.06840 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94454 0.00000 0.00000 -0.00494 -0.00500 2.93954 R15 4.44183 0.00000 0.00000 -0.02916 -0.02906 4.41277 R16 2.07028 0.00000 0.00000 -0.00190 -0.00189 2.06839 R17 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07659 R18 4.44053 0.00000 0.00000 -0.02915 -0.02905 4.41148 R19 2.03575 0.00000 0.00000 0.00350 0.00350 2.03925 R20 2.62522 0.00001 0.00000 0.06861 0.06932 2.69455 R21 2.63221 0.00000 0.00000 0.00240 0.00256 2.63477 R22 2.03574 0.00000 0.00000 0.00350 0.00350 2.03924 R23 2.63220 0.00000 0.00000 0.00239 0.00255 2.63475 R24 2.07493 0.00000 0.00000 -0.00015 -0.00015 2.07478 R25 2.07617 0.00001 0.00000 0.00067 0.00064 2.07681 R26 2.69179 0.00000 0.00000 -0.00329 -0.00391 2.68789 R27 2.69179 0.00000 0.00000 -0.00329 -0.00391 2.68789 A1 2.06745 0.00000 0.00000 -0.01107 -0.01153 2.05592 A2 2.09937 0.00000 0.00000 0.00046 0.00068 2.10005 A3 2.09055 0.00000 0.00000 0.00982 0.01004 2.10059 A4 2.09878 0.00000 0.00000 -0.01279 -0.01397 2.08481 A5 2.08077 0.00000 0.00000 -0.00937 -0.00991 2.07086 A6 1.72739 0.00000 0.00000 0.01459 0.01487 1.74226 A7 2.01642 0.00000 0.00000 -0.00619 -0.00692 2.00950 A8 1.63562 0.00000 0.00000 0.03828 0.03839 1.67401 A9 1.73947 0.00000 0.00000 0.01191 0.01203 1.75150 A10 2.09878 0.00000 0.00000 -0.01280 -0.01398 2.08480 A11 2.08079 0.00000 0.00000 -0.00937 -0.00991 2.07089 A12 1.72741 0.00000 0.00000 0.01459 0.01487 1.74228 A13 2.01642 0.00000 0.00000 -0.00620 -0.00693 2.00949 A14 1.63573 0.00000 0.00000 0.03829 0.03839 1.67412 A15 1.73929 0.00000 0.00000 0.01193 0.01205 1.75134 A16 2.06739 0.00000 0.00000 -0.01108 -0.01154 2.05585 A17 2.09054 0.00000 0.00000 0.00982 0.01004 2.10058 A18 2.09939 0.00000 0.00000 0.00046 0.00068 2.10007 A19 1.91101 0.00000 0.00000 -0.01694 -0.01664 1.89437 A20 1.87945 0.00000 0.00000 0.01586 0.01603 1.89548 A21 1.96751 0.00000 0.00000 -0.01071 -0.01129 1.95622 A22 1.84428 0.00000 0.00000 0.00243 0.00237 1.84665 A23 1.94891 0.00000 0.00000 0.00516 0.00502 1.95392 A24 1.90730 0.00000 0.00000 0.00572 0.00587 1.91317 A25 2.15559 0.00000 0.00000 -0.01491 -0.01471 2.14088 A26 1.96752 0.00000 0.00000 -0.01070 -0.01128 1.95624 A27 1.91094 0.00000 0.00000 -0.01695 -0.01665 1.89430 A28 1.87950 0.00000 0.00000 0.01585 0.01602 1.89553 A29 1.94891 0.00000 0.00000 0.00516 0.00502 1.95393 A30 1.90732 0.00000 0.00000 0.00572 0.00587 1.91319 A31 1.84426 0.00000 0.00000 0.00243 0.00237 1.84663 A32 2.15606 0.00000 0.00000 -0.01492 -0.01472 2.14134 A33 1.54434 0.00000 0.00000 0.05874 0.05953 1.60386 A34 1.86431 0.00000 0.00000 0.00836 0.00855 1.87286 A35 1.86537 0.00000 0.00000 0.02933 0.02920 1.89457 A36 2.21851 0.00000 0.00000 -0.03134 -0.03322 2.18529 A37 1.99453 0.00000 0.00000 -0.01157 -0.01466 1.97987 A38 1.90227 0.00000 0.00000 -0.01586 -0.01624 1.88603 A39 1.86430 0.00000 0.00000 0.00833 0.00852 1.87282 A40 1.54416 0.00000 0.00000 0.05875 0.05954 1.60370 A41 1.86537 0.00000 0.00000 0.02932 0.02920 1.89457 A42 2.21858 0.00000 0.00000 -0.03133 -0.03320 2.18538 A43 1.90230 0.00000 0.00000 -0.01585 -0.01624 1.88607 A44 1.99455 0.00000 0.00000 -0.01156 -0.01465 1.97990 A45 1.92090 0.00000 0.00000 -0.00205 -0.00207 1.91883 A46 1.91615 0.00000 0.00000 -0.00344 -0.00338 1.91277 A47 1.91615 0.00000 0.00000 -0.00344 -0.00338 1.91278 A48 1.91788 0.00000 0.00000 0.00555 0.00561 1.92350 A49 1.91790 0.00000 0.00000 0.00555 0.00561 1.92351 A50 1.87432 0.00000 0.00000 -0.00216 -0.00242 1.87191 A51 1.05551 0.00000 0.00000 0.01117 0.01107 1.06658 A52 1.82350 0.00000 0.00000 -0.02824 -0.02820 1.79530 A53 1.82367 0.00000 0.00000 -0.02825 -0.02821 1.79546 A54 1.86548 0.00000 0.00000 0.01571 0.01619 1.88166 A55 1.86548 0.00000 0.00000 0.01571 0.01619 1.88167 D1 -0.60086 0.00000 0.00000 -0.06632 -0.06610 -0.66697 D2 2.99649 0.00000 0.00000 0.00510 0.00501 3.00151 D3 1.13873 0.00000 0.00000 -0.01520 -0.01529 1.12344 D4 2.78340 0.00000 0.00000 -0.06400 -0.06379 2.71961 D5 0.09757 0.00000 0.00000 0.00742 0.00733 0.10489 D6 -1.76019 0.00000 0.00000 -0.01288 -0.01298 -1.77317 D7 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D8 -2.90006 0.00000 0.00000 0.00362 0.00365 -2.89641 D9 2.90013 0.00000 0.00000 -0.00363 -0.00366 2.89647 D10 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D11 2.74998 0.00000 0.00000 0.04899 0.04888 2.79886 D12 -1.53601 0.00000 0.00000 0.05166 0.05152 -1.48450 D13 0.56917 0.00000 0.00000 0.06288 0.06262 0.63179 D14 -0.83136 0.00000 0.00000 -0.02064 -0.02051 -0.85187 D15 1.16582 0.00000 0.00000 -0.01797 -0.01787 1.14796 D16 -3.01217 0.00000 0.00000 -0.00675 -0.00677 -3.01894 D17 0.95863 0.00000 0.00000 0.01094 0.01110 0.96973 D18 2.95582 0.00000 0.00000 0.01361 0.01374 2.96956 D19 -1.22218 0.00000 0.00000 0.02483 0.02484 -1.19734 D20 -0.98630 0.00000 0.00000 -0.00230 -0.00241 -0.98872 D21 1.25649 0.00000 0.00000 -0.01250 -0.01261 1.24388 D22 -3.02052 0.00000 0.00000 -0.00244 -0.00254 -3.02306 D23 1.13294 0.00000 0.00000 -0.00431 -0.00448 1.12846 D24 -2.90746 0.00000 0.00000 -0.01451 -0.01467 -2.92213 D25 -0.90128 0.00000 0.00000 -0.00446 -0.00461 -0.90588 D26 -3.11358 0.00000 0.00000 -0.00024 -0.00019 -3.11376 D27 -0.87079 0.00000 0.00000 -0.01044 -0.01038 -0.88117 D28 1.13539 0.00000 0.00000 -0.00038 -0.00032 1.13508 D29 0.60093 0.00000 0.00000 0.06633 0.06612 0.66704 D30 -2.78352 0.00000 0.00000 0.06401 0.06380 -2.71972 D31 -2.99639 0.00000 0.00000 -0.00512 -0.00503 -3.00141 D32 -0.09764 0.00000 0.00000 -0.00744 -0.00735 -0.10499 D33 -1.13882 0.00000 0.00000 0.01521 0.01531 -1.12351 D34 1.75993 0.00000 0.00000 0.01289 0.01299 1.77291 D35 -0.56918 0.00000 0.00000 -0.06288 -0.06262 -0.63180 D36 -2.74995 0.00000 0.00000 -0.04900 -0.04888 -2.79884 D37 1.53608 0.00000 0.00000 -0.05166 -0.05152 1.48456 D38 3.01212 0.00000 0.00000 0.00677 0.00679 3.01891 D39 0.83134 0.00000 0.00000 0.02065 0.02053 0.85187 D40 -1.16581 0.00000 0.00000 0.01799 0.01789 -1.14792 D41 1.22228 0.00000 0.00000 -0.02483 -0.02484 1.19743 D42 -0.95850 0.00000 0.00000 -0.01095 -0.01110 -0.96960 D43 -2.95565 0.00000 0.00000 -0.01361 -0.01374 -2.96939 D44 -1.25613 0.00000 0.00000 0.01249 0.01260 -1.24354 D45 0.98665 0.00000 0.00000 0.00228 0.00240 0.98905 D46 3.02083 0.00000 0.00000 0.00244 0.00254 3.02337 D47 2.90778 0.00000 0.00000 0.01450 0.01466 2.92244 D48 -1.13262 0.00000 0.00000 0.00430 0.00446 -1.12816 D49 0.90156 0.00000 0.00000 0.00445 0.00460 0.90617 D50 0.87112 0.00000 0.00000 0.01044 0.01038 0.88150 D51 3.11391 0.00000 0.00000 0.00023 0.00018 3.11409 D52 -1.13510 0.00000 0.00000 0.00039 0.00032 -1.13478 D53 -1.77159 0.00000 0.00000 0.03112 0.03135 -1.74023 D54 2.49189 0.00000 0.00000 0.01953 0.01952 2.51141 D55 0.41996 0.00000 0.00000 0.00841 0.00824 0.42820 D56 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D57 2.15990 0.00000 0.00000 -0.02656 -0.02650 2.13340 D58 -2.08928 0.00000 0.00000 -0.01700 -0.01690 -2.10617 D59 -2.16001 0.00000 0.00000 0.02656 0.02650 -2.13351 D60 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D61 2.03392 0.00000 0.00000 0.00956 0.00960 2.04352 D62 2.08915 0.00000 0.00000 0.01700 0.01690 2.10605 D63 -2.03412 0.00000 0.00000 -0.00956 -0.00960 -2.04371 D64 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D65 -0.45406 0.00000 0.00000 -0.00979 -0.00963 -0.46370 D66 1.26803 0.00000 0.00000 -0.02560 -0.02552 1.24250 D67 1.77144 0.00000 0.00000 -0.03112 -0.03135 1.74008 D68 -0.42008 0.00000 0.00000 -0.00841 -0.00824 -0.42833 D69 -2.49203 0.00000 0.00000 -0.01953 -0.01952 -2.51155 D70 0.45415 0.00000 0.00000 0.00978 0.00963 0.46378 D71 -1.26765 0.00000 0.00000 0.02558 0.02551 -1.24215 D72 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D73 -1.76601 0.00000 0.00000 -0.07102 -0.07011 -1.83613 D74 2.00936 0.00000 0.00000 0.03074 0.03040 2.03976 D75 1.76589 0.00000 0.00000 0.07101 0.07011 1.83599 D76 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D77 -2.50777 0.00000 0.00000 0.10175 0.10051 -2.40726 D78 -2.00969 0.00000 0.00000 -0.03076 -0.03042 -2.04011 D79 2.50765 0.00000 0.00000 -0.10177 -0.10053 2.40712 D80 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D81 -1.91010 0.00000 0.00000 -0.00909 -0.00893 -1.91904 D82 2.69556 0.00000 0.00000 -0.08696 -0.08676 2.60881 D83 0.09874 0.00000 0.00000 0.00811 0.00806 0.10680 D84 1.91035 0.00000 0.00000 0.00909 0.00893 1.91928 D85 -0.09849 0.00000 0.00000 -0.00808 -0.00803 -0.10652 D86 -2.69551 0.00000 0.00000 0.08698 0.08677 -2.60874 D87 2.59442 0.00000 0.00000 -0.00139 -0.00157 2.59285 D88 -2.59477 0.00000 0.00000 0.00140 0.00157 -2.59320 D89 0.48223 0.00000 0.00000 0.00063 0.00036 0.48259 D90 1.57622 0.00000 0.00000 0.00342 0.00350 1.57972 D91 -1.57657 0.00000 0.00000 -0.00341 -0.00349 -1.58006 D92 -0.48257 0.00000 0.00000 -0.00062 -0.00035 -0.48293 D93 2.24037 0.00000 0.00000 0.00632 0.00627 2.24664 D94 -1.92777 0.00000 0.00000 0.00512 0.00511 -1.92267 D95 0.15784 0.00000 0.00000 0.01366 0.01361 0.17145 D96 -2.24047 0.00000 0.00000 -0.00633 -0.00628 -2.24675 D97 1.92767 0.00000 0.00000 -0.00514 -0.00512 1.92255 D98 -0.15793 0.00000 0.00000 -0.01367 -0.01362 -0.17156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.168968 0.001800 NO RMS Displacement 0.036282 0.001200 NO Predicted change in Energy=-5.739172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765566 0.311225 -0.020553 2 6 0 -0.808358 0.970011 0.781390 3 6 0 -0.807947 -1.726722 0.782367 4 6 0 -1.765402 -1.068832 -0.020041 5 1 0 -2.317562 0.860830 -0.780512 6 1 0 -2.317173 -1.619129 -0.779662 7 6 0 -0.456295 0.399975 2.143191 8 1 0 0.510525 0.809414 2.452483 9 1 0 -1.186208 0.769047 2.877062 10 6 0 -0.456043 -1.155560 2.143754 11 1 0 0.510932 -1.564466 2.453253 12 1 0 -1.185751 -1.524357 2.877961 13 1 0 -0.706162 -2.807387 0.693740 14 1 0 -0.706959 2.050648 0.691964 15 6 0 0.983169 -1.091530 -0.192704 16 1 0 0.779527 -1.713948 -1.050395 17 6 0 0.983142 0.334362 -0.193114 18 1 0 0.779457 0.956350 -1.051103 19 6 0 2.677321 -0.378146 1.149413 20 1 0 3.754490 -0.378094 0.936934 21 1 0 2.509532 -0.377925 2.235530 22 8 0 2.074604 0.766918 0.558910 23 8 0 2.074804 -1.523562 0.559393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411864 0.000000 3 C 2.390594 2.696733 0.000000 4 C 1.380056 2.390629 1.411877 0.000000 5 H 1.088257 2.174663 3.378898 2.146344 0.000000 6 H 2.146341 3.378913 2.174689 1.088256 2.479959 7 C 2.530584 1.517693 2.549184 2.924163 3.496390 8 H 3.397749 2.134900 3.310535 3.849809 4.295694 9 H 2.990223 2.138925 3.280197 3.479436 3.829652 10 C 2.924130 2.549160 1.517708 2.530603 4.010289 11 H 3.849724 3.310472 2.134860 3.397724 4.933526 12 H 3.479501 3.280230 2.138972 2.990303 4.511600 13 H 3.370206 3.779797 1.089060 2.157324 4.269174 14 H 2.157295 1.089061 3.779800 3.370223 2.485537 15 C 3.090777 2.899721 2.135961 2.754082 3.879698 16 H 3.411656 3.616691 2.424718 2.820366 4.036618 17 C 2.754217 2.136160 2.899592 3.090858 3.393649 18 H 2.820525 2.424742 3.616675 3.411855 3.110285 19 C 4.645783 3.755386 3.755059 4.645692 5.496229 20 H 5.644728 4.760374 4.760096 5.644654 6.430737 21 H 4.882756 3.865210 3.864790 4.882623 5.825107 22 O 3.910287 2.898657 3.818019 4.295440 4.592820 23 O 4.295489 3.818353 2.898491 3.910205 5.174317 6 7 8 9 10 6 H 0.000000 7 C 4.010326 0.000000 8 H 4.933605 1.094552 0.000000 9 H 4.511551 1.098888 1.749515 0.000000 10 C 3.496435 1.555536 2.211491 2.185176 0.000000 11 H 4.295684 2.211492 2.373880 2.916365 1.094547 12 H 3.829791 2.185188 2.916311 2.293405 1.098883 13 H 2.485603 3.528528 4.201756 4.217609 2.212156 14 H 4.269160 2.212151 2.474340 2.578145 3.528515 15 C 3.393396 3.122988 3.291503 4.194212 2.744899 16 H 3.109958 4.024291 4.325491 5.045226 3.470017 17 C 3.879722 2.744924 2.729144 3.784312 3.122832 18 H 4.036816 3.469892 3.516963 4.396522 4.024144 19 C 5.496029 3.378256 2.793437 4.384938 3.378025 20 H 6.430548 4.448725 3.772316 5.430518 4.448534 21 H 5.824864 3.067538 2.335138 3.922449 3.067210 22 O 5.174234 3.008329 2.456373 4.000841 3.551314 23 O 4.592566 3.551743 3.387261 4.611058 3.008458 11 12 13 14 15 11 H 0.000000 12 H 1.749491 0.000000 13 H 2.474279 2.578176 0.000000 14 H 4.201719 4.217639 4.858034 0.000000 15 C 2.729059 3.784249 2.565889 3.675929 0.000000 16 H 3.517106 4.396617 2.538678 4.406545 1.079124 17 C 3.291168 4.194096 3.675710 2.566212 1.425892 18 H 4.325173 5.045145 4.406501 2.538741 2.229833 19 C 2.792954 4.384632 4.190084 4.190662 2.276037 20 H 3.771918 5.430238 5.085078 5.085600 3.076571 21 H 2.334456 3.922008 4.315100 4.315829 2.955560 22 O 3.386585 4.610624 4.530617 3.066392 2.282538 23 O 2.456436 4.000873 3.065946 4.531088 1.394263 16 17 18 19 20 16 H 0.000000 17 C 2.229790 0.000000 18 H 2.670298 1.079120 0.000000 19 C 3.197678 2.276025 3.197661 0.000000 20 H 3.818951 3.076519 3.818881 1.097926 0.000000 21 H 3.946540 2.955593 3.946568 1.099000 1.798963 22 O 3.228279 1.394250 2.074953 1.422369 2.067842 23 O 2.074947 2.282515 3.228248 1.422368 2.067844 21 22 23 21 H 0.000000 22 O 2.076266 0.000000 23 O 2.076273 2.290480 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.090452 -0.689584 -0.698488 2 6 0 1.113086 -1.348359 0.078771 3 6 0 1.112681 1.348374 0.079734 4 6 0 2.090290 0.690473 -0.697983 5 1 0 2.661653 -1.239196 -1.444115 6 1 0 2.661269 1.240763 -1.443278 7 6 0 0.726398 -0.778317 1.431145 8 1 0 -0.248005 -1.187744 1.715668 9 1 0 1.437344 -1.147396 2.183402 10 6 0 0.726148 0.777219 1.431700 11 1 0 -0.248404 1.186136 1.716424 12 1 0 1.436890 1.146009 2.184285 13 1 0 1.013202 2.429040 -0.011463 14 1 0 1.013990 -2.428994 -0.013211 15 6 0 -0.652980 0.713201 -0.940720 16 1 0 -0.427513 1.335616 -1.792936 17 6 0 -0.652959 -0.712691 -0.941127 18 1 0 -0.427455 -1.334682 -1.793639 19 6 0 -2.380833 -0.000162 0.357734 20 1 0 -3.452230 -0.000202 0.117840 21 1 0 -2.240812 -0.000383 1.447778 22 8 0 -1.763258 -1.145234 -0.217196 23 8 0 -1.763445 1.145247 -0.216722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336621 1.0603601 0.9892442 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 657.7429589477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.86D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000001 0.011787 0.000005 Ang= 1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495372456 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0094 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 6 -0.004368849 -0.001228964 -0.002305693 2 6 0.023270056 -0.005556784 -0.007389876 3 6 0.023271344 0.005554911 -0.007401847 4 6 -0.004357891 0.001228454 -0.002304364 5 1 -0.001170610 0.000375971 0.001117064 6 1 -0.001173879 -0.000376935 0.001120778 7 6 -0.004005643 0.001543203 0.002366592 8 1 0.000316197 -0.000264392 0.000856612 9 1 -0.000192819 -0.000454395 -0.000006802 10 6 -0.003998189 -0.001546489 0.002360912 11 1 0.000317622 0.000264686 0.000860633 12 1 -0.000197101 0.000453987 -0.000009633 13 1 -0.001483998 -0.000337503 0.000866730 14 1 -0.001477040 0.000336265 0.000863363 15 6 -0.018859680 -0.012180970 0.009867773 16 1 0.004826663 0.001810202 -0.003483554 17 6 -0.018869951 0.012196874 0.009858877 18 1 0.004829084 -0.001813183 -0.003484384 19 6 -0.000337564 -0.000002091 -0.001597046 20 1 -0.000023259 -0.000000984 0.000119874 21 1 -0.000440570 0.000001081 -0.000429733 22 8 0.002062562 -0.000207457 -0.000927683 23 8 0.002063516 0.000204512 -0.000918594 ------------------------------------------------------------------- Cartesian Forces: Max 0.023271344 RMS 0.006211400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013085545 RMS 0.001788060 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03911 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01440 0.01594 Eigenvalues --- 0.01687 0.01856 0.02065 0.02136 0.02233 Eigenvalues --- 0.02572 0.02660 0.03098 0.03269 0.03676 Eigenvalues --- 0.03988 0.04141 0.04588 0.04648 0.04933 Eigenvalues --- 0.05180 0.05239 0.05742 0.05909 0.06424 Eigenvalues --- 0.06809 0.07155 0.08896 0.09272 0.11247 Eigenvalues --- 0.11859 0.12438 0.12606 0.15473 0.16300 Eigenvalues --- 0.18364 0.18739 0.23361 0.24257 0.26910 Eigenvalues --- 0.27581 0.29666 0.30144 0.30782 0.32273 Eigenvalues --- 0.32447 0.32887 0.34610 0.35303 0.35332 Eigenvalues --- 0.35474 0.35561 0.36565 0.38193 0.38366 Eigenvalues --- 0.41317 0.41739 0.43797 RFO step: Lambda=-5.01015334D-02 EMin=-3.91146391D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02105023 RMS(Int)= 0.00027902 Iteration 2 RMS(Cart)= 0.00026412 RMS(Int)= 0.00015275 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66804 0.00431 0.00000 0.03294 0.03292 2.70096 R2 2.60793 -0.00112 0.00000 -0.02955 -0.02959 2.57834 R3 2.05651 0.00000 0.00000 -0.00012 -0.00012 2.05639 R4 2.86802 0.00091 0.00000 0.00419 0.00423 2.87225 R5 2.05803 0.00013 0.00000 0.00021 0.00021 2.05824 R6 4.03676 -0.01309 0.00000 -0.19578 -0.19579 3.84096 R7 2.66806 0.00430 0.00000 0.03294 0.03292 2.70098 R8 2.86805 0.00091 0.00000 0.00419 0.00423 2.87228 R9 2.05803 0.00013 0.00000 0.00021 0.00021 2.05824 R10 4.03638 -0.01308 0.00000 -0.19579 -0.19580 3.84059 R11 2.05651 0.00000 0.00000 -0.00012 -0.00012 2.05639 R12 2.06840 -0.00022 0.00000 -0.00153 -0.00151 2.06689 R13 2.07660 -0.00003 0.00000 -0.00008 -0.00008 2.07652 R14 2.93954 0.00018 0.00000 -0.00298 -0.00299 2.93655 R15 4.41277 -0.00094 0.00000 -0.01557 -0.01553 4.39724 R16 2.06839 -0.00021 0.00000 -0.00153 -0.00151 2.06689 R17 2.07659 -0.00003 0.00000 -0.00008 -0.00008 2.07651 R18 4.41148 -0.00094 0.00000 -0.01555 -0.01551 4.39597 R19 2.03925 0.00081 0.00000 0.00341 0.00341 2.04266 R20 2.69455 0.00588 0.00000 0.04814 0.04838 2.74293 R21 2.63477 0.00095 0.00000 0.00353 0.00356 2.63834 R22 2.03924 0.00081 0.00000 0.00341 0.00341 2.04265 R23 2.63475 0.00095 0.00000 0.00353 0.00356 2.63831 R24 2.07478 -0.00005 0.00000 -0.00025 -0.00025 2.07453 R25 2.07681 0.00034 0.00000 0.00101 0.00097 2.07778 R26 2.68789 0.00042 0.00000 -0.00187 -0.00207 2.68582 R27 2.68789 0.00041 0.00000 -0.00187 -0.00208 2.68581 A1 2.05592 -0.00058 0.00000 -0.00683 -0.00697 2.04895 A2 2.10005 0.00025 0.00000 0.00127 0.00133 2.10138 A3 2.10059 0.00036 0.00000 0.00568 0.00575 2.10634 A4 2.08481 -0.00066 0.00000 -0.00853 -0.00888 2.07593 A5 2.07086 -0.00038 0.00000 -0.00615 -0.00634 2.06453 A6 1.74226 0.00029 0.00000 0.00544 0.00553 1.74779 A7 2.00950 -0.00021 0.00000 -0.00424 -0.00452 2.00498 A8 1.67401 0.00166 0.00000 0.02391 0.02394 1.69795 A9 1.75150 0.00052 0.00000 0.00823 0.00828 1.75978 A10 2.08480 -0.00066 0.00000 -0.00853 -0.00888 2.07592 A11 2.07089 -0.00038 0.00000 -0.00615 -0.00634 2.06455 A12 1.74228 0.00029 0.00000 0.00543 0.00553 1.74781 A13 2.00949 -0.00021 0.00000 -0.00424 -0.00453 2.00496 A14 1.67412 0.00165 0.00000 0.02390 0.02394 1.69805 A15 1.75134 0.00053 0.00000 0.00826 0.00831 1.75965 A16 2.05585 -0.00058 0.00000 -0.00683 -0.00696 2.04889 A17 2.10058 0.00036 0.00000 0.00569 0.00575 2.10634 A18 2.10007 0.00025 0.00000 0.00127 0.00133 2.10141 A19 1.89437 -0.00087 0.00000 -0.01127 -0.01115 1.88321 A20 1.89548 0.00063 0.00000 0.01005 0.01010 1.90558 A21 1.95622 -0.00013 0.00000 -0.00588 -0.00608 1.95014 A22 1.84665 0.00014 0.00000 0.00136 0.00134 1.84799 A23 1.95392 0.00014 0.00000 0.00319 0.00313 1.95705 A24 1.91317 0.00013 0.00000 0.00320 0.00326 1.91643 A25 2.14088 -0.00051 0.00000 -0.00867 -0.00857 2.13230 A26 1.95624 -0.00013 0.00000 -0.00588 -0.00608 1.95016 A27 1.89430 -0.00087 0.00000 -0.01127 -0.01115 1.88315 A28 1.89553 0.00063 0.00000 0.01004 0.01009 1.90561 A29 1.95393 0.00014 0.00000 0.00319 0.00312 1.95706 A30 1.91319 0.00013 0.00000 0.00319 0.00326 1.91645 A31 1.84663 0.00014 0.00000 0.00137 0.00134 1.84797 A32 2.14134 -0.00051 0.00000 -0.00868 -0.00858 2.13276 A33 1.60386 0.00218 0.00000 0.03313 0.03338 1.63724 A34 1.87286 0.00027 0.00000 0.00484 0.00490 1.87777 A35 1.89457 0.00107 0.00000 0.01586 0.01582 1.91039 A36 2.18529 -0.00110 0.00000 -0.01929 -0.01984 2.16545 A37 1.97987 -0.00034 0.00000 -0.00798 -0.00893 1.97094 A38 1.88603 -0.00100 0.00000 -0.01068 -0.01079 1.87524 A39 1.87282 0.00027 0.00000 0.00483 0.00489 1.87770 A40 1.60370 0.00218 0.00000 0.03315 0.03340 1.63710 A41 1.89457 0.00107 0.00000 0.01587 0.01583 1.91040 A42 2.18538 -0.00110 0.00000 -0.01929 -0.01984 2.16554 A43 1.88607 -0.00101 0.00000 -0.01069 -0.01079 1.87528 A44 1.97990 -0.00034 0.00000 -0.00797 -0.00893 1.97097 A45 1.91883 0.00003 0.00000 -0.00101 -0.00100 1.91782 A46 1.91277 -0.00027 0.00000 -0.00255 -0.00253 1.91024 A47 1.91278 -0.00027 0.00000 -0.00255 -0.00252 1.91025 A48 1.92350 0.00002 0.00000 0.00310 0.00310 1.92659 A49 1.92351 0.00001 0.00000 0.00310 0.00309 1.92660 A50 1.87191 0.00048 0.00000 -0.00012 -0.00018 1.87173 A51 1.06658 0.00040 0.00000 0.00630 0.00625 1.07283 A52 1.79530 -0.00094 0.00000 -0.01589 -0.01588 1.77941 A53 1.79546 -0.00094 0.00000 -0.01589 -0.01589 1.77957 A54 1.88166 0.00073 0.00000 0.01000 0.01012 1.89179 A55 1.88167 0.00072 0.00000 0.01000 0.01012 1.89179 D1 -0.66697 -0.00221 0.00000 -0.03563 -0.03556 -0.70252 D2 3.00151 0.00041 0.00000 0.00460 0.00457 3.00608 D3 1.12344 -0.00026 0.00000 -0.00646 -0.00650 1.11694 D4 2.71961 -0.00242 0.00000 -0.03695 -0.03688 2.68272 D5 0.10489 0.00020 0.00000 0.00327 0.00325 0.10814 D6 -1.77317 -0.00047 0.00000 -0.00778 -0.00782 -1.78099 D7 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D8 -2.89641 -0.00020 0.00000 -0.00069 -0.00069 -2.89710 D9 2.89647 0.00019 0.00000 0.00068 0.00067 2.89714 D10 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D11 2.79886 0.00170 0.00000 0.02598 0.02595 2.82481 D12 -1.48450 0.00174 0.00000 0.02694 0.02689 -1.45761 D13 0.63179 0.00224 0.00000 0.03401 0.03393 0.66572 D14 -0.85187 -0.00088 0.00000 -0.01339 -0.01333 -0.86520 D15 1.14796 -0.00084 0.00000 -0.01243 -0.01239 1.13556 D16 -3.01894 -0.00034 0.00000 -0.00536 -0.00535 -3.02429 D17 0.96973 0.00051 0.00000 0.00715 0.00723 0.97696 D18 2.96956 0.00055 0.00000 0.00811 0.00816 2.97772 D19 -1.19734 0.00105 0.00000 0.01518 0.01520 -1.18214 D20 -0.98872 -0.00040 0.00000 -0.00306 -0.00311 -0.99182 D21 1.24388 -0.00060 0.00000 -0.00867 -0.00872 1.23516 D22 -3.02306 0.00009 0.00000 -0.00126 -0.00130 -3.02436 D23 1.12846 -0.00058 0.00000 -0.00434 -0.00443 1.12404 D24 -2.92213 -0.00078 0.00000 -0.00996 -0.01004 -2.93217 D25 -0.90588 -0.00009 0.00000 -0.00255 -0.00262 -0.90850 D26 -3.11376 -0.00026 0.00000 -0.00086 -0.00083 -3.11460 D27 -0.88117 -0.00046 0.00000 -0.00648 -0.00644 -0.88761 D28 1.13508 0.00023 0.00000 0.00093 0.00097 1.13605 D29 0.66704 0.00221 0.00000 0.03563 0.03556 0.70260 D30 -2.71972 0.00242 0.00000 0.03697 0.03689 -2.68282 D31 -3.00141 -0.00042 0.00000 -0.00462 -0.00459 -3.00601 D32 -0.10499 -0.00021 0.00000 -0.00328 -0.00326 -0.10825 D33 -1.12351 0.00026 0.00000 0.00647 0.00651 -1.11700 D34 1.77291 0.00047 0.00000 0.00781 0.00785 1.78076 D35 -0.63180 -0.00224 0.00000 -0.03400 -0.03392 -0.66572 D36 -2.79884 -0.00170 0.00000 -0.02598 -0.02595 -2.82479 D37 1.48456 -0.00174 0.00000 -0.02694 -0.02689 1.45767 D38 3.01891 0.00034 0.00000 0.00539 0.00538 3.02429 D39 0.85187 0.00088 0.00000 0.01341 0.01335 0.86522 D40 -1.14792 0.00084 0.00000 0.01245 0.01241 -1.13551 D41 1.19743 -0.00105 0.00000 -0.01518 -0.01520 1.18223 D42 -0.96960 -0.00051 0.00000 -0.00716 -0.00724 -0.97684 D43 -2.96939 -0.00055 0.00000 -0.00812 -0.00818 -2.97757 D44 -1.24354 0.00060 0.00000 0.00866 0.00870 -1.23483 D45 0.98905 0.00040 0.00000 0.00304 0.00309 0.99214 D46 3.02337 -0.00009 0.00000 0.00125 0.00129 3.02466 D47 2.92244 0.00078 0.00000 0.00995 0.01002 2.93247 D48 -1.12816 0.00058 0.00000 0.00433 0.00441 -1.12375 D49 0.90617 0.00009 0.00000 0.00254 0.00261 0.90878 D50 0.88150 0.00046 0.00000 0.00647 0.00644 0.88793 D51 3.11409 0.00026 0.00000 0.00085 0.00082 3.11491 D52 -1.13478 -0.00023 0.00000 -0.00093 -0.00098 -1.13575 D53 -1.74023 0.00104 0.00000 0.01791 0.01798 -1.72226 D54 2.51141 0.00066 0.00000 0.01099 0.01098 2.52239 D55 0.42820 0.00034 0.00000 0.00451 0.00444 0.43264 D56 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D57 2.13340 -0.00113 0.00000 -0.01666 -0.01663 2.11677 D58 -2.10617 -0.00079 0.00000 -0.01101 -0.01097 -2.11715 D59 -2.13351 0.00113 0.00000 0.01666 0.01664 -2.11688 D60 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D61 2.04352 0.00034 0.00000 0.00566 0.00567 2.04918 D62 2.10605 0.00079 0.00000 0.01101 0.01098 2.11703 D63 -2.04371 -0.00034 0.00000 -0.00565 -0.00565 -2.04937 D64 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 D65 -0.46370 -0.00041 0.00000 -0.00523 -0.00517 -0.46887 D66 1.24250 -0.00093 0.00000 -0.01422 -0.01419 1.22832 D67 1.74008 -0.00104 0.00000 -0.01790 -0.01797 1.72211 D68 -0.42833 -0.00034 0.00000 -0.00451 -0.00445 -0.43278 D69 -2.51155 -0.00066 0.00000 -0.01099 -0.01098 -2.52253 D70 0.46378 0.00041 0.00000 0.00523 0.00517 0.46895 D71 -1.24215 0.00093 0.00000 0.01420 0.01418 -1.22797 D72 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D73 -1.83613 -0.00255 0.00000 -0.03802 -0.03774 -1.87387 D74 2.03976 0.00087 0.00000 0.01561 0.01549 2.05526 D75 1.83599 0.00254 0.00000 0.03801 0.03773 1.87373 D76 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D77 -2.40726 0.00342 0.00000 0.05363 0.05323 -2.35403 D78 -2.04011 -0.00087 0.00000 -0.01561 -0.01549 -2.05560 D79 2.40712 -0.00342 0.00000 -0.05364 -0.05324 2.35388 D80 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D81 -1.91904 -0.00011 0.00000 -0.00387 -0.00380 -1.92284 D82 2.60881 -0.00305 0.00000 -0.04721 -0.04711 2.56170 D83 0.10680 0.00023 0.00000 0.00451 0.00448 0.11129 D84 1.91928 0.00010 0.00000 0.00385 0.00378 1.92307 D85 -0.10652 -0.00024 0.00000 -0.00451 -0.00449 -0.11100 D86 -2.60874 0.00305 0.00000 0.04722 0.04712 -2.56162 D87 2.59285 -0.00007 0.00000 -0.00103 -0.00108 2.59177 D88 -2.59320 0.00008 0.00000 0.00105 0.00110 -2.59210 D89 0.48259 0.00023 0.00000 0.00080 0.00072 0.48331 D90 1.57972 0.00038 0.00000 0.00288 0.00290 1.58262 D91 -1.58006 -0.00038 0.00000 -0.00287 -0.00289 -1.58294 D92 -0.48293 -0.00023 0.00000 -0.00079 -0.00071 -0.48363 D93 2.24664 0.00030 0.00000 0.00336 0.00336 2.24999 D94 -1.92267 0.00018 0.00000 0.00244 0.00245 -1.92021 D95 0.17145 0.00049 0.00000 0.00789 0.00786 0.17931 D96 -2.24675 -0.00030 0.00000 -0.00336 -0.00335 -2.25010 D97 1.92255 -0.00018 0.00000 -0.00244 -0.00245 1.92010 D98 -0.17156 -0.00049 0.00000 -0.00789 -0.00786 -0.17942 Item Value Threshold Converged? Maximum Force 0.013086 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.097109 0.001800 NO RMS Displacement 0.021025 0.001200 NO Predicted change in Energy=-1.040286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747500 0.303392 -0.034759 2 6 0 -0.765989 0.961481 0.769239 3 6 0 -0.765585 -1.718197 0.770205 4 6 0 -1.747341 -1.061007 -0.034252 5 1 0 -2.306441 0.858359 -0.785600 6 1 0 -2.306068 -1.616661 -0.784741 7 6 0 -0.444148 0.399180 2.144166 8 1 0 0.518744 0.811492 2.459023 9 1 0 -1.181979 0.771605 2.868299 10 6 0 -0.443895 -1.154774 2.144724 11 1 0 0.519154 -1.566547 2.459793 12 1 0 -1.181528 -1.526934 2.869188 13 1 0 -0.666976 -2.799441 0.683698 14 1 0 -0.667746 2.042694 0.681922 15 6 0 0.931782 -1.104320 -0.163900 16 1 0 0.753987 -1.710144 -1.041267 17 6 0 0.931757 0.347174 -0.164328 18 1 0 0.753930 0.952550 -1.041994 19 6 0 2.653585 -0.378140 1.151172 20 1 0 3.726548 -0.378096 0.918994 21 1 0 2.506775 -0.377913 2.240839 22 8 0 2.043412 0.765966 0.569171 23 8 0 2.043604 -1.522597 0.569669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429286 0.000000 3 C 2.387246 2.679678 0.000000 4 C 1.364399 2.387280 1.429298 0.000000 5 H 1.088194 2.191153 3.381333 2.135669 0.000000 6 H 2.135668 3.381349 2.191177 1.088193 2.475021 7 C 2.540791 1.519931 2.544480 2.928474 3.501787 8 H 3.407782 2.128005 3.301656 3.854582 4.302493 9 H 2.994459 2.148291 3.282453 3.478922 3.823993 10 C 2.928443 2.544453 1.519945 2.540806 4.013550 11 H 3.854501 3.301589 2.127970 3.407759 4.939305 12 H 3.478984 3.282479 2.148330 2.994528 4.506943 13 H 3.363226 3.763198 1.089173 2.169054 4.269214 14 H 2.169025 1.089173 3.763199 3.363240 2.498318 15 C 3.029337 2.832086 2.032351 2.682607 3.837279 16 H 3.365237 3.567330 2.364444 2.773463 4.003598 17 C 2.682745 2.032551 2.831975 3.029432 3.336648 18 H 2.773640 2.364487 3.567335 3.365458 3.072537 19 C 4.608739 3.692418 3.692102 4.608653 5.466433 20 H 5.598149 4.690393 4.690124 5.598080 6.389947 21 H 4.872513 3.830218 3.829812 4.872387 5.818484 22 O 3.866487 2.823294 3.755255 4.251088 4.556881 23 O 4.251123 3.755568 2.823122 3.866400 5.140876 6 7 8 9 10 6 H 0.000000 7 C 4.013585 0.000000 8 H 4.939382 1.093753 0.000000 9 H 4.506895 1.098846 1.749730 0.000000 10 C 3.501828 1.553954 2.211709 2.186153 0.000000 11 H 4.302487 2.211709 2.378039 2.920220 1.093749 12 H 3.824114 2.186162 2.920170 2.298539 1.098842 13 H 2.498381 3.523323 4.194824 4.217829 2.211175 14 H 4.269202 2.211174 2.466112 2.580765 3.523308 15 C 3.336407 3.079101 3.274242 4.145034 2.687894 16 H 3.072211 4.003968 4.320419 5.019138 3.448752 17 C 3.837327 2.687930 2.695950 3.720867 3.078959 18 H 4.003825 3.448655 3.511742 4.367021 4.003844 19 C 5.466248 3.344580 2.771867 4.356833 3.344352 20 H 6.389774 4.415870 3.751908 5.405112 4.415680 21 H 5.818255 3.053059 2.326920 3.914333 3.052737 22 O 5.140814 2.967001 2.428626 3.960955 3.515437 23 O 4.556636 3.515847 3.367912 4.577275 2.967110 11 12 13 14 15 11 H 0.000000 12 H 1.749712 0.000000 13 H 2.466058 2.580776 0.000000 14 H 4.194780 4.217861 4.842136 0.000000 15 C 2.695863 3.720794 2.479493 3.630096 0.000000 16 H 3.511864 4.367086 2.486204 4.367436 1.080929 17 C 3.273925 4.144934 3.629916 2.479786 1.451494 18 H 4.320125 5.019082 4.367428 2.486255 2.243522 19 C 2.771390 4.356535 4.136105 4.136650 2.285030 20 H 3.751514 5.404840 5.022084 5.022574 3.083955 21 H 2.326248 3.913904 4.284995 4.285691 2.964969 22 O 3.367258 4.576866 4.480117 2.998854 2.295884 23 O 2.428672 3.960970 2.998430 4.480549 1.396148 16 17 18 19 20 16 H 0.000000 17 C 2.243475 0.000000 18 H 2.662694 1.080925 0.000000 19 C 3.192100 2.285020 3.192084 0.000000 20 H 3.801722 3.083903 3.801651 1.097795 0.000000 21 H 3.952129 2.965007 3.952163 1.099512 1.798644 22 O 3.222926 1.396132 2.072059 1.421272 2.064994 23 O 2.072053 2.295866 3.222898 1.421269 2.064996 21 22 23 21 H 0.000000 22 O 2.077893 0.000000 23 O 2.077892 2.288563 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.079617 -0.681782 -0.682893 2 6 0 1.065774 -1.339835 0.079961 3 6 0 1.065385 1.339843 0.080854 4 6 0 2.079464 0.682616 -0.682422 5 1 0 2.669033 -1.236777 -1.410036 6 1 0 2.668676 1.238244 -1.409245 7 6 0 0.687522 -0.777498 1.440436 8 1 0 -0.287543 -1.189783 1.715328 9 1 0 1.394857 -1.149921 2.194386 10 6 0 0.687277 0.776457 1.440950 11 1 0 -0.287936 1.188256 1.716030 12 1 0 1.394417 1.148618 2.195207 13 1 0 0.970449 2.421088 -0.009669 14 1 0 0.971193 -2.421048 -0.011310 15 6 0 -0.592032 0.725979 -0.922436 16 1 0 -0.378197 1.331781 -1.791738 17 6 0 -0.592019 -0.725515 -0.922833 18 1 0 -0.378165 -1.330913 -1.792406 19 6 0 -2.366614 -0.000138 0.320532 20 1 0 -3.429090 -0.000166 0.044307 21 1 0 -2.264862 -0.000344 1.415327 22 8 0 -1.732984 -1.144269 -0.235788 23 8 0 -1.733150 1.144294 -0.235347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448098 1.0883368 1.0127602 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 661.8493015633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.48D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000010 0.007239 0.000004 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505848362 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0095 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 6 -0.005887695 0.000721744 -0.003095720 2 6 0.036653670 -0.009849268 -0.012386999 3 6 0.036654295 0.009846558 -0.012402828 4 6 -0.005878322 -0.000723098 -0.003094003 5 1 -0.001925911 0.000683026 0.001913821 6 1 -0.001928905 -0.000683382 0.001917367 7 6 -0.006678865 0.002568503 0.003726702 8 1 0.000568106 -0.000479264 0.001395208 9 1 -0.000263399 -0.000658338 -0.000107849 10 6 -0.006671365 -0.002570797 0.003723869 11 1 0.000568525 0.000479812 0.001398758 12 1 -0.000266710 0.000657800 -0.000110527 13 1 -0.002748789 -0.000611185 0.001479935 14 1 -0.002741643 0.000610017 0.001476563 15 6 -0.029966060 -0.017673345 0.015375045 16 1 0.007629888 0.003236380 -0.005286890 17 6 -0.029978738 0.017688690 0.015361448 18 1 0.007633085 -0.003240621 -0.005287477 19 6 -0.000772507 -0.000001918 -0.002775532 20 1 0.000007575 -0.000000873 0.000236017 21 1 -0.000658349 0.000001686 -0.000742880 22 8 0.003325885 -0.000166282 -0.001359605 23 8 0.003326226 0.000164155 -0.001354424 ------------------------------------------------------------------- Cartesian Forces: Max 0.036654295 RMS 0.009759830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020705139 RMS 0.002788513 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.05D-02 DEPred=-1.04D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0321D+00 Trust test= 1.01D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03914 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01273 0.01367 0.01439 0.01594 Eigenvalues --- 0.01685 0.01854 0.02063 0.02134 0.02230 Eigenvalues --- 0.02568 0.02658 0.03097 0.03265 0.03675 Eigenvalues --- 0.03985 0.04135 0.04578 0.04644 0.04929 Eigenvalues --- 0.05170 0.05230 0.05740 0.05905 0.06421 Eigenvalues --- 0.06802 0.07149 0.08891 0.09258 0.11238 Eigenvalues --- 0.11856 0.12429 0.12591 0.15462 0.16285 Eigenvalues --- 0.18357 0.18730 0.23353 0.24241 0.26907 Eigenvalues --- 0.27571 0.29660 0.30111 0.30775 0.32260 Eigenvalues --- 0.32447 0.32886 0.34580 0.35302 0.35331 Eigenvalues --- 0.35472 0.35560 0.36557 0.38193 0.38363 Eigenvalues --- 0.41293 0.41711 0.43826 RFO step: Lambda=-6.14349416D-02 EMin=-3.91436866D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.02134738 RMS(Int)= 0.01291459 Iteration 2 RMS(Cart)= 0.01750049 RMS(Int)= 0.00044860 Iteration 3 RMS(Cart)= 0.00006024 RMS(Int)= 0.00044469 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70096 0.00533 0.00000 0.05639 0.05632 2.75728 R2 2.57834 -0.00011 0.00000 -0.03780 -0.03796 2.54038 R3 2.05639 0.00002 0.00000 -0.00029 -0.00029 2.05610 R4 2.87225 0.00144 0.00000 0.00987 0.00999 2.88225 R5 2.05824 0.00024 0.00000 0.00109 0.00109 2.05933 R6 3.84096 -0.02071 0.00000 -0.32832 -0.32833 3.51263 R7 2.70098 0.00533 0.00000 0.05639 0.05632 2.75731 R8 2.87228 0.00144 0.00000 0.00987 0.00999 2.88227 R9 2.05824 0.00024 0.00000 0.00110 0.00110 2.05933 R10 3.84059 -0.02070 0.00000 -0.32831 -0.32832 3.51227 R11 2.05639 0.00002 0.00000 -0.00029 -0.00029 2.05610 R12 2.06689 -0.00030 0.00000 -0.00293 -0.00282 2.06408 R13 2.07652 -0.00012 0.00000 -0.00079 -0.00079 2.07573 R14 2.93655 0.00033 0.00000 -0.00475 -0.00479 2.93176 R15 4.39724 -0.00153 0.00000 -0.02600 -0.02588 4.37136 R16 2.06689 -0.00030 0.00000 -0.00293 -0.00281 2.06407 R17 2.07651 -0.00012 0.00000 -0.00079 -0.00079 2.07572 R18 4.39597 -0.00153 0.00000 -0.02598 -0.02585 4.37012 R19 2.04266 0.00122 0.00000 0.00777 0.00777 2.05043 R20 2.74293 0.00797 0.00000 0.08431 0.08507 2.82799 R21 2.63834 0.00172 0.00000 0.01047 0.01049 2.64883 R22 2.04265 0.00122 0.00000 0.00777 0.00777 2.05042 R23 2.63831 0.00172 0.00000 0.01046 0.01049 2.64879 R24 2.07453 -0.00004 0.00000 -0.00043 -0.00043 2.07410 R25 2.07778 0.00055 0.00000 0.00306 0.00288 2.08066 R26 2.68582 0.00042 0.00000 -0.00267 -0.00326 2.68255 R27 2.68581 0.00042 0.00000 -0.00268 -0.00327 2.68254 A1 2.04895 -0.00103 0.00000 -0.01296 -0.01338 2.03557 A2 2.10138 0.00040 0.00000 0.00417 0.00437 2.10575 A3 2.10634 0.00069 0.00000 0.00957 0.00978 2.11611 A4 2.07593 -0.00107 0.00000 -0.01621 -0.01721 2.05872 A5 2.06453 -0.00079 0.00000 -0.01233 -0.01295 2.05158 A6 1.74779 0.00044 0.00000 0.00792 0.00823 1.75601 A7 2.00498 -0.00038 0.00000 -0.00818 -0.00921 1.99576 A8 1.69795 0.00264 0.00000 0.04229 0.04238 1.74033 A9 1.75978 0.00108 0.00000 0.01765 0.01783 1.77761 A10 2.07592 -0.00107 0.00000 -0.01621 -0.01721 2.05871 A11 2.06455 -0.00079 0.00000 -0.01233 -0.01295 2.05160 A12 1.74781 0.00044 0.00000 0.00792 0.00822 1.75603 A13 2.00496 -0.00039 0.00000 -0.00819 -0.00922 1.99574 A14 1.69805 0.00264 0.00000 0.04228 0.04237 1.74042 A15 1.75965 0.00108 0.00000 0.01769 0.01786 1.77752 A16 2.04889 -0.00103 0.00000 -0.01297 -0.01338 2.03551 A17 2.10634 0.00069 0.00000 0.00957 0.00978 2.11611 A18 2.10141 0.00040 0.00000 0.00417 0.00437 2.10577 A19 1.88321 -0.00135 0.00000 -0.01998 -0.01957 1.86364 A20 1.90558 0.00099 0.00000 0.01674 0.01689 1.92246 A21 1.95014 -0.00029 0.00000 -0.00950 -0.01016 1.93998 A22 1.84799 0.00021 0.00000 0.00271 0.00261 1.85059 A23 1.95705 0.00018 0.00000 0.00499 0.00478 1.96183 A24 1.91643 0.00031 0.00000 0.00587 0.00610 1.92254 A25 2.13230 -0.00076 0.00000 -0.01444 -0.01410 2.11821 A26 1.95016 -0.00029 0.00000 -0.00949 -0.01015 1.94001 A27 1.88315 -0.00135 0.00000 -0.01998 -0.01957 1.86359 A28 1.90561 0.00098 0.00000 0.01673 0.01687 1.92249 A29 1.95706 0.00018 0.00000 0.00498 0.00477 1.96183 A30 1.91645 0.00031 0.00000 0.00587 0.00610 1.92255 A31 1.84797 0.00021 0.00000 0.00272 0.00261 1.85058 A32 2.13276 -0.00077 0.00000 -0.01445 -0.01411 2.11865 A33 1.63724 0.00351 0.00000 0.05680 0.05751 1.69476 A34 1.87777 0.00060 0.00000 0.00902 0.00920 1.88697 A35 1.91039 0.00150 0.00000 0.02410 0.02393 1.93432 A36 2.16545 -0.00198 0.00000 -0.03503 -0.03654 2.12891 A37 1.97094 -0.00079 0.00000 -0.01496 -0.01757 1.95336 A38 1.87524 -0.00146 0.00000 -0.01825 -0.01850 1.85674 A39 1.87770 0.00060 0.00000 0.00901 0.00919 1.88690 A40 1.63710 0.00351 0.00000 0.05682 0.05753 1.69463 A41 1.91040 0.00150 0.00000 0.02411 0.02394 1.93433 A42 2.16554 -0.00198 0.00000 -0.03503 -0.03654 2.12900 A43 1.87528 -0.00146 0.00000 -0.01826 -0.01851 1.85677 A44 1.97097 -0.00079 0.00000 -0.01495 -0.01757 1.95341 A45 1.91782 -0.00002 0.00000 -0.00206 -0.00199 1.91583 A46 1.91024 -0.00039 0.00000 -0.00463 -0.00455 1.90569 A47 1.91025 -0.00039 0.00000 -0.00463 -0.00455 1.90570 A48 1.92659 0.00009 0.00000 0.00469 0.00461 1.93120 A49 1.92660 0.00009 0.00000 0.00468 0.00460 1.93120 A50 1.87173 0.00062 0.00000 0.00188 0.00177 1.87350 A51 1.07283 0.00063 0.00000 0.01024 0.01007 1.08290 A52 1.77941 -0.00151 0.00000 -0.02549 -0.02548 1.75393 A53 1.77957 -0.00151 0.00000 -0.02550 -0.02549 1.75408 A54 1.89179 0.00108 0.00000 0.01606 0.01634 1.90813 A55 1.89179 0.00108 0.00000 0.01605 0.01634 1.90812 D1 -0.70252 -0.00362 0.00000 -0.06018 -0.05995 -0.76247 D2 3.00608 0.00072 0.00000 0.01118 0.01108 3.01715 D3 1.11694 -0.00055 0.00000 -0.01033 -0.01045 1.10649 D4 2.68272 -0.00397 0.00000 -0.06496 -0.06472 2.61801 D5 0.10814 0.00037 0.00000 0.00640 0.00631 0.11445 D6 -1.78099 -0.00091 0.00000 -0.01511 -0.01522 -1.79621 D7 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 D8 -2.89710 -0.00031 0.00000 -0.00400 -0.00399 -2.90109 D9 2.89714 0.00031 0.00000 0.00398 0.00397 2.90112 D10 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D11 2.82481 0.00278 0.00000 0.04432 0.04422 2.86903 D12 -1.45761 0.00281 0.00000 0.04552 0.04535 -1.41226 D13 0.66572 0.00369 0.00000 0.05813 0.05789 0.72361 D14 -0.86520 -0.00153 0.00000 -0.02588 -0.02567 -0.89087 D15 1.13556 -0.00150 0.00000 -0.02468 -0.02453 1.11103 D16 -3.02429 -0.00063 0.00000 -0.01207 -0.01199 -3.03628 D17 0.97696 0.00095 0.00000 0.01383 0.01410 0.99106 D18 2.97772 0.00099 0.00000 0.01503 0.01524 2.99296 D19 -1.18214 0.00186 0.00000 0.02764 0.02778 -1.15436 D20 -0.99182 -0.00070 0.00000 -0.00695 -0.00713 -0.99895 D21 1.23516 -0.00110 0.00000 -0.01686 -0.01696 1.21820 D22 -3.02436 -0.00009 0.00000 -0.00305 -0.00319 -3.02755 D23 1.12404 -0.00095 0.00000 -0.00977 -0.01006 1.11398 D24 -2.93217 -0.00135 0.00000 -0.01968 -0.01989 -2.95206 D25 -0.90850 -0.00034 0.00000 -0.00587 -0.00612 -0.91462 D26 -3.11460 -0.00035 0.00000 -0.00220 -0.00209 -3.11669 D27 -0.88761 -0.00075 0.00000 -0.01212 -0.01192 -0.89953 D28 1.13605 0.00026 0.00000 0.00169 0.00185 1.13790 D29 0.70260 0.00362 0.00000 0.06018 0.05995 0.76255 D30 -2.68282 0.00397 0.00000 0.06497 0.06473 -2.61810 D31 -3.00601 -0.00072 0.00000 -0.01120 -0.01110 -3.01711 D32 -0.10825 -0.00037 0.00000 -0.00642 -0.00632 -0.11457 D33 -1.11700 0.00056 0.00000 0.01034 0.01046 -1.10654 D34 1.78076 0.00091 0.00000 0.01513 0.01524 1.79600 D35 -0.66572 -0.00368 0.00000 -0.05812 -0.05788 -0.72360 D36 -2.82479 -0.00278 0.00000 -0.04431 -0.04421 -2.86900 D37 1.45767 -0.00281 0.00000 -0.04552 -0.04535 1.41232 D38 3.02429 0.00063 0.00000 0.01210 0.01202 3.03631 D39 0.86522 0.00153 0.00000 0.02591 0.02569 0.89091 D40 -1.13551 0.00150 0.00000 0.02470 0.02455 -1.11096 D41 1.18223 -0.00186 0.00000 -0.02765 -0.02778 1.15445 D42 -0.97684 -0.00096 0.00000 -0.01384 -0.01411 -0.99095 D43 -2.97757 -0.00099 0.00000 -0.01504 -0.01525 -2.99282 D44 -1.23483 0.00109 0.00000 0.01684 0.01693 -1.21790 D45 0.99214 0.00069 0.00000 0.00693 0.00710 0.99924 D46 3.02466 0.00009 0.00000 0.00304 0.00317 3.02784 D47 2.93247 0.00135 0.00000 0.01966 0.01987 2.95234 D48 -1.12375 0.00095 0.00000 0.00975 0.01004 -1.11371 D49 0.90878 0.00034 0.00000 0.00586 0.00611 0.91489 D50 0.88793 0.00075 0.00000 0.01210 0.01190 0.89984 D51 3.11491 0.00035 0.00000 0.00219 0.00207 3.11698 D52 -1.13575 -0.00025 0.00000 -0.00170 -0.00185 -1.13761 D53 -1.72226 0.00173 0.00000 0.03116 0.03137 -1.69089 D54 2.52239 0.00114 0.00000 0.02007 0.02002 2.54241 D55 0.43264 0.00053 0.00000 0.00843 0.00820 0.44084 D56 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D57 2.11677 -0.00183 0.00000 -0.02912 -0.02900 2.08777 D58 -2.11715 -0.00126 0.00000 -0.01889 -0.01877 -2.13591 D59 -2.11688 0.00183 0.00000 0.02912 0.02900 -2.08788 D60 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D61 2.04918 0.00057 0.00000 0.01024 0.01024 2.05942 D62 2.11703 0.00126 0.00000 0.01889 0.01877 2.13580 D63 -2.04937 -0.00057 0.00000 -0.01022 -0.01023 -2.05959 D64 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D65 -0.46887 -0.00064 0.00000 -0.00976 -0.00954 -0.47841 D66 1.22832 -0.00150 0.00000 -0.02426 -0.02414 1.20417 D67 1.72211 -0.00173 0.00000 -0.03116 -0.03136 1.69075 D68 -0.43278 -0.00054 0.00000 -0.00843 -0.00820 -0.44098 D69 -2.52253 -0.00114 0.00000 -0.02007 -0.02002 -2.54255 D70 0.46895 0.00064 0.00000 0.00976 0.00954 0.47849 D71 -1.22797 0.00150 0.00000 0.02424 0.02412 -1.20385 D72 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D73 -1.87387 -0.00406 0.00000 -0.06346 -0.06262 -1.93649 D74 2.05526 0.00131 0.00000 0.02339 0.02302 2.07828 D75 1.87373 0.00406 0.00000 0.06345 0.06261 1.93633 D76 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D77 -2.35403 0.00536 0.00000 0.08683 0.08562 -2.26841 D78 -2.05560 -0.00131 0.00000 -0.02339 -0.02302 -2.07862 D79 2.35388 -0.00536 0.00000 -0.08685 -0.08564 2.26824 D80 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D81 -1.92284 -0.00030 0.00000 -0.00608 -0.00593 -1.92877 D82 2.56170 -0.00486 0.00000 -0.07863 -0.07825 2.48345 D83 0.11129 0.00039 0.00000 0.00725 0.00715 0.11844 D84 1.92307 0.00030 0.00000 0.00608 0.00593 1.92900 D85 -0.11100 -0.00039 0.00000 -0.00724 -0.00715 -0.11815 D86 -2.56162 0.00486 0.00000 0.07864 0.07826 -2.48335 D87 2.59177 -0.00013 0.00000 -0.00196 -0.00206 2.58971 D88 -2.59210 0.00013 0.00000 0.00197 0.00207 -2.59003 D89 0.48331 0.00031 0.00000 0.00212 0.00195 0.48526 D90 1.58262 0.00056 0.00000 0.00606 0.00607 1.58870 D91 -1.58294 -0.00056 0.00000 -0.00605 -0.00606 -1.58901 D92 -0.48363 -0.00031 0.00000 -0.00211 -0.00194 -0.48557 D93 2.24999 0.00048 0.00000 0.00607 0.00606 2.25605 D94 -1.92021 0.00026 0.00000 0.00350 0.00356 -1.91665 D95 0.17931 0.00080 0.00000 0.01304 0.01295 0.19225 D96 -2.25010 -0.00048 0.00000 -0.00607 -0.00606 -2.25616 D97 1.92010 -0.00026 0.00000 -0.00350 -0.00356 1.91654 D98 -0.17942 -0.00080 0.00000 -0.01304 -0.01295 -0.19237 Item Value Threshold Converged? Maximum Force 0.020705 0.000450 NO RMS Force 0.002789 0.000300 NO Maximum Displacement 0.160643 0.001800 NO RMS Displacement 0.034903 0.001200 NO Predicted change in Energy=-2.807395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717196 0.293342 -0.058742 2 6 0 -0.693130 0.947756 0.748709 3 6 0 -0.692738 -1.704478 0.749657 4 6 0 -1.717046 -1.050968 -0.058241 5 1 0 -2.289514 0.857360 -0.792341 6 1 0 -2.289165 -1.615661 -0.791475 7 6 0 -0.424572 0.397910 2.145791 8 1 0 0.531607 0.814489 2.470169 9 1 0 -1.175677 0.776482 2.852238 10 6 0 -0.424319 -1.153511 2.146341 11 1 0 0.532020 -1.569547 2.470936 12 1 0 -1.175233 -1.531838 2.853117 13 1 0 -0.601934 -2.787426 0.668792 14 1 0 -0.602665 2.030670 0.667016 15 6 0 0.846778 -1.126816 -0.116732 16 1 0 0.712159 -1.701717 -1.027051 17 6 0 0.846748 0.369693 -0.117186 18 1 0 0.712109 0.944118 -1.027798 19 6 0 2.613809 -0.378131 1.153712 20 1 0 3.679176 -0.378095 0.889813 21 1 0 2.501457 -0.377898 2.249003 22 8 0 1.992606 0.765331 0.586513 23 8 0 1.992800 -1.521944 0.587023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459091 0.000000 3 C 2.386275 2.652235 0.000000 4 C 1.344311 2.386310 1.459103 0.000000 5 H 1.088041 2.220687 3.389759 2.123285 0.000000 6 H 2.123285 3.389779 2.220711 1.088039 2.473021 7 C 2.557690 1.525218 2.537939 2.937260 3.510231 8 H 3.424047 2.116876 3.287001 3.863836 4.313298 9 H 3.000078 2.164952 3.287740 3.479015 3.811841 10 C 2.937227 2.537904 1.525234 2.557702 4.019752 11 H 3.863755 3.286925 2.116846 3.424027 4.949739 12 H 3.479070 3.287757 2.164982 3.000134 4.498806 13 H 3.356226 3.737150 1.089753 2.187999 4.274027 14 H 2.187969 1.089752 3.737147 3.356238 2.520285 15 C 2.931583 2.724731 1.858611 2.565612 3.772232 16 H 3.289324 3.485380 2.265047 2.695015 3.951457 17 C 2.565747 1.858805 2.724632 2.931688 3.244965 18 H 2.695200 2.265102 3.485399 3.289560 3.012094 19 C 4.547365 3.585784 3.585486 4.547290 5.418130 20 H 5.520092 4.571089 4.570839 5.520034 6.323073 21 H 4.855233 3.770097 3.769713 4.855118 5.807671 22 O 3.794965 2.696806 3.652074 4.180450 4.499584 23 O 4.180473 3.652367 2.696644 3.794884 5.089396 6 7 8 9 10 6 H 0.000000 7 C 4.019789 0.000000 8 H 4.949819 1.092263 0.000000 9 H 4.498761 1.098428 1.749926 0.000000 10 C 3.510270 1.551421 2.211715 2.188082 0.000000 11 H 4.313298 2.211713 2.384037 2.926683 1.092260 12 H 3.811945 2.188088 2.926637 2.308320 1.098424 13 H 2.520350 3.515586 4.183739 4.218775 2.210063 14 H 4.274015 2.210067 2.452963 2.583897 3.515567 15 C 3.244747 3.010005 3.249624 4.065421 2.595746 16 H 3.011785 3.970833 4.312127 4.975367 3.415044 17 C 3.772300 2.595788 2.644156 3.615682 3.009870 18 H 3.951704 3.414974 3.505018 4.318161 3.970727 19 C 5.417968 3.289106 2.736962 4.310258 3.288882 20 H 6.322926 4.361239 3.718463 5.362253 4.361055 21 H 5.807463 3.028890 2.313225 3.901000 3.028577 22 O 5.089354 2.899843 2.384343 3.895080 3.457823 23 O 4.499363 3.458219 3.337700 4.522522 2.899945 11 12 13 14 15 11 H 0.000000 12 H 1.749913 0.000000 13 H 2.452917 2.583883 0.000000 14 H 4.183682 4.218807 4.818096 0.000000 15 C 2.644070 3.615601 2.339538 3.561581 0.000000 16 H 3.505115 4.318196 2.404473 4.304572 1.085041 17 C 3.249320 4.065332 3.561439 2.339789 1.496509 18 H 4.311854 4.975331 4.304596 2.404499 2.266483 19 C 2.736493 4.309971 4.047327 4.047826 2.301511 20 H 3.718077 5.361993 4.917482 4.917921 3.097773 21 H 2.312567 3.900587 4.234847 4.235500 2.982540 22 O 3.337067 4.522132 4.400055 2.888424 2.321141 23 O 2.384381 3.895088 2.888041 4.400443 1.401700 16 17 18 19 20 16 H 0.000000 17 C 2.266431 0.000000 18 H 2.645836 1.085037 0.000000 19 C 3.181804 2.301505 3.181790 0.000000 20 H 3.772205 3.097722 3.772130 1.097566 0.000000 21 H 3.960633 2.982584 3.960671 1.101038 1.798449 22 O 3.213947 1.401681 2.068244 1.419546 2.060080 23 O 2.068235 2.321128 3.213920 1.419540 2.060081 21 22 23 21 H 0.000000 22 O 2.080811 0.000000 23 O 2.080805 2.287274 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.062902 -0.671766 -0.655142 2 6 0 0.985630 -1.326118 0.079879 3 6 0 0.985263 1.326116 0.080704 4 6 0 2.062762 0.672544 -0.654701 5 1 0 2.684370 -1.235830 -1.347559 6 1 0 2.684045 1.237191 -1.346807 7 6 0 0.621500 -0.776211 1.455125 8 1 0 -0.354765 -1.192748 1.712888 9 1 0 1.322150 -1.154780 2.211642 10 6 0 0.621262 0.775210 1.455602 11 1 0 -0.355149 1.191288 1.713540 12 1 0 1.321724 1.153540 2.212408 13 1 0 0.900281 2.409064 -0.006262 14 1 0 0.900971 -2.409032 -0.007813 15 6 0 -0.490941 0.748470 -0.889646 16 1 0 -0.293922 1.323332 -1.788551 17 6 0 -0.490931 -0.748040 -0.890044 18 1 0 -0.293910 -1.322503 -1.789199 19 6 0 -2.341306 -0.000113 0.256098 20 1 0 -3.385967 -0.000126 -0.080555 21 1 0 -2.304663 -0.000308 1.356526 22 8 0 -1.682549 -1.143615 -0.266927 23 8 0 -1.682702 1.143659 -0.266512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9619840 1.1360769 1.0517602 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 668.8361928908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.84D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000008 0.012717 0.000005 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.531650563 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0095 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 6 -0.006196675 0.006774988 -0.002659107 2 6 0.049664496 -0.015690775 -0.018734266 3 6 0.049656923 0.015683052 -0.018751954 4 6 -0.006186249 -0.006775515 -0.002653715 5 1 -0.002894334 0.001132039 0.003096261 6 1 -0.002896765 -0.001131603 0.003099647 7 6 -0.010139059 0.004108208 0.005296326 8 1 0.000941980 -0.000915704 0.002454293 9 1 -0.000443091 -0.000835173 -0.000576499 10 6 -0.010130697 -0.004109820 0.005295982 11 1 0.000941429 0.000916843 0.002457561 12 1 -0.000445436 0.000834058 -0.000578788 13 1 -0.005141338 -0.001115438 0.002570495 14 1 -0.005133848 0.001114547 0.002566861 15 6 -0.040493136 -0.019585311 0.019928695 16 1 0.010848019 0.005632282 -0.006945187 17 6 -0.040515279 0.019603177 0.019916279 18 1 0.010852986 -0.005638318 -0.006945503 19 6 -0.001569028 -0.000002023 -0.004900632 20 1 0.000175841 -0.000000749 0.000527087 21 1 -0.001017799 0.000002074 -0.001377037 22 8 0.005060661 0.000452693 -0.001544456 23 8 0.005060397 -0.000453534 -0.001542343 ------------------------------------------------------------------- Cartesian Forces: Max 0.049664496 RMS 0.013217481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026561601 RMS 0.003693071 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.58D-02 DEPred=-2.81D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 8.4853D-01 1.7405D+00 Trust test= 9.19D-01 RLast= 5.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02167 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00506 0.01270 0.01366 0.01436 0.01593 Eigenvalues --- 0.01663 0.01849 0.02057 0.02129 0.02218 Eigenvalues --- 0.02543 0.02655 0.03093 0.03255 0.03672 Eigenvalues --- 0.03915 0.04120 0.04554 0.04610 0.04895 Eigenvalues --- 0.05145 0.05204 0.05735 0.05893 0.06414 Eigenvalues --- 0.06783 0.07131 0.08877 0.09217 0.11214 Eigenvalues --- 0.11847 0.12404 0.12550 0.15432 0.16163 Eigenvalues --- 0.18338 0.18706 0.23322 0.24194 0.26886 Eigenvalues --- 0.27544 0.29645 0.29943 0.30755 0.32145 Eigenvalues --- 0.32445 0.32884 0.34410 0.35301 0.35327 Eigenvalues --- 0.35469 0.35533 0.36529 0.38193 0.38361 Eigenvalues --- 0.41229 0.41631 0.43868 RFO step: Lambda=-6.10840100D-02 EMin=-2.16727155D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03429823 RMS(Int)= 0.03363125 Iteration 2 RMS(Cart)= 0.03148684 RMS(Int)= 0.01019151 Iteration 3 RMS(Cart)= 0.01368941 RMS(Int)= 0.00164795 Iteration 4 RMS(Cart)= 0.00004132 RMS(Int)= 0.00164732 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00164732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75728 0.00405 0.00000 0.08360 0.08354 2.84082 R2 2.54038 0.00325 0.00000 -0.02651 -0.02666 2.51372 R3 2.05610 0.00002 0.00000 -0.00068 -0.00068 2.05542 R4 2.88225 0.00214 0.00000 0.02439 0.02481 2.90705 R5 2.05933 0.00049 0.00000 0.00415 0.00415 2.06349 R6 3.51263 -0.02656 0.00000 -0.53380 -0.53406 2.97858 R7 2.75731 0.00405 0.00000 0.08359 0.08353 2.84084 R8 2.88227 0.00214 0.00000 0.02439 0.02481 2.90708 R9 2.05933 0.00049 0.00000 0.00416 0.00416 2.06349 R10 3.51227 -0.02656 0.00000 -0.53363 -0.53389 2.97838 R11 2.05610 0.00002 0.00000 -0.00068 -0.00068 2.05542 R12 2.06408 -0.00017 0.00000 -0.00360 -0.00302 2.06105 R13 2.07573 -0.00036 0.00000 -0.00386 -0.00386 2.07187 R14 2.93176 0.00044 0.00000 -0.00719 -0.00735 2.92441 R15 4.37136 -0.00212 0.00000 -0.04458 -0.04402 4.32734 R16 2.06407 -0.00017 0.00000 -0.00360 -0.00302 2.06106 R17 2.07572 -0.00036 0.00000 -0.00386 -0.00386 2.07186 R18 4.37012 -0.00212 0.00000 -0.04449 -0.04394 4.32618 R19 2.05043 0.00150 0.00000 0.01630 0.01630 2.06673 R20 2.82799 0.00736 0.00000 0.12749 0.12937 2.95736 R21 2.64883 0.00302 0.00000 0.02843 0.02819 2.67702 R22 2.05042 0.00150 0.00000 0.01630 0.01630 2.06672 R23 2.64879 0.00301 0.00000 0.02844 0.02820 2.67699 R24 2.07410 0.00004 0.00000 -0.00017 -0.00017 2.07393 R25 2.08066 0.00101 0.00000 0.00946 0.00877 2.08943 R26 2.68255 0.00003 0.00000 -0.00529 -0.00710 2.67546 R27 2.68254 0.00003 0.00000 -0.00530 -0.00711 2.67544 A1 2.03557 -0.00167 0.00000 -0.02729 -0.02912 2.00645 A2 2.10575 0.00056 0.00000 0.01195 0.01282 2.11857 A3 2.11611 0.00119 0.00000 0.01761 0.01857 2.13469 A4 2.05872 -0.00186 0.00000 -0.04127 -0.04586 2.01286 A5 2.05158 -0.00158 0.00000 -0.02928 -0.03263 2.01895 A6 1.75601 0.00104 0.00000 0.02628 0.02804 1.78405 A7 1.99576 -0.00074 0.00000 -0.02036 -0.02533 1.97043 A8 1.74033 0.00363 0.00000 0.07711 0.07778 1.81811 A9 1.77761 0.00218 0.00000 0.04551 0.04616 1.82377 A10 2.05871 -0.00186 0.00000 -0.04127 -0.04585 2.01285 A11 2.05160 -0.00158 0.00000 -0.02928 -0.03263 2.01898 A12 1.75603 0.00104 0.00000 0.02625 0.02801 1.78404 A13 1.99574 -0.00074 0.00000 -0.02037 -0.02535 1.97038 A14 1.74042 0.00363 0.00000 0.07708 0.07775 1.81817 A15 1.77752 0.00218 0.00000 0.04558 0.04623 1.82375 A16 2.03551 -0.00167 0.00000 -0.02729 -0.02912 2.00639 A17 2.11611 0.00119 0.00000 0.01761 0.01857 2.13469 A18 2.10577 0.00056 0.00000 0.01195 0.01282 2.11860 A19 1.86364 -0.00167 0.00000 -0.03222 -0.03066 1.83298 A20 1.92246 0.00124 0.00000 0.02515 0.02569 1.94816 A21 1.93998 -0.00062 0.00000 -0.01796 -0.02045 1.91953 A22 1.85059 0.00030 0.00000 0.00731 0.00684 1.85744 A23 1.96183 0.00009 0.00000 0.00563 0.00499 1.96682 A24 1.92254 0.00067 0.00000 0.01282 0.01369 1.93623 A25 2.11821 -0.00090 0.00000 -0.02379 -0.02282 2.09539 A26 1.94001 -0.00062 0.00000 -0.01795 -0.02044 1.91957 A27 1.86359 -0.00167 0.00000 -0.03220 -0.03064 1.83295 A28 1.92249 0.00124 0.00000 0.02512 0.02567 1.94816 A29 1.96183 0.00009 0.00000 0.00561 0.00498 1.96680 A30 1.92255 0.00067 0.00000 0.01281 0.01369 1.93624 A31 1.85058 0.00031 0.00000 0.00732 0.00685 1.85744 A32 2.11865 -0.00090 0.00000 -0.02383 -0.02285 2.09580 A33 1.69476 0.00537 0.00000 0.11546 0.11814 1.81290 A34 1.88697 0.00117 0.00000 0.01770 0.01804 1.90500 A35 1.93432 0.00147 0.00000 0.03247 0.03169 1.96602 A36 2.12891 -0.00358 0.00000 -0.07808 -0.08301 2.04590 A37 1.95336 -0.00168 0.00000 -0.03562 -0.04394 1.90943 A38 1.85674 -0.00155 0.00000 -0.02733 -0.02785 1.82889 A39 1.88690 0.00117 0.00000 0.01773 0.01807 1.90496 A40 1.69463 0.00537 0.00000 0.11548 0.11817 1.81280 A41 1.93433 0.00147 0.00000 0.03247 0.03169 1.96602 A42 2.12900 -0.00358 0.00000 -0.07810 -0.08303 2.04597 A43 1.85677 -0.00155 0.00000 -0.02735 -0.02787 1.82890 A44 1.95341 -0.00168 0.00000 -0.03561 -0.04393 1.90948 A45 1.91583 -0.00016 0.00000 -0.00539 -0.00500 1.91083 A46 1.90569 -0.00046 0.00000 -0.00743 -0.00718 1.89851 A47 1.90570 -0.00046 0.00000 -0.00744 -0.00719 1.89851 A48 1.93120 0.00018 0.00000 0.00597 0.00546 1.93666 A49 1.93120 0.00018 0.00000 0.00596 0.00546 1.93666 A50 1.87350 0.00072 0.00000 0.00826 0.00827 1.88177 A51 1.08290 0.00076 0.00000 0.01533 0.01477 1.09767 A52 1.75393 -0.00179 0.00000 -0.03364 -0.03360 1.72033 A53 1.75408 -0.00179 0.00000 -0.03365 -0.03361 1.72047 A54 1.90813 0.00107 0.00000 0.02072 0.02117 1.92930 A55 1.90812 0.00107 0.00000 0.02071 0.02116 1.92928 D1 -0.76247 -0.00561 0.00000 -0.11889 -0.11729 -0.87976 D2 3.01715 0.00131 0.00000 0.03324 0.03279 3.04994 D3 1.10649 -0.00132 0.00000 -0.02603 -0.02608 1.08041 D4 2.61801 -0.00610 0.00000 -0.13148 -0.13010 2.48791 D5 0.11445 0.00082 0.00000 0.02065 0.01997 0.13442 D6 -1.79621 -0.00182 0.00000 -0.03861 -0.03890 -1.83511 D7 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D8 -2.90109 -0.00040 0.00000 -0.01180 -0.01203 -2.91312 D9 2.90112 0.00040 0.00000 0.01179 0.01202 2.91314 D10 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D11 2.86903 0.00435 0.00000 0.09077 0.08976 2.95879 D12 -1.41226 0.00442 0.00000 0.09449 0.09349 -1.31877 D13 0.72361 0.00572 0.00000 0.11592 0.11453 0.83815 D14 -0.89087 -0.00264 0.00000 -0.05949 -0.05850 -0.94936 D15 1.11103 -0.00256 0.00000 -0.05577 -0.05477 1.05626 D16 -3.03628 -0.00127 0.00000 -0.03434 -0.03372 -3.07001 D17 0.99106 0.00155 0.00000 0.02688 0.02759 1.01865 D18 2.99296 0.00162 0.00000 0.03060 0.03132 3.02428 D19 -1.15436 0.00291 0.00000 0.05204 0.05237 -1.10199 D20 -0.99895 -0.00087 0.00000 -0.01002 -0.01049 -1.00944 D21 1.21820 -0.00173 0.00000 -0.03270 -0.03256 1.18564 D22 -3.02755 -0.00050 0.00000 -0.00540 -0.00562 -3.03317 D23 1.11398 -0.00135 0.00000 -0.02092 -0.02192 1.09205 D24 -2.95206 -0.00222 0.00000 -0.04360 -0.04399 -2.99605 D25 -0.91462 -0.00099 0.00000 -0.01629 -0.01705 -0.93168 D26 -3.11669 -0.00030 0.00000 -0.00367 -0.00328 -3.11996 D27 -0.89953 -0.00116 0.00000 -0.02635 -0.02534 -0.92488 D28 1.13790 0.00007 0.00000 0.00095 0.00159 1.13949 D29 0.76255 0.00561 0.00000 0.11888 0.11727 0.87982 D30 -2.61810 0.00611 0.00000 0.13148 0.13010 -2.48800 D31 -3.01711 -0.00132 0.00000 -0.03328 -0.03282 -3.04993 D32 -0.11457 -0.00082 0.00000 -0.02067 -0.01999 -0.13457 D33 -1.10654 0.00133 0.00000 0.02607 0.02612 -1.08041 D34 1.79600 0.00182 0.00000 0.03867 0.03895 1.83495 D35 -0.72360 -0.00571 0.00000 -0.11588 -0.11450 -0.83810 D36 -2.86900 -0.00435 0.00000 -0.09074 -0.08973 -2.95872 D37 1.41232 -0.00442 0.00000 -0.09446 -0.09347 1.31885 D38 3.03631 0.00127 0.00000 0.03438 0.03377 3.07008 D39 0.89091 0.00264 0.00000 0.05953 0.05854 0.94945 D40 -1.11096 0.00257 0.00000 0.05580 0.05480 -1.05616 D41 1.15445 -0.00291 0.00000 -0.05205 -0.05238 1.10207 D42 -0.99095 -0.00155 0.00000 -0.02691 -0.02761 -1.01856 D43 -2.99282 -0.00162 0.00000 -0.03063 -0.03135 -3.02417 D44 -1.21790 0.00173 0.00000 0.03265 0.03251 -1.18539 D45 0.99924 0.00086 0.00000 0.00998 0.01045 1.00969 D46 3.02784 0.00050 0.00000 0.00536 0.00559 3.03343 D47 2.95234 0.00221 0.00000 0.04356 0.04395 2.99629 D48 -1.11371 0.00135 0.00000 0.02088 0.02189 -1.09182 D49 0.91489 0.00099 0.00000 0.01627 0.01703 0.93192 D50 0.89984 0.00116 0.00000 0.02632 0.02531 0.92515 D51 3.11698 0.00029 0.00000 0.00365 0.00325 3.12023 D52 -1.13761 -0.00007 0.00000 -0.00097 -0.00161 -1.13922 D53 -1.69089 0.00269 0.00000 0.06201 0.06277 -1.62812 D54 2.54241 0.00192 0.00000 0.04500 0.04481 2.58722 D55 0.44084 0.00084 0.00000 0.02134 0.02046 0.46130 D56 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D57 2.08777 -0.00251 0.00000 -0.04980 -0.04922 2.03855 D58 -2.13591 -0.00162 0.00000 -0.02857 -0.02803 -2.16394 D59 -2.08788 0.00251 0.00000 0.04978 0.04920 -2.03868 D60 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D61 2.05942 0.00089 0.00000 0.02123 0.02119 2.08061 D62 2.13580 0.00162 0.00000 0.02855 0.02801 2.16381 D63 -2.05959 -0.00089 0.00000 -0.02122 -0.02118 -2.08078 D64 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D65 -0.47841 -0.00103 0.00000 -0.02464 -0.02383 -0.50224 D66 1.20417 -0.00205 0.00000 -0.04376 -0.04319 1.16098 D67 1.69075 -0.00269 0.00000 -0.06199 -0.06274 1.62801 D68 -0.44098 -0.00084 0.00000 -0.02133 -0.02045 -0.46143 D69 -2.54255 -0.00192 0.00000 -0.04499 -0.04480 -2.58735 D70 0.47849 0.00103 0.00000 0.02463 0.02382 0.50231 D71 -1.20385 0.00205 0.00000 0.04374 0.04318 -1.16067 D72 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00016 D73 -1.93649 -0.00589 0.00000 -0.12026 -0.11687 -2.05336 D74 2.07828 0.00150 0.00000 0.03258 0.03125 2.10953 D75 1.93633 0.00589 0.00000 0.12021 0.11682 2.05316 D76 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D77 -2.26841 0.00739 0.00000 0.15278 0.14807 -2.12034 D78 -2.07862 -0.00150 0.00000 -0.03256 -0.03123 -2.10985 D79 2.26824 -0.00739 0.00000 -0.15282 -0.14811 2.12013 D80 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D81 -1.92877 -0.00065 0.00000 -0.00917 -0.00881 -1.93758 D82 2.48345 -0.00700 0.00000 -0.14637 -0.14466 2.33879 D83 0.11844 0.00062 0.00000 0.01321 0.01283 0.13127 D84 1.92900 0.00065 0.00000 0.00918 0.00882 1.93782 D85 -0.11815 -0.00062 0.00000 -0.01323 -0.01285 -0.13100 D86 -2.48335 0.00700 0.00000 0.14642 0.14471 -2.33864 D87 2.58971 -0.00018 0.00000 -0.00400 -0.00403 2.58568 D88 -2.59003 0.00019 0.00000 0.00401 0.00404 -2.58599 D89 0.48526 0.00038 0.00000 0.00494 0.00468 0.48994 D90 1.58870 0.00075 0.00000 0.01295 0.01276 1.60146 D91 -1.58901 -0.00075 0.00000 -0.01295 -0.01276 -1.60176 D92 -0.48557 -0.00038 0.00000 -0.00494 -0.00468 -0.49025 D93 2.25605 0.00081 0.00000 0.01610 0.01617 2.27222 D94 -1.91665 0.00043 0.00000 0.00836 0.00875 -1.90790 D95 0.19225 0.00121 0.00000 0.02432 0.02399 0.21625 D96 -2.25616 -0.00081 0.00000 -0.01610 -0.01617 -2.27233 D97 1.91654 -0.00043 0.00000 -0.00836 -0.00874 1.90779 D98 -0.19237 -0.00121 0.00000 -0.02431 -0.02399 -0.21636 Item Value Threshold Converged? Maximum Force 0.026562 0.000450 NO RMS Force 0.003693 0.000300 NO Maximum Displacement 0.242302 0.001800 NO RMS Displacement 0.054060 0.001200 NO Predicted change in Energy=-5.997615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675619 0.286283 -0.084217 2 6 0 -0.566188 0.921082 0.707048 3 6 0 -0.565854 -1.677838 0.707979 4 6 0 -1.675494 -1.043921 -0.083715 5 1 0 -2.283738 0.867307 -0.773893 6 1 0 -2.283444 -1.625580 -0.773003 7 6 0 -0.398242 0.395950 2.143203 8 1 0 0.546430 0.816943 2.489476 9 1 0 -1.175236 0.787861 2.810096 10 6 0 -0.398000 -1.151582 2.143750 11 1 0 0.546836 -1.572022 2.490249 12 1 0 -1.174813 -1.543272 2.810980 13 1 0 -0.500836 -2.765978 0.644049 14 1 0 -0.501450 2.009183 0.642253 15 6 0 0.718595 -1.161023 -0.045116 16 1 0 0.672264 -1.661598 -1.016394 17 6 0 0.718527 0.403944 -0.045590 18 1 0 0.672198 0.903993 -1.017137 19 6 0 2.551239 -0.378106 1.157825 20 1 0 3.605503 -0.378069 0.852901 21 1 0 2.486604 -0.377870 2.261614 22 8 0 1.919289 0.765784 0.613199 23 8 0 1.919512 -1.522348 0.613706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503298 0.000000 3 C 2.391009 2.598921 0.000000 4 C 1.330205 2.391047 1.503306 0.000000 5 H 1.087681 2.268492 3.409521 2.121108 0.000000 6 H 2.121108 3.409546 2.268513 1.087680 2.492887 7 C 2.570042 1.538347 2.527561 2.943428 3.505242 8 H 3.441366 2.103762 3.261111 3.875703 4.319950 9 H 2.979767 2.193513 3.296956 3.461189 3.752342 10 C 2.943400 2.527515 1.538363 2.570055 4.018029 11 H 3.875626 3.261011 2.103750 3.441356 4.961562 12 H 3.461249 3.296967 2.193525 2.979814 4.460036 13 H 3.350639 3.688177 1.091953 2.207926 4.288363 14 H 2.207898 1.091950 3.688170 3.350650 2.546743 15 C 2.797944 2.559606 1.576090 2.397262 3.695841 16 H 3.189945 3.342791 2.122890 2.600650 3.897706 17 C 2.397347 1.576195 2.559554 2.798053 3.123896 18 H 2.600798 2.122900 3.342850 3.190188 2.966153 19 C 4.455380 3.407263 3.407042 4.455334 5.353465 20 H 5.404610 4.371736 4.371570 5.404585 6.235429 21 H 4.823704 3.663808 3.663496 4.823614 5.789726 22 O 3.693193 2.492092 3.486576 4.084505 4.427162 23 O 4.084509 3.486799 2.492009 3.693150 5.030228 6 7 8 9 10 6 H 0.000000 7 C 4.018063 0.000000 8 H 4.961640 1.090663 0.000000 9 H 4.459980 1.096385 1.751507 0.000000 10 C 3.505285 1.547532 2.210557 2.193069 0.000000 11 H 4.319973 2.210549 2.388965 2.938857 1.090663 12 H 3.752435 2.193073 2.938818 2.331133 1.096382 13 H 2.546809 3.500825 4.164095 4.216200 2.205890 14 H 4.288351 2.205906 2.435513 2.577821 3.500804 15 C 3.123760 2.908648 3.219650 3.941698 2.457236 16 H 2.965931 3.919508 4.295361 4.904603 3.375217 17 C 3.695934 2.457245 2.574247 3.447996 2.908523 18 H 3.897968 3.375159 3.509948 4.251378 3.919428 19 C 5.353358 3.204617 2.687135 4.239822 3.204422 20 H 6.235347 4.277144 3.669382 5.295798 4.276991 21 H 5.789563 2.989173 2.289929 3.881859 2.988890 22 O 5.030223 2.801542 2.325463 3.795119 3.374716 23 O 4.427015 3.375087 3.297901 4.442821 2.801671 11 12 13 14 15 11 H 0.000000 12 H 1.751505 0.000000 13 H 2.435488 2.577759 0.000000 14 H 4.164015 4.216246 4.775161 0.000000 15 C 2.574198 3.447954 2.130221 3.465717 0.000000 16 H 3.510028 4.251409 2.313631 4.195635 1.093665 17 C 3.219378 3.941621 3.465667 2.130321 1.564967 18 H 4.295127 4.904593 4.195740 2.313541 2.282820 19 C 2.686712 4.239574 3.909100 3.909459 2.327790 20 H 3.669043 5.295582 4.754761 4.755041 3.123090 21 H 2.289317 3.881486 4.152635 4.153170 3.010014 22 O 3.297314 4.442459 4.281506 2.721555 2.363817 23 O 2.325536 3.795167 2.721327 4.281774 1.416617 16 17 18 19 20 16 H 0.000000 17 C 2.282775 0.000000 18 H 2.565591 1.093663 0.000000 19 C 3.147241 2.327797 3.147226 0.000000 20 H 3.707506 3.123053 3.707426 1.097476 0.000000 21 H 3.960445 3.010070 3.960487 1.105681 1.799003 22 O 3.178495 1.416601 2.057263 1.415790 2.051628 23 O 2.057242 2.363818 3.178454 1.415780 2.051622 21 22 23 21 H 0.000000 22 O 2.084962 0.000000 23 O 2.084952 2.288132 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.042743 -0.664795 -0.602819 2 6 0 0.852192 -1.299460 0.060274 3 6 0 0.851925 1.299460 0.060943 4 6 0 2.042650 0.665410 -0.602447 5 1 0 2.723718 -1.245915 -1.220576 6 1 0 2.723490 1.246972 -1.219933 7 6 0 0.525681 -0.774189 1.468816 8 1 0 -0.451655 -1.195098 1.707972 9 1 0 1.223704 -1.166082 2.217978 10 6 0 0.525481 0.773343 1.469203 11 1 0 -0.451989 1.193867 1.708493 12 1 0 1.223337 1.165051 2.218613 13 1 0 0.794487 2.387597 -0.009909 14 1 0 0.794987 -2.387564 -0.011224 15 6 0 -0.340886 0.782648 -0.830217 16 1 0 -0.186844 1.283132 -1.790368 17 6 0 -0.340867 -0.782319 -0.830549 18 1 0 -0.186863 -1.282459 -1.790883 19 6 0 -2.295939 -0.000059 0.161623 20 1 0 -3.309775 -0.000065 -0.258601 21 1 0 -2.354399 -0.000198 1.265757 22 8 0 -1.607440 -1.144033 -0.309286 23 8 0 -1.607570 1.144099 -0.308999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978867 1.2130268 1.1108904 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 680.9971968437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.64D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.000027 0.019499 0.000012 Ang= 2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.569533976 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0090 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 6 -0.002753902 0.012529298 -0.000038673 2 6 0.018832920 -0.005840977 -0.007192110 3 6 0.018799107 0.005824604 -0.007183816 4 6 -0.002740290 -0.012524855 -0.000029009 5 1 -0.003372506 0.001488097 0.004427143 6 1 -0.003373943 -0.001486804 0.004430111 7 6 -0.009732244 0.005388140 0.005017819 8 1 0.000769824 -0.001744870 0.004616961 9 1 -0.001236193 -0.000573148 -0.001985736 10 6 -0.009721912 -0.005388127 0.005017850 11 1 0.000766831 0.001746303 0.004618360 12 1 -0.001236878 0.000570756 -0.001985875 13 1 -0.008455899 -0.001928349 0.004190208 14 1 -0.008453121 0.001930223 0.004189942 15 6 -0.009278454 0.002477553 0.000547143 16 1 0.009656677 0.007566909 -0.004792715 17 6 -0.009320426 -0.002463904 0.000564808 18 1 0.009664527 -0.007573597 -0.004793077 19 6 -0.001364443 -0.000000816 -0.006771386 20 1 0.000657572 -0.000000180 0.001182915 21 1 -0.001535034 0.000001984 -0.002969188 22 8 0.006714929 0.002331417 -0.000531171 23 8 0.006712860 -0.002329655 -0.000530507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018832920 RMS 0.006037094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008874673 RMS 0.002720534 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.79D-02 DEPred=-6.00D-02 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0016D+00 Trust test= 6.32D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00110 0.00175 0.00425 0.00492 Eigenvalues --- 0.01201 0.01357 0.01388 0.01426 0.01594 Eigenvalues --- 0.01830 0.02004 0.02035 0.02117 0.02221 Eigenvalues --- 0.02645 0.02997 0.03081 0.03232 0.03664 Eigenvalues --- 0.04070 0.04391 0.04498 0.04781 0.05068 Eigenvalues --- 0.05122 0.05723 0.05866 0.06392 0.06731 Eigenvalues --- 0.07074 0.08528 0.08882 0.09313 0.11132 Eigenvalues --- 0.11868 0.12331 0.12429 0.15338 0.16331 Eigenvalues --- 0.18289 0.18632 0.23241 0.24054 0.26844 Eigenvalues --- 0.27470 0.29607 0.29911 0.30702 0.32100 Eigenvalues --- 0.32442 0.32880 0.34365 0.35296 0.35324 Eigenvalues --- 0.35458 0.35531 0.36464 0.38193 0.38366 Eigenvalues --- 0.41033 0.41608 0.43903 RFO step: Lambda=-2.08041966D-02 EMin= 8.66822538D-04 Quartic linear search produced a step of 0.07016. Iteration 1 RMS(Cart)= 0.06330552 RMS(Int)= 0.00387886 Iteration 2 RMS(Cart)= 0.00389157 RMS(Int)= 0.00201746 Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.00201741 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00201741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84082 0.00004 0.00586 0.01451 0.02096 2.86178 R2 2.51372 0.00887 -0.00187 0.04295 0.04252 2.55624 R3 2.05542 -0.00013 -0.00005 -0.00072 -0.00077 2.05465 R4 2.90705 0.00256 0.00174 0.02206 0.02345 2.93050 R5 2.06349 0.00117 0.00029 0.00501 0.00530 2.06878 R6 2.97858 0.00836 -0.03747 0.03522 -0.00340 2.97518 R7 2.84084 0.00003 0.00586 0.01448 0.02093 2.86177 R8 2.90708 0.00256 0.00174 0.02203 0.02341 2.93049 R9 2.06349 0.00117 0.00029 0.00501 0.00530 2.06879 R10 2.97838 0.00839 -0.03746 0.03592 -0.00268 2.97570 R11 2.05542 -0.00013 -0.00005 -0.00072 -0.00077 2.05465 R12 2.06105 0.00164 -0.00021 0.00649 0.00622 2.06727 R13 2.07187 -0.00054 -0.00027 -0.00488 -0.00515 2.06671 R14 2.92441 0.00081 -0.00052 0.00488 0.00326 2.92767 R15 4.32734 0.00081 -0.00309 0.01137 0.00940 4.33674 R16 2.06106 0.00165 -0.00021 0.00649 0.00622 2.06728 R17 2.07186 -0.00054 -0.00027 -0.00488 -0.00515 2.06671 R18 4.32618 0.00081 -0.00308 0.01169 0.00972 4.33590 R19 2.06673 0.00038 0.00114 0.01046 0.01160 2.07833 R20 2.95736 -0.00419 0.00908 -0.00160 0.00649 2.96385 R21 2.67702 0.00342 0.00198 0.01555 0.01733 2.69434 R22 2.06672 0.00039 0.00114 0.01047 0.01162 2.07834 R23 2.67699 0.00343 0.00198 0.01559 0.01738 2.69436 R24 2.07393 0.00030 -0.00001 -0.00015 -0.00016 2.07377 R25 2.08943 0.00281 0.00062 0.00794 0.00950 2.09893 R26 2.67546 -0.00106 -0.00050 -0.00537 -0.00631 2.66914 R27 2.67544 -0.00106 -0.00050 -0.00536 -0.00630 2.66914 A1 2.00645 -0.00118 -0.00204 -0.01232 -0.01591 1.99054 A2 2.11857 0.00004 0.00090 0.01002 0.01107 2.12964 A3 2.13469 0.00138 0.00130 0.01292 0.01443 2.14912 A4 2.01286 -0.00415 -0.00322 -0.07330 -0.08263 1.93024 A5 2.01895 -0.00189 -0.00229 -0.03498 -0.04655 1.97240 A6 1.78405 0.00434 0.00197 0.06408 0.06891 1.85297 A7 1.97043 -0.00085 -0.00178 -0.03485 -0.04480 1.92563 A8 1.81811 0.00158 0.00546 0.04820 0.05536 1.87347 A9 1.82377 0.00316 0.00324 0.07682 0.08124 1.90500 A10 2.01285 -0.00415 -0.00322 -0.07324 -0.08256 1.93030 A11 2.01898 -0.00189 -0.00229 -0.03497 -0.04653 1.97245 A12 1.78404 0.00434 0.00197 0.06398 0.06880 1.85285 A13 1.97038 -0.00086 -0.00178 -0.03483 -0.04477 1.92562 A14 1.81817 0.00157 0.00545 0.04807 0.05523 1.87340 A15 1.82375 0.00316 0.00324 0.07692 0.08134 1.90509 A16 2.00639 -0.00118 -0.00204 -0.01227 -0.01587 1.99052 A17 2.13469 0.00138 0.00130 0.01291 0.01442 2.14911 A18 2.11860 0.00004 0.00090 0.01001 0.01106 2.12965 A19 1.83298 -0.00042 -0.00215 0.00548 0.00409 1.83707 A20 1.94816 -0.00011 0.00180 -0.01002 -0.00795 1.94021 A21 1.91953 0.00005 -0.00143 -0.00514 -0.00758 1.91195 A22 1.85744 0.00101 0.00048 0.01457 0.01536 1.87280 A23 1.96682 -0.00079 0.00035 -0.00847 -0.00880 1.95802 A24 1.93623 0.00024 0.00096 0.00380 0.00503 1.94126 A25 2.09539 0.00026 -0.00160 -0.01791 -0.02097 2.07441 A26 1.91957 0.00005 -0.00143 -0.00515 -0.00759 1.91197 A27 1.83295 -0.00042 -0.00215 0.00553 0.00414 1.83709 A28 1.94816 -0.00012 0.00180 -0.01005 -0.00798 1.94018 A29 1.96680 -0.00079 0.00035 -0.00848 -0.00881 1.95800 A30 1.93624 0.00024 0.00096 0.00380 0.00502 1.94126 A31 1.85744 0.00102 0.00048 0.01457 0.01536 1.87280 A32 2.09580 0.00026 -0.00160 -0.01802 -0.02108 2.07472 A33 1.81290 0.00702 0.00829 0.13749 0.14839 1.96129 A34 1.90500 0.00027 0.00127 -0.00539 -0.00489 1.90011 A35 1.96602 -0.00121 0.00222 -0.00387 -0.00234 1.96368 A36 2.04590 -0.00518 -0.00582 -0.09493 -0.10312 1.94279 A37 1.90943 -0.00184 -0.00308 -0.03680 -0.04563 1.86380 A38 1.82889 0.00071 -0.00195 0.00112 -0.00081 1.82808 A39 1.90496 0.00028 0.00127 -0.00523 -0.00473 1.90023 A40 1.81280 0.00703 0.00829 0.13764 0.14856 1.96136 A41 1.96602 -0.00121 0.00222 -0.00390 -0.00237 1.96366 A42 2.04597 -0.00519 -0.00583 -0.09509 -0.10329 1.94268 A43 1.82890 0.00071 -0.00196 0.00106 -0.00087 1.82803 A44 1.90948 -0.00184 -0.00308 -0.03687 -0.04571 1.86376 A45 1.91083 0.00019 -0.00035 0.00060 0.00021 1.91104 A46 1.89851 -0.00052 -0.00050 0.00035 -0.00012 1.89839 A47 1.89851 -0.00052 -0.00050 0.00033 -0.00014 1.89838 A48 1.93666 -0.00051 0.00038 -0.00701 -0.00659 1.93007 A49 1.93666 -0.00051 0.00038 -0.00701 -0.00658 1.93008 A50 1.88177 0.00188 0.00058 0.01310 0.01351 1.89528 A51 1.09767 -0.00048 0.00104 -0.00931 -0.00960 1.08807 A52 1.72033 0.00287 -0.00236 0.06802 0.06634 1.78667 A53 1.72047 0.00287 -0.00236 0.06805 0.06638 1.78685 A54 1.92930 -0.00187 0.00149 -0.01298 -0.01199 1.91731 A55 1.92928 -0.00187 0.00148 -0.01300 -0.01201 1.91727 D1 -0.87976 -0.00523 -0.00823 -0.09293 -0.09775 -0.97751 D2 3.04994 0.00306 0.00230 0.08695 0.08714 3.13708 D3 1.08041 -0.00254 -0.00183 -0.02865 -0.03100 1.04941 D4 2.48791 -0.00655 -0.00913 -0.14479 -0.15067 2.33723 D5 0.13442 0.00174 0.00140 0.03509 0.03422 0.16864 D6 -1.83511 -0.00386 -0.00273 -0.08052 -0.08392 -1.91903 D7 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D8 -2.91312 -0.00114 -0.00084 -0.05195 -0.05306 -2.96618 D9 2.91314 0.00114 0.00084 0.05199 0.05311 2.96625 D10 0.00008 0.00000 0.00000 -0.00002 -0.00001 0.00007 D11 2.95879 0.00428 0.00630 0.08010 0.08287 3.04166 D12 -1.31877 0.00518 0.00656 0.09554 0.09942 -1.21935 D13 0.83815 0.00544 0.00804 0.08972 0.09499 0.93314 D14 -0.94936 -0.00419 -0.00410 -0.09421 -0.09704 -1.04640 D15 1.05626 -0.00329 -0.00384 -0.07877 -0.08050 0.97577 D16 -3.07001 -0.00303 -0.00237 -0.08459 -0.08492 3.12826 D17 1.01865 0.00002 0.00194 0.00757 0.00888 1.02753 D18 3.02428 0.00092 0.00220 0.02300 0.02543 3.04970 D19 -1.10199 0.00118 0.00367 0.01719 0.02100 -1.08099 D20 -1.00944 0.00113 -0.00074 0.01816 0.01806 -0.99139 D21 1.18564 -0.00066 -0.00228 -0.01499 -0.01660 1.16905 D22 -3.03317 0.00079 -0.00039 0.02246 0.02349 -3.00969 D23 1.09205 -0.00101 -0.00154 -0.01676 -0.01859 1.07347 D24 -2.99605 -0.00280 -0.00309 -0.04991 -0.05324 -3.04928 D25 -0.93168 -0.00135 -0.00120 -0.01246 -0.01315 -0.94483 D26 -3.11996 0.00007 -0.00023 -0.00192 -0.00258 -3.12254 D27 -0.92488 -0.00172 -0.00178 -0.03506 -0.03723 -0.96211 D28 1.13949 -0.00027 0.00011 0.00239 0.00285 1.14234 D29 0.87982 0.00523 0.00823 0.09282 0.09765 0.97747 D30 -2.48800 0.00655 0.00913 0.14475 0.15064 -2.33735 D31 -3.04993 -0.00306 -0.00230 -0.08693 -0.08713 -3.13706 D32 -0.13457 -0.00174 -0.00140 -0.03499 -0.03413 -0.16870 D33 -1.08041 0.00254 0.00183 0.02874 0.03108 -1.04933 D34 1.83495 0.00386 0.00273 0.08067 0.08408 1.91903 D35 -0.83810 -0.00544 -0.00803 -0.08958 -0.09485 -0.93295 D36 -2.95872 -0.00427 -0.00630 -0.07997 -0.08275 -3.04147 D37 1.31885 -0.00518 -0.00656 -0.09542 -0.09931 1.21955 D38 3.07008 0.00303 0.00237 0.08461 0.08495 -3.12816 D39 0.94945 0.00419 0.00411 0.09421 0.09705 1.04650 D40 -1.05616 0.00329 0.00384 0.07876 0.08049 -0.97567 D41 1.10207 -0.00118 -0.00368 -0.01722 -0.02103 1.08103 D42 -1.01856 -0.00002 -0.00194 -0.00761 -0.00893 -1.02749 D43 -3.02417 -0.00092 -0.00220 -0.02306 -0.02549 -3.04966 D44 -1.18539 0.00066 0.00228 0.01489 0.01650 -1.16889 D45 1.00969 -0.00113 0.00073 -0.01824 -0.01815 0.99154 D46 3.03343 -0.00080 0.00039 -0.02255 -0.02359 3.00984 D47 2.99629 0.00280 0.00308 0.04984 0.05318 3.04947 D48 -1.09182 0.00101 0.00154 0.01670 0.01853 -1.07329 D49 0.93192 0.00134 0.00119 0.01239 0.01309 0.94501 D50 0.92515 0.00172 0.00178 0.03498 0.03715 0.96230 D51 3.12023 -0.00007 0.00023 0.00184 0.00250 3.12273 D52 -1.13922 0.00026 -0.00011 -0.00247 -0.00294 -1.14215 D53 -1.62812 0.00236 0.00440 0.07454 0.07958 -1.54854 D54 2.58722 0.00222 0.00314 0.07657 0.07943 2.66665 D55 0.46130 0.00172 0.00144 0.06715 0.06819 0.52949 D56 -0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00013 D57 2.03855 -0.00098 -0.00345 -0.00178 -0.00518 2.03337 D58 -2.16394 -0.00005 -0.00197 0.01375 0.01195 -2.15199 D59 -2.03868 0.00098 0.00345 0.00167 0.00507 -2.03361 D60 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00010 D61 2.08061 0.00093 0.00149 0.01549 0.01711 2.09772 D62 2.16381 0.00005 0.00197 -0.01386 -0.01207 2.15174 D63 -2.08078 -0.00093 -0.00149 -0.01556 -0.01717 -2.09794 D64 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00012 D65 -0.50224 -0.00200 -0.00167 -0.07454 -0.07609 -0.57832 D66 1.16098 -0.00025 -0.00303 -0.03275 -0.03525 1.12573 D67 1.62801 -0.00236 -0.00440 -0.07445 -0.07949 1.54852 D68 -0.46143 -0.00172 -0.00143 -0.06707 -0.06811 -0.52954 D69 -2.58735 -0.00222 -0.00314 -0.07649 -0.07935 -2.66670 D70 0.50231 0.00200 0.00167 0.07451 0.07605 0.57836 D71 -1.16067 0.00025 0.00303 0.03278 0.03527 -1.12539 D72 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D73 -2.05336 -0.00594 -0.00820 -0.11266 -0.11825 -2.17161 D74 2.10953 -0.00088 0.00219 -0.00665 -0.00565 2.10388 D75 2.05316 0.00594 0.00820 0.11251 0.11811 2.17127 D76 -0.00004 0.00000 0.00000 -0.00019 -0.00018 -0.00023 D77 -2.12034 0.00506 0.01039 0.10582 0.11242 -2.00792 D78 -2.10985 0.00089 -0.00219 0.00675 0.00574 -2.10410 D79 2.12013 -0.00506 -0.01039 -0.10595 -0.11255 2.00759 D80 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00011 D81 -1.93758 0.00080 -0.00062 0.03305 0.03330 -1.90429 D82 2.33879 -0.00599 -0.01015 -0.11088 -0.11953 2.21926 D83 0.13127 0.00092 0.00090 0.02520 0.02569 0.15696 D84 1.93782 -0.00079 0.00062 -0.03300 -0.03325 1.90457 D85 -0.13100 -0.00093 -0.00090 -0.02530 -0.02579 -0.15678 D86 -2.33864 0.00600 0.01015 0.11106 0.11972 -2.21892 D87 2.58568 -0.00003 -0.00028 -0.00164 -0.00273 2.58295 D88 -2.58599 0.00003 0.00028 0.00164 0.00273 -2.58326 D89 0.48994 0.00082 0.00033 0.00195 0.00141 0.49135 D90 1.60146 0.00087 0.00090 0.00523 0.00687 1.60832 D91 -1.60176 -0.00087 -0.00089 -0.00526 -0.00690 -1.60866 D92 -0.49025 -0.00082 -0.00033 -0.00198 -0.00144 -0.49168 D93 2.27222 0.00193 0.00113 0.05184 0.05293 2.32515 D94 -1.90790 0.00150 0.00061 0.04846 0.04905 -1.85885 D95 0.21625 0.00178 0.00168 0.04400 0.04559 0.26184 D96 -2.27233 -0.00192 -0.00113 -0.05181 -0.05290 -2.32523 D97 1.90779 -0.00150 -0.00061 -0.04842 -0.04901 1.85878 D98 -0.21636 -0.00178 -0.00168 -0.04396 -0.04555 -0.26191 Item Value Threshold Converged? Maximum Force 0.008875 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.296202 0.001800 NO RMS Displacement 0.064577 0.001200 NO Predicted change in Energy=-1.739633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704610 0.297557 -0.034665 2 6 0 -0.518861 0.915044 0.676730 3 6 0 -0.518714 -1.671931 0.677729 4 6 0 -1.704537 -1.055147 -0.034140 5 1 0 -2.391610 0.891613 -0.632403 6 1 0 -2.391436 -1.649733 -0.631467 7 6 0 -0.427462 0.396758 2.135452 8 1 0 0.505424 0.810123 2.529894 9 1 0 -1.243019 0.792833 2.747072 10 6 0 -0.427260 -1.152499 2.136034 11 1 0 0.505787 -1.565305 2.530694 12 1 0 -1.242641 -1.548334 2.748044 13 1 0 -0.533267 -2.766505 0.664062 14 1 0 -0.533602 2.009602 0.662194 15 6 0 0.762530 -1.162725 -0.083009 16 1 0 0.829007 -1.562733 -1.105333 17 6 0 0.762326 0.405676 -0.083424 18 1 0 0.828934 0.805052 -1.105991 19 6 0 2.570693 -0.378024 1.145977 20 1 0 3.639095 -0.377926 0.895415 21 1 0 2.448883 -0.377817 2.249986 22 8 0 1.971038 0.768738 0.579972 23 8 0 1.971381 -1.525192 0.580437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514389 0.000000 3 C 2.406811 2.586976 0.000000 4 C 1.352704 2.406827 1.514384 0.000000 5 H 1.087273 2.285075 3.434523 2.149386 0.000000 6 H 2.149381 3.434530 2.285077 1.087273 2.541346 7 C 2.519991 1.550756 2.532343 2.906213 3.429836 8 H 3.424024 2.119997 3.261896 3.864897 4.289472 9 H 2.862940 2.196739 3.298767 3.370930 3.570696 10 C 2.906238 2.532330 1.550750 2.520033 3.962487 11 H 3.864864 3.261782 2.120011 3.424057 4.943332 12 H 3.371083 3.298853 2.196714 2.863063 4.324453 13 H 3.353915 3.681599 1.094756 2.188174 4.303033 14 H 2.188143 1.094754 3.681596 3.353902 2.525485 15 C 2.867323 2.556616 1.574674 2.469894 3.804042 16 H 3.320576 3.336446 2.237763 2.797131 4.076745 17 C 2.469785 1.574398 2.556730 2.867376 3.238028 18 H 2.797166 2.237575 3.336654 3.320795 3.256329 19 C 4.486485 3.381946 3.381994 4.486509 5.422091 20 H 5.465941 4.359839 4.359956 5.465996 6.349438 21 H 4.788243 3.599185 3.599077 4.788205 5.774945 22 O 3.756352 2.496070 3.487877 4.148921 4.529642 23 O 4.148937 3.487883 2.496311 3.756464 5.132993 6 7 8 9 10 6 H 0.000000 7 C 3.962468 0.000000 8 H 4.943368 1.093953 0.000000 9 H 4.324294 1.093658 1.761965 0.000000 10 C 3.429911 1.549258 2.208373 2.196167 0.000000 11 H 4.289555 2.208362 2.375428 2.943800 1.093957 12 H 3.570869 2.196171 2.943745 2.341166 1.093658 13 H 2.525543 3.490332 4.165631 4.184683 2.186997 14 H 4.303003 2.187011 2.450843 2.516052 3.490328 15 C 3.238129 2.961357 3.284128 3.981933 2.517906 16 H 3.256282 3.990114 4.353163 4.968200 3.500422 17 C 3.804112 2.517754 2.656880 3.490417 2.961253 18 H 4.076999 3.500312 3.650253 4.374841 3.990082 19 C 5.422110 3.250890 2.755405 4.298699 3.250807 20 H 6.349501 4.321425 3.728656 5.351108 4.321382 21 H 5.774879 2.981015 2.294904 3.904825 2.980825 22 O 5.133007 2.882827 2.439659 3.876477 3.444461 23 O 4.529723 3.444766 3.376849 4.516627 2.883098 11 12 13 14 15 11 H 0.000000 12 H 1.761967 0.000000 13 H 2.450883 2.515976 0.000000 14 H 4.165523 4.184783 4.776108 0.000000 15 C 2.656958 3.490597 2.193015 3.506985 0.000000 16 H 3.650365 4.374980 2.536852 4.212177 1.099805 17 C 3.283930 3.981866 3.507140 2.192705 1.568401 18 H 4.352987 4.968243 4.212446 2.536518 2.218795 19 C 2.755161 4.298576 3.946093 3.946068 2.322847 20 H 3.728489 5.351022 4.813257 4.813116 3.138129 21 H 2.294461 3.904551 4.136932 4.137157 2.983745 22 O 3.376394 4.516314 4.333193 2.796378 2.372886 23 O 2.439892 3.876724 2.796625 4.333174 1.425786 16 17 18 19 20 16 H 0.000000 17 C 2.218869 0.000000 18 H 2.367785 1.099809 0.000000 19 C 3.083083 2.322888 3.082979 0.000000 20 H 3.647377 3.138146 3.647201 1.097390 0.000000 21 H 3.909756 2.983813 3.909731 1.110708 1.803182 22 O 3.095197 1.425796 2.036711 1.412449 2.048599 23 O 2.036725 2.372926 3.095039 1.412446 2.048585 21 22 23 21 H 0.000000 22 O 2.081315 0.000000 23 O 2.081315 2.293930 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.053941 -0.676237 -0.627543 2 6 0 0.822140 -1.293454 0.001012 3 6 0 0.822199 1.293521 0.001428 4 6 0 2.053976 0.676468 -0.627323 5 1 0 2.780245 -1.270491 -1.176640 6 1 0 2.780277 1.270855 -1.176279 7 6 0 0.630994 -0.774829 1.449920 8 1 0 -0.326786 -1.188019 1.779562 9 1 0 1.402654 -1.170838 2.116107 10 6 0 0.630916 0.774429 1.450144 11 1 0 -0.326951 1.187410 1.779810 12 1 0 1.402458 1.170329 2.116534 13 1 0 0.837771 2.388091 -0.011451 14 1 0 0.837727 -2.388017 -0.012237 15 6 0 -0.403923 0.784258 -0.845256 16 1 0 -0.400106 1.184039 -1.869821 17 6 0 -0.403857 -0.784143 -0.845311 18 1 0 -0.400239 -1.183746 -1.869950 19 6 0 -2.292180 0.000001 0.257034 20 1 0 -3.340888 -0.000058 -0.066194 21 1 0 -2.246354 0.000033 1.366796 22 8 0 -1.655250 -1.146945 -0.266271 23 8 0 -1.655380 1.146986 -0.266337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9998147 1.1846093 1.0867834 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.5136007655 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.72D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.000070 -0.019043 0.000018 Ang= 2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580463038 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0094 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 6 0.005578889 -0.013891602 -0.004149116 2 6 0.001317363 0.001544202 -0.006723665 3 6 0.001392125 -0.001511685 -0.006766760 4 6 0.005584261 0.013889054 -0.004154778 5 1 -0.002401561 0.000793392 0.004059392 6 1 -0.002403625 -0.000791611 0.004062423 7 6 0.003892508 0.001784407 -0.002425598 8 1 -0.000912767 -0.001882751 0.004940203 9 1 -0.001268146 0.000909295 -0.002114332 10 6 0.003890896 -0.001783947 -0.002427659 11 1 -0.000915743 0.001882990 0.004935897 12 1 -0.001267076 -0.000910026 -0.002109623 13 1 -0.000828042 0.000247640 -0.000230261 14 1 -0.000836053 -0.000242821 -0.000220426 15 6 -0.003074028 0.005971537 0.003614654 16 1 -0.004594598 -0.000799730 0.004322687 17 6 -0.002989369 -0.006023578 0.003558425 18 1 -0.004598368 0.000805824 0.004320978 19 6 0.001304499 0.000002595 0.002298793 20 1 0.000452069 0.000000688 0.001137405 21 1 0.000126815 0.000000188 -0.005187430 22 8 0.001281844 0.000204488 -0.000367941 23 8 0.001268107 -0.000198547 -0.000373269 ------------------------------------------------------------------- Cartesian Forces: Max 0.013891602 RMS 0.003778517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011135599 RMS 0.001682005 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-1.74D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 2.4000D+00 2.1284D+00 Trust test= 6.28D-01 RLast= 7.09D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00110 0.00175 0.00421 0.00495 Eigenvalues --- 0.01269 0.01340 0.01415 0.01423 0.01633 Eigenvalues --- 0.01809 0.02005 0.02107 0.02121 0.02635 Eigenvalues --- 0.02751 0.03071 0.03200 0.03499 0.03650 Eigenvalues --- 0.03997 0.04409 0.04459 0.04767 0.04972 Eigenvalues --- 0.05001 0.05719 0.05850 0.06375 0.06678 Eigenvalues --- 0.06956 0.08743 0.08963 0.10615 0.11034 Eigenvalues --- 0.11785 0.12222 0.12318 0.15214 0.16255 Eigenvalues --- 0.18272 0.18569 0.23254 0.23945 0.26793 Eigenvalues --- 0.27410 0.29565 0.30033 0.30648 0.32049 Eigenvalues --- 0.32439 0.32885 0.34275 0.35290 0.35324 Eigenvalues --- 0.35446 0.35521 0.36558 0.38192 0.38462 Eigenvalues --- 0.40861 0.41609 0.44825 RFO step: Lambda=-7.32181077D-03 EMin= 8.69962900D-04 Quartic linear search produced a step of -0.04442. Iteration 1 RMS(Cart)= 0.03422080 RMS(Int)= 0.00186082 Iteration 2 RMS(Cart)= 0.00171351 RMS(Int)= 0.00082329 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00082329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 -0.00165 -0.00093 0.01104 0.01032 2.87210 R2 2.55624 -0.01114 -0.00189 -0.02690 -0.02827 2.52797 R3 2.05465 -0.00028 0.00003 -0.00062 -0.00059 2.05406 R4 2.93050 -0.00141 -0.00104 0.01103 0.01017 2.94067 R5 2.06878 -0.00023 -0.00024 0.00128 0.00104 2.06983 R6 2.97518 -0.00802 0.00015 -0.10040 -0.10081 2.87437 R7 2.86177 -0.00165 -0.00093 0.01115 0.01044 2.87221 R8 2.93049 -0.00140 -0.00104 0.01121 0.01034 2.94084 R9 2.06879 -0.00023 -0.00024 0.00127 0.00103 2.06982 R10 2.97570 -0.00810 0.00012 -0.10407 -0.10453 2.87118 R11 2.05465 -0.00028 0.00003 -0.00063 -0.00059 2.05405 R12 2.06727 0.00008 -0.00028 0.00279 0.00284 2.07011 R13 2.06671 0.00009 0.00023 0.00006 0.00029 2.06701 R14 2.92767 -0.00020 -0.00014 0.00267 0.00136 2.92904 R15 4.33674 -0.00008 -0.00042 0.03752 0.03815 4.37489 R16 2.06728 0.00007 -0.00028 0.00279 0.00283 2.07011 R17 2.06671 0.00009 0.00023 0.00005 0.00028 2.06699 R18 4.33590 -0.00009 -0.00043 0.03676 0.03738 4.37328 R19 2.07833 -0.00400 -0.00052 -0.00926 -0.00977 2.06856 R20 2.96385 -0.00359 -0.00029 0.00757 0.00748 2.97133 R21 2.69434 0.00206 -0.00077 0.00684 0.00549 2.69984 R22 2.07834 -0.00400 -0.00052 -0.00928 -0.00980 2.06854 R23 2.69436 0.00206 -0.00077 0.00666 0.00531 2.69968 R24 2.07377 0.00018 0.00001 -0.00167 -0.00166 2.07211 R25 2.09893 -0.00232 -0.00042 -0.00545 -0.00614 2.09280 R26 2.66914 0.00022 0.00028 -0.00219 -0.00272 2.66642 R27 2.66914 0.00023 0.00028 -0.00226 -0.00280 2.66634 A1 1.99054 0.00135 0.00071 0.00043 0.00062 1.99116 A2 2.12964 -0.00097 -0.00049 -0.00046 -0.00280 2.12684 A3 2.14912 -0.00009 -0.00064 0.01569 0.01324 2.16236 A4 1.93024 -0.00013 0.00367 -0.04011 -0.03707 1.89317 A5 1.97240 0.00036 0.00207 -0.02637 -0.02534 1.94706 A6 1.85297 -0.00060 -0.00306 0.01433 0.01165 1.86461 A7 1.92563 -0.00037 0.00199 -0.02359 -0.02319 1.90244 A8 1.87347 -0.00054 -0.00246 0.02538 0.02342 1.89690 A9 1.90500 0.00125 -0.00361 0.05665 0.05293 1.95793 A10 1.93030 -0.00014 0.00367 -0.04046 -0.03744 1.89286 A11 1.97245 0.00036 0.00207 -0.02656 -0.02557 1.94688 A12 1.85285 -0.00059 -0.00306 0.01505 0.01238 1.86523 A13 1.92562 -0.00037 0.00199 -0.02373 -0.02335 1.90227 A14 1.87340 -0.00053 -0.00245 0.02598 0.02404 1.89744 A15 1.90509 0.00124 -0.00361 0.05609 0.05238 1.95747 A16 1.99052 0.00136 0.00070 0.00034 0.00054 1.99107 A17 2.14911 -0.00009 -0.00064 0.01572 0.01328 2.16239 A18 2.12965 -0.00097 -0.00049 -0.00044 -0.00277 2.12688 A19 1.83707 0.00161 -0.00018 0.04035 0.04227 1.87934 A20 1.94021 -0.00131 0.00035 -0.02786 -0.02839 1.91182 A21 1.91195 -0.00077 0.00034 -0.00472 -0.00453 1.90742 A22 1.87280 0.00007 -0.00068 0.00156 0.00155 1.87435 A23 1.95802 0.00005 0.00039 -0.00954 -0.01170 1.94631 A24 1.94126 0.00040 -0.00022 0.00152 0.00193 1.94318 A25 2.07441 -0.00074 0.00093 -0.04161 -0.04366 2.03075 A26 1.91197 -0.00077 0.00034 -0.00468 -0.00447 1.90750 A27 1.83709 0.00161 -0.00018 0.04022 0.04213 1.87922 A28 1.94018 -0.00130 0.00035 -0.02781 -0.02833 1.91185 A29 1.95800 0.00005 0.00039 -0.00956 -0.01173 1.94627 A30 1.94126 0.00039 -0.00022 0.00152 0.00193 1.94319 A31 1.87280 0.00007 -0.00068 0.00160 0.00159 1.87439 A32 2.07472 -0.00074 0.00094 -0.04145 -0.04352 2.03120 A33 1.96129 -0.00337 -0.00659 -0.05379 -0.06016 1.90112 A34 1.90011 0.00061 0.00022 0.00792 0.00810 1.90821 A35 1.96368 0.00097 0.00010 0.03483 0.03428 1.99796 A36 1.94279 0.00089 0.00458 0.01113 0.01553 1.95831 A37 1.86380 0.00090 0.00203 0.00645 0.00920 1.87299 A38 1.82808 0.00028 0.00004 -0.00223 -0.00246 1.82562 A39 1.90023 0.00060 0.00021 0.00725 0.00744 1.90767 A40 1.96136 -0.00336 -0.00660 -0.05439 -0.06077 1.90060 A41 1.96366 0.00097 0.00011 0.03477 0.03423 1.99789 A42 1.94268 0.00090 0.00459 0.01182 0.01619 1.95887 A43 1.82803 0.00029 0.00004 -0.00192 -0.00215 1.82588 A44 1.86376 0.00090 0.00203 0.00688 0.00963 1.87339 A45 1.91104 -0.00027 -0.00001 0.00103 0.00115 1.91220 A46 1.89839 0.00073 0.00001 0.00349 0.00337 1.90176 A47 1.89838 0.00073 0.00001 0.00355 0.00343 1.90181 A48 1.93007 -0.00012 0.00029 -0.00513 -0.00472 1.92536 A49 1.93008 -0.00013 0.00029 -0.00512 -0.00473 1.92535 A50 1.89528 -0.00091 -0.00060 0.00245 0.00171 1.89700 A51 1.08807 0.00004 0.00043 -0.01893 -0.02147 1.06661 A52 1.78667 -0.00013 -0.00295 0.06713 0.06528 1.85195 A53 1.78685 -0.00014 -0.00295 0.06686 0.06501 1.85186 A54 1.91731 0.00015 0.00053 -0.00861 -0.00886 1.90845 A55 1.91727 0.00015 0.00053 -0.00849 -0.00873 1.90854 D1 -0.97751 -0.00011 0.00434 -0.03759 -0.03365 -1.01117 D2 3.13708 0.00021 -0.00387 0.04395 0.03931 -3.10679 D3 1.04941 -0.00115 0.00138 -0.01988 -0.01860 1.03081 D4 2.33723 -0.00195 0.00669 -0.13586 -0.12904 2.20820 D5 0.16864 -0.00163 -0.00152 -0.05432 -0.05607 0.11257 D6 -1.91903 -0.00299 0.00373 -0.11815 -0.11398 -2.03301 D7 -0.00001 0.00000 0.00000 -0.00030 -0.00031 -0.00031 D8 -2.96618 -0.00177 0.00236 -0.09771 -0.09580 -3.06199 D9 2.96625 0.00176 -0.00236 0.09736 0.09545 3.06170 D10 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D11 3.04166 -0.00051 -0.00368 0.04106 0.03610 3.07777 D12 -1.21935 -0.00016 -0.00442 0.05193 0.04703 -1.17233 D13 0.93314 -0.00109 -0.00422 0.03163 0.02774 0.96087 D14 -1.04640 -0.00040 0.00431 -0.03941 -0.03580 -1.08220 D15 0.97577 -0.00006 0.00358 -0.02854 -0.02487 0.95089 D16 3.12826 -0.00098 0.00377 -0.04884 -0.04416 3.08409 D17 1.02753 0.00058 -0.00039 0.03070 0.02909 1.05662 D18 3.04970 0.00093 -0.00113 0.04157 0.04001 3.08971 D19 -1.08099 0.00000 -0.00093 0.02127 0.02072 -1.06027 D20 -0.99139 0.00161 -0.00080 0.01361 0.01264 -0.97874 D21 1.16905 0.00089 0.00074 -0.00335 -0.00220 1.16685 D22 -3.00969 0.00032 -0.00104 -0.00866 -0.01012 -3.01981 D23 1.07347 0.00089 0.00083 -0.01296 -0.01270 1.06076 D24 -3.04928 0.00016 0.00236 -0.02991 -0.02754 -3.07683 D25 -0.94483 -0.00040 0.00058 -0.03523 -0.03547 -0.98030 D26 -3.12254 0.00083 0.00011 0.00497 0.00501 -3.11753 D27 -0.96211 0.00010 0.00165 -0.01199 -0.00983 -0.97194 D28 1.14234 -0.00046 -0.00013 -0.01730 -0.01776 1.12458 D29 0.97747 0.00011 -0.00434 0.03811 0.03416 1.01163 D30 -2.33735 0.00195 -0.00669 0.13612 0.12928 -2.20807 D31 -3.13706 -0.00021 0.00387 -0.04405 -0.03939 3.10673 D32 -0.16870 0.00163 0.00152 0.05396 0.05573 -0.11297 D33 -1.04933 0.00114 -0.00138 0.01946 0.01818 -1.03116 D34 1.91903 0.00298 -0.00373 0.11747 0.11330 2.03233 D35 -0.93295 0.00108 0.00421 -0.03229 -0.02839 -0.96133 D36 -3.04147 0.00050 0.00368 -0.04165 -0.03668 -3.07815 D37 1.21955 0.00016 0.00441 -0.05251 -0.04760 1.17194 D38 -3.12816 0.00098 -0.00377 0.04880 0.04412 -3.08404 D39 1.04650 0.00040 -0.00431 0.03944 0.03583 1.08233 D40 -0.97567 0.00005 -0.00358 0.02858 0.02491 -0.95076 D41 1.08103 0.00001 0.00093 -0.02092 -0.02037 1.06066 D42 -1.02749 -0.00057 0.00040 -0.03029 -0.02866 -1.05615 D43 -3.04966 -0.00092 0.00113 -0.04115 -0.03959 -3.08924 D44 -1.16889 -0.00089 -0.00073 0.00340 0.00228 -1.16661 D45 0.99154 -0.00162 0.00081 -0.01354 -0.01257 0.97897 D46 3.00984 -0.00033 0.00105 0.00880 0.01029 3.02013 D47 3.04947 -0.00016 -0.00236 0.02971 0.02735 3.07682 D48 -1.07329 -0.00089 -0.00082 0.01277 0.01251 -1.06078 D49 0.94501 0.00040 -0.00058 0.03511 0.03537 0.98038 D50 0.96230 -0.00011 -0.00165 0.01191 0.00977 0.97208 D51 3.12273 -0.00083 -0.00011 -0.00503 -0.00507 3.11766 D52 -1.14215 0.00046 0.00013 0.01731 0.01779 -1.12437 D53 -1.54854 0.00108 -0.00353 0.09508 0.09042 -1.45812 D54 2.66665 0.00174 -0.00353 0.10615 0.10096 2.76761 D55 0.52949 0.00117 -0.00303 0.10919 0.10481 0.63430 D56 -0.00013 0.00001 0.00000 0.00039 0.00040 0.00026 D57 2.03337 0.00153 0.00023 0.04139 0.04254 2.07591 D58 -2.15199 0.00193 -0.00053 0.03794 0.03790 -2.11409 D59 -2.03361 -0.00153 -0.00023 -0.04075 -0.04189 -2.07550 D60 -0.00010 0.00000 0.00000 0.00025 0.00025 0.00014 D61 2.09772 0.00040 -0.00076 -0.00320 -0.00439 2.09333 D62 2.15174 -0.00193 0.00054 -0.03726 -0.03721 2.11453 D63 -2.09794 -0.00040 0.00076 0.00374 0.00493 -2.09301 D64 -0.00012 0.00000 0.00000 0.00029 0.00029 0.00017 D65 -0.57832 -0.00130 0.00338 -0.12079 -0.11670 -0.69502 D66 1.12573 -0.00138 0.00157 -0.08102 -0.07872 1.04701 D67 1.54852 -0.00108 0.00353 -0.09571 -0.09106 1.45746 D68 -0.52954 -0.00117 0.00303 -0.10978 -0.10542 -0.63495 D69 -2.66670 -0.00174 0.00352 -0.10677 -0.10158 -2.76827 D70 0.57836 0.00130 -0.00338 0.12105 0.11695 0.69532 D71 -1.12539 0.00138 -0.00157 0.08084 0.07853 -1.04686 D72 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D73 -2.17161 0.00324 0.00525 0.05604 0.06106 -2.11055 D74 2.10388 0.00160 0.00025 0.04344 0.04313 2.14701 D75 2.17127 -0.00324 -0.00525 -0.05514 -0.06014 2.11112 D76 -0.00023 0.00000 0.00001 0.00083 0.00085 0.00062 D77 -2.00792 -0.00164 -0.00499 -0.01176 -0.01708 -2.02500 D78 -2.10410 -0.00161 -0.00026 -0.04355 -0.04323 -2.14734 D79 2.00759 0.00164 0.00500 0.01242 0.01776 2.02535 D80 -0.00011 0.00000 0.00000 -0.00017 -0.00017 -0.00028 D81 -1.90429 -0.00127 -0.00148 0.01101 0.00936 -1.89493 D82 2.21926 0.00171 0.00531 0.05186 0.05697 2.27623 D83 0.15696 0.00015 -0.00114 0.03726 0.03611 0.19307 D84 1.90457 0.00126 0.00148 -0.01137 -0.00971 1.89486 D85 -0.15678 -0.00014 0.00115 -0.03697 -0.03581 -0.19260 D86 -2.21892 -0.00172 -0.00532 -0.05270 -0.05780 -2.27672 D87 2.58295 0.00000 0.00012 0.00075 0.00105 2.58400 D88 -2.58326 0.00000 -0.00012 -0.00043 -0.00072 -2.58399 D89 0.49135 -0.00065 -0.00006 -0.00103 -0.00090 0.49045 D90 1.60832 -0.00065 -0.00031 -0.00221 -0.00268 1.60565 D91 -1.60866 0.00065 0.00031 0.00261 0.00308 -1.60558 D92 -0.49168 0.00065 0.00006 0.00143 0.00131 -0.49038 D93 2.32515 0.00082 -0.00235 0.07104 0.06883 2.39399 D94 -1.85885 0.00087 -0.00218 0.07138 0.06949 -1.78936 D95 0.26184 0.00005 -0.00203 0.06342 0.06182 0.32366 D96 -2.32523 -0.00082 0.00235 -0.07114 -0.06894 -2.39417 D97 1.85878 -0.00087 0.00218 -0.07152 -0.06963 1.78915 D98 -0.26191 -0.00005 0.00202 -0.06356 -0.06196 -0.32387 Item Value Threshold Converged? Maximum Force 0.011136 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.144805 0.001800 NO RMS Displacement 0.034781 0.001200 NO Predicted change in Energy=-4.973762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668911 0.290133 -0.042747 2 6 0 -0.468930 0.910936 0.653379 3 6 0 -0.467885 -1.667175 0.653902 4 6 0 -1.668531 -1.047614 -0.042308 5 1 0 -2.411028 0.895909 -0.556345 6 1 0 -2.410276 -1.654169 -0.555517 7 6 0 -0.430618 0.397280 2.121795 8 1 0 0.473719 0.799378 2.591386 9 1 0 -1.288781 0.795158 2.671046 10 6 0 -0.430222 -1.152699 2.122142 11 1 0 0.474269 -1.554081 2.592050 12 1 0 -1.288268 -1.550776 2.671417 13 1 0 -0.527026 -2.760858 0.660839 14 1 0 -0.528576 2.004598 0.659570 15 6 0 0.769564 -1.164873 -0.070577 16 1 0 0.780453 -1.579080 -1.083758 17 6 0 0.769934 0.407484 -0.071433 18 1 0 0.780383 0.821145 -1.084834 19 6 0 2.590016 -0.378309 1.127416 20 1 0 3.664866 -0.378475 0.910538 21 1 0 2.432956 -0.377833 2.223682 22 8 0 2.005592 0.768008 0.548316 23 8 0 2.005382 -1.524963 0.549305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519849 0.000000 3 C 2.399758 2.578112 0.000000 4 C 1.337746 2.399779 1.519907 0.000000 5 H 1.086962 2.288100 3.436554 2.143086 0.000000 6 H 2.143097 3.436571 2.288175 1.086959 2.550079 7 C 2.496015 1.556135 2.533392 2.881577 3.367950 8 H 3.433490 2.157986 3.274805 3.864836 4.270748 9 H 2.786435 2.180949 3.287221 3.301864 3.418426 10 C 2.881468 2.533250 1.556224 2.495856 3.910841 11 H 3.864777 3.274810 2.157976 3.433357 4.923391 12 H 3.301593 3.286916 2.181042 2.786050 4.203011 13 H 3.332789 3.672262 1.095303 2.175467 4.289866 14 H 2.175547 1.095304 3.672279 3.332886 2.500253 15 C 2.839714 2.523285 1.519361 2.441077 3.820859 16 H 3.252237 3.283106 2.141395 2.713780 4.072995 17 C 2.441835 1.521053 2.522404 2.839766 3.254569 18 H 2.714214 2.142482 3.282242 3.252122 3.235737 19 C 4.467052 3.353210 3.352037 4.466704 5.428547 20 H 5.459393 4.337855 4.336617 5.459010 6.379051 21 H 4.733729 3.542277 3.541397 4.733446 5.728451 22 O 3.752291 2.480872 3.472658 4.140592 4.554466 23 O 4.140716 3.473710 2.479560 3.751734 5.156332 6 7 8 9 10 6 H 0.000000 7 C 3.910945 0.000000 8 H 4.923446 1.095456 0.000000 9 H 4.203292 1.093813 1.764304 0.000000 10 C 3.367780 1.549979 2.201796 2.198310 0.000000 11 H 4.270573 2.201765 2.353459 2.938283 1.095456 12 H 3.417996 2.198310 2.938406 2.345933 1.093806 13 H 2.500183 3.481023 4.171784 4.155292 2.175075 14 H 4.289966 2.175125 2.487783 2.467123 3.480994 15 C 3.253607 2.947415 3.321423 3.949050 2.499530 16 H 3.235031 3.955788 4.388374 4.900743 3.453307 17 C 3.820797 2.500336 2.707754 3.451056 2.947256 18 H 4.072795 3.453788 3.689052 4.288210 3.955543 19 C 5.427983 3.273310 2.829994 4.336459 3.272766 20 H 6.378406 4.340729 3.794207 5.386596 4.340179 21 H 5.727991 2.968373 2.315090 3.927768 2.967914 22 O 5.156091 2.923763 2.553772 3.919134 3.478395 23 O 4.553610 3.478770 3.452339 4.553708 2.923109 11 12 13 14 15 11 H 0.000000 12 H 1.764326 0.000000 13 H 2.487665 2.467025 0.000000 14 H 4.171855 4.155159 4.765457 0.000000 15 C 2.707077 3.449945 2.182494 3.501975 0.000000 16 H 3.688623 4.287394 2.479863 4.194698 1.094633 17 C 3.321039 3.948950 3.500960 2.184323 1.572358 18 H 4.388038 4.900484 4.193737 2.481306 2.230045 19 C 2.829131 4.335863 3.950973 3.952561 2.316876 20 H 3.793342 5.385956 4.828049 4.829801 3.156546 21 H 2.314241 3.927311 4.108866 4.110121 2.941076 22 O 3.451652 4.553441 4.345079 2.821974 2.376305 23 O 2.553031 3.918184 2.820101 4.346367 1.428693 16 17 18 19 20 16 H 0.000000 17 C 2.229652 0.000000 18 H 2.400225 1.094625 0.000000 19 C 3.099300 2.316767 3.099598 0.000000 20 H 3.706549 3.156364 3.706864 1.096512 0.000000 21 H 3.887534 2.941075 3.887779 1.107460 1.800542 22 O 3.110217 1.428607 2.042337 1.411011 2.049103 23 O 2.042125 2.376131 3.110507 1.410966 2.049099 21 22 23 21 H 0.000000 22 O 2.074233 0.000000 23 O 2.074190 2.292971 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.028842 -0.668075 -0.650447 2 6 0 0.791341 -1.289151 -0.023711 3 6 0 0.789873 1.288961 -0.022908 4 6 0 2.028233 0.669671 -0.649854 5 1 0 2.799035 -1.273672 -1.121128 6 1 0 2.797847 1.276407 -1.120008 7 6 0 0.669576 -0.775706 1.440224 8 1 0 -0.259921 -1.178001 1.857618 9 1 0 1.495204 -1.173536 2.037296 10 6 0 0.668924 0.774273 1.440752 11 1 0 -0.260867 1.175458 1.858560 12 1 0 1.494313 1.172397 2.037946 13 1 0 0.848357 2.382651 -0.012478 14 1 0 0.850705 -2.382804 -0.014285 15 6 0 -0.404335 0.786581 -0.816595 16 1 0 -0.357701 1.200928 -1.828703 17 6 0 -0.404415 -0.785776 -0.817678 18 1 0 -0.357202 -1.199296 -1.830090 19 6 0 -2.289796 -0.000416 0.275920 20 1 0 -3.350587 -0.000375 -0.001681 21 1 0 -2.195279 -0.001023 1.379339 22 8 0 -1.673236 -1.146567 -0.269188 23 8 0 -1.673434 1.146404 -0.267887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0156814 1.1896487 1.0884888 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 678.3896249813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000195 -0.005899 -0.000104 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 8161751 trying DSYEV. SCF Done: E(RB3LYP) = -500.582931748 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0091 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 6 0.004151899 0.000353942 -0.002696872 2 6 -0.015996948 0.006085394 0.011611566 3 6 -0.016645028 -0.006402646 0.012017250 4 6 0.004171760 -0.000334063 -0.002747449 5 1 -0.001103556 0.000454693 0.002328607 6 1 -0.001097001 -0.000456739 0.002326175 7 6 0.001451164 0.000513085 -0.000823309 8 1 -0.001280886 -0.000326020 0.001486744 9 1 -0.000206181 0.000180885 -0.000144543 10 6 0.001485235 -0.000517376 -0.000804210 11 1 -0.001290670 0.000324986 0.001498466 12 1 -0.000205251 -0.000184827 -0.000153633 13 1 0.002974239 0.000172664 -0.002510274 14 1 0.003023309 -0.000193610 -0.002545617 15 6 0.008867434 0.007967422 -0.008359141 16 1 0.001991042 0.001596370 -0.000843406 17 6 0.008201212 -0.007591800 -0.007904489 18 1 0.002014355 -0.001619856 -0.000835664 19 6 0.000268472 0.000002247 0.003676449 20 1 0.000303333 -0.000001928 0.000417905 21 1 0.000913757 0.000005108 -0.002747369 22 8 -0.001017299 0.000497195 -0.001137773 23 8 -0.000974391 -0.000525128 -0.001109413 ------------------------------------------------------------------- Cartesian Forces: Max 0.016645028 RMS 0.004568336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013314802 RMS 0.001632157 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.47D-03 DEPred=-4.97D-03 R= 4.96D-01 Trust test= 4.96D-01 RLast= 5.81D-01 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00109 0.00174 0.00420 0.00536 Eigenvalues --- 0.01154 0.01334 0.01382 0.01414 0.01757 Eigenvalues --- 0.01801 0.02001 0.02103 0.02494 0.02624 Eigenvalues --- 0.02734 0.03064 0.03200 0.03648 0.03967 Eigenvalues --- 0.03988 0.04350 0.04456 0.04772 0.04925 Eigenvalues --- 0.04952 0.05714 0.05831 0.06363 0.06661 Eigenvalues --- 0.06783 0.08657 0.08981 0.10957 0.11589 Eigenvalues --- 0.12041 0.12296 0.14968 0.15106 0.17807 Eigenvalues --- 0.18507 0.18564 0.23109 0.23857 0.26929 Eigenvalues --- 0.27289 0.29536 0.30053 0.30559 0.32108 Eigenvalues --- 0.32436 0.32911 0.34271 0.35284 0.35310 Eigenvalues --- 0.35439 0.35501 0.36434 0.38192 0.38360 Eigenvalues --- 0.40731 0.41444 0.43515 RFO step: Lambda=-3.85844311D-03 EMin= 8.75639734D-04 Quartic linear search produced a step of -0.25706. Iteration 1 RMS(Cart)= 0.02014648 RMS(Int)= 0.00057851 Iteration 2 RMS(Cart)= 0.00051739 RMS(Int)= 0.00017182 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87210 -0.00178 -0.00265 -0.01157 -0.01423 2.85787 R2 2.52797 0.00187 0.00727 -0.01237 -0.00499 2.52298 R3 2.05406 -0.00009 0.00015 -0.00061 -0.00046 2.05360 R4 2.94067 0.00019 -0.00261 0.00103 -0.00159 2.93908 R5 2.06983 -0.00037 -0.00027 -0.00247 -0.00273 2.06709 R6 2.87437 0.01271 0.02591 0.05287 0.07864 2.95302 R7 2.87221 -0.00182 -0.00268 -0.01262 -0.01520 2.85700 R8 2.94084 0.00015 -0.00266 -0.00082 -0.00343 2.93740 R9 2.06982 -0.00035 -0.00027 -0.00249 -0.00276 2.06707 R10 2.87118 0.01331 0.02687 0.08498 0.11176 2.98294 R11 2.05405 -0.00010 0.00015 -0.00054 -0.00039 2.05367 R12 2.07011 -0.00024 -0.00073 0.00203 0.00128 2.07139 R13 2.06701 0.00015 -0.00008 0.00147 0.00139 2.06840 R14 2.92904 0.00123 -0.00035 0.00787 0.00753 2.93657 R15 4.37489 0.00101 -0.00981 0.03403 0.02435 4.39923 R16 2.07011 -0.00019 -0.00073 0.00192 0.00121 2.07132 R17 2.06699 0.00015 -0.00007 0.00162 0.00155 2.06854 R18 4.37328 0.00110 -0.00961 0.04264 0.03308 4.40637 R19 2.06856 0.00020 0.00251 -0.00793 -0.00542 2.06314 R20 2.97133 -0.00528 -0.00192 -0.02774 -0.02991 2.94142 R21 2.69984 -0.00082 -0.00141 -0.00337 -0.00480 2.69504 R22 2.06854 0.00018 0.00252 -0.00768 -0.00516 2.06338 R23 2.69968 -0.00081 -0.00137 -0.00171 -0.00314 2.69653 R24 2.07211 0.00022 0.00043 -0.00043 -0.00001 2.07210 R25 2.09280 -0.00104 0.00158 -0.01224 -0.01061 2.08218 R26 2.66642 0.00075 0.00070 -0.00131 -0.00062 2.66580 R27 2.66634 0.00069 0.00072 -0.00022 0.00055 2.66689 A1 1.99116 0.00055 -0.00016 0.01025 0.01018 2.00134 A2 2.12684 -0.00070 0.00072 -0.00917 -0.00905 2.11779 A3 2.16236 0.00021 -0.00340 0.00565 0.00165 2.16402 A4 1.89317 -0.00019 0.00953 -0.00615 0.00328 1.89645 A5 1.94706 0.00088 0.00651 0.01802 0.02403 1.97109 A6 1.86461 -0.00038 -0.00299 -0.01453 -0.01758 1.84704 A7 1.90244 0.00120 0.00596 0.02417 0.03031 1.93275 A8 1.89690 -0.00028 -0.00602 0.00577 -0.00022 1.89668 A9 1.95793 -0.00126 -0.01361 -0.02774 -0.04123 1.91670 A10 1.89286 -0.00012 0.00962 -0.00241 0.00701 1.89987 A11 1.94688 0.00087 0.00657 0.02042 0.02625 1.97313 A12 1.86523 -0.00047 -0.00318 -0.02092 -0.02415 1.84107 A13 1.90227 0.00120 0.00600 0.02654 0.03252 1.93478 A14 1.89744 -0.00036 -0.00618 -0.00025 -0.00642 1.89102 A15 1.95747 -0.00116 -0.01346 -0.02410 -0.03732 1.92015 A16 1.99107 0.00051 -0.00014 0.01133 0.01130 2.00237 A17 2.16239 0.00023 -0.00341 0.00534 0.00121 2.16359 A18 2.12688 -0.00067 0.00071 -0.00967 -0.00968 2.11720 A19 1.87934 0.00038 -0.01087 0.04694 0.03608 1.91542 A20 1.91182 -0.00033 0.00730 -0.02990 -0.02262 1.88920 A21 1.90742 0.00035 0.00116 0.00514 0.00636 1.91378 A22 1.87435 0.00000 -0.00040 -0.00316 -0.00342 1.87093 A23 1.94631 -0.00038 0.00301 -0.01311 -0.01060 1.93572 A24 1.94318 -0.00002 -0.00050 -0.00490 -0.00539 1.93780 A25 2.03075 0.00031 0.01122 -0.03682 -0.02564 2.00511 A26 1.90750 0.00032 0.00115 0.00438 0.00556 1.91306 A27 1.87922 0.00044 -0.01083 0.04765 0.03684 1.91606 A28 1.91185 -0.00037 0.00728 -0.02973 -0.02246 1.88939 A29 1.94627 -0.00042 0.00301 -0.01248 -0.00993 1.93634 A30 1.94319 0.00002 -0.00050 -0.00498 -0.00545 1.93774 A31 1.87439 0.00001 -0.00041 -0.00380 -0.00412 1.87027 A32 2.03120 0.00029 0.01119 -0.03855 -0.02717 2.00403 A33 1.90112 0.00234 0.01547 -0.02978 -0.01432 1.88680 A34 1.90821 -0.00009 -0.00208 0.00038 -0.00172 1.90650 A35 1.99796 -0.00203 -0.00881 0.00709 -0.00166 1.99630 A36 1.95831 -0.00145 -0.00399 0.00968 0.00572 1.96403 A37 1.87299 0.00001 -0.00236 0.00925 0.00672 1.87971 A38 1.82562 0.00105 0.00063 0.00571 0.00641 1.83203 A39 1.90767 0.00004 -0.00191 0.00572 0.00379 1.91146 A40 1.90060 0.00230 0.01562 -0.02316 -0.00754 1.89306 A41 1.99789 -0.00201 -0.00880 0.00700 -0.00179 1.99609 A42 1.95887 -0.00150 -0.00416 0.00383 -0.00023 1.95864 A43 1.82588 0.00097 0.00055 0.00323 0.00389 1.82977 A44 1.87339 0.00002 -0.00248 0.00485 0.00226 1.87565 A45 1.91220 -0.00051 -0.00030 -0.00125 -0.00158 1.91062 A46 1.90176 0.00006 -0.00087 0.00422 0.00338 1.90514 A47 1.90181 0.00002 -0.00088 0.00371 0.00284 1.90465 A48 1.92536 0.00069 0.00121 -0.00189 -0.00074 1.92462 A49 1.92535 0.00074 0.00122 -0.00181 -0.00062 1.92473 A50 1.89700 -0.00102 -0.00044 -0.00283 -0.00320 1.89380 A51 1.06661 -0.00041 0.00552 -0.02095 -0.01589 1.05071 A52 1.85195 0.00158 -0.01678 0.06498 0.04835 1.90030 A53 1.85186 0.00163 -0.01671 0.06619 0.04959 1.90145 A54 1.90845 -0.00066 0.00228 -0.01048 -0.00827 1.90017 A55 1.90854 -0.00069 0.00225 -0.01151 -0.00930 1.89923 D1 -1.01117 0.00066 0.00865 0.00767 0.01637 -0.99480 D2 -3.10679 -0.00124 -0.01010 -0.02935 -0.03962 3.13677 D3 1.03081 0.00004 0.00478 0.00361 0.00854 1.03935 D4 2.20820 -0.00031 0.03317 -0.08512 -0.05186 2.15633 D5 0.11257 -0.00222 0.01441 -0.12214 -0.10785 0.00472 D6 -2.03301 -0.00094 0.02930 -0.08918 -0.05969 -2.09270 D7 -0.00031 0.00003 0.00008 0.00322 0.00330 0.00298 D8 -3.06199 -0.00093 0.02463 -0.09425 -0.06980 -3.13179 D9 3.06170 0.00098 -0.02454 0.09742 0.07305 3.13475 D10 0.00003 0.00002 0.00001 -0.00005 -0.00005 -0.00002 D11 3.07777 -0.00078 -0.00928 0.00512 -0.00399 3.07377 D12 -1.17233 -0.00075 -0.01209 0.01150 -0.00058 -1.17291 D13 0.96087 -0.00076 -0.00713 -0.01034 -0.01745 0.94343 D14 -1.08220 0.00090 0.00920 0.03794 0.04724 -1.03496 D15 0.95089 0.00093 0.00639 0.04432 0.05065 1.00154 D16 3.08409 0.00092 0.01135 0.02248 0.03379 3.11788 D17 1.05662 -0.00008 -0.00748 0.02253 0.01514 1.07176 D18 3.08971 -0.00005 -0.01029 0.02891 0.01855 3.10826 D19 -1.06027 -0.00005 -0.00533 0.00707 0.00169 -1.05858 D20 -0.97874 0.00038 -0.00325 0.00285 -0.00030 -0.97904 D21 1.16685 0.00002 0.00056 -0.00359 -0.00300 1.16385 D22 -3.01981 0.00038 0.00260 -0.00953 -0.00672 -3.02653 D23 1.06076 -0.00019 0.00327 -0.00914 -0.00582 1.05495 D24 -3.07683 -0.00055 0.00708 -0.01558 -0.00852 -3.08535 D25 -0.98030 -0.00019 0.00912 -0.02153 -0.01223 -0.99254 D26 -3.11753 0.00032 -0.00129 0.00743 0.00589 -3.11165 D27 -0.97194 -0.00003 0.00253 0.00099 0.00319 -0.96875 D28 1.12458 0.00033 0.00457 -0.00496 -0.00053 1.12406 D29 1.01163 -0.00069 -0.00878 -0.01282 -0.02168 0.98995 D30 -2.20807 0.00030 -0.03323 0.08318 0.04980 -2.15827 D31 3.10673 0.00125 0.01013 0.03101 0.04136 -3.13510 D32 -0.11297 0.00224 -0.01433 0.12700 0.11284 -0.00013 D33 -1.03116 0.00004 -0.00467 -0.00022 -0.00504 -1.03619 D34 2.03233 0.00103 -0.02913 0.09578 0.06645 2.09878 D35 -0.96133 0.00080 0.00730 0.01707 0.02436 -0.93698 D36 -3.07815 0.00085 0.00943 0.00087 0.01011 -3.06803 D37 1.17194 0.00079 0.01224 -0.00524 0.00703 1.17898 D38 -3.08404 -0.00091 -0.01134 -0.02235 -0.03373 -3.11777 D39 1.08233 -0.00086 -0.00921 -0.03855 -0.04797 1.03436 D40 -0.95076 -0.00092 -0.00640 -0.04466 -0.05106 -1.00182 D41 1.06066 -0.00001 0.00524 -0.00912 -0.00384 1.05682 D42 -1.05615 0.00004 0.00737 -0.02533 -0.01809 -1.07424 D43 -3.08924 -0.00002 0.01018 -0.03143 -0.02117 -3.11041 D44 -1.16661 -0.00001 -0.00059 0.00195 0.00140 -1.16522 D45 0.97897 -0.00036 0.00323 -0.00491 -0.00170 0.97728 D46 3.02013 -0.00037 -0.00264 0.00700 0.00419 3.02432 D47 3.07682 0.00057 -0.00703 0.01607 0.00898 3.08580 D48 -1.06078 0.00021 -0.00322 0.00921 0.00588 -1.05490 D49 0.98038 0.00021 -0.00909 0.02112 0.01177 0.99215 D50 0.97208 0.00005 -0.00251 -0.00171 -0.00392 0.96815 D51 3.11766 -0.00031 0.00130 -0.00857 -0.00702 3.11065 D52 -1.12437 -0.00031 -0.00457 0.00334 -0.00113 -1.12550 D53 -1.45812 0.00008 -0.02324 0.06126 0.03792 -1.42019 D54 2.76761 0.00027 -0.02595 0.07344 0.04742 2.81503 D55 0.63430 0.00052 -0.02694 0.08973 0.06272 0.69701 D56 0.00026 -0.00005 -0.00010 -0.00399 -0.00407 -0.00381 D57 2.07591 0.00044 -0.01094 0.05019 0.03917 2.11508 D58 -2.11409 0.00019 -0.00974 0.03353 0.02375 -2.09034 D59 -2.07550 -0.00051 0.01077 -0.05740 -0.04648 -2.12199 D60 0.00014 -0.00001 -0.00006 -0.00322 -0.00323 -0.00309 D61 2.09333 -0.00026 0.00113 -0.01988 -0.01866 2.07467 D62 2.11453 -0.00024 0.00957 -0.04117 -0.03154 2.08298 D63 -2.09301 0.00026 -0.00127 0.01301 0.01171 -2.08131 D64 0.00017 0.00000 -0.00007 -0.00365 -0.00372 -0.00355 D65 -0.69502 -0.00061 0.03000 -0.09827 -0.06832 -0.76334 D66 1.04701 0.00039 0.02024 -0.05882 -0.03864 1.00837 D67 1.45746 -0.00005 0.02341 -0.05437 -0.03079 1.42667 D68 -0.63495 -0.00048 0.02710 -0.08272 -0.05550 -0.69046 D69 -2.76827 -0.00026 0.02611 -0.06631 -0.04008 -2.80836 D70 0.69532 0.00059 -0.03006 0.09520 0.06524 0.76056 D71 -1.04686 -0.00033 -0.02019 0.05778 0.03766 -1.00920 D72 -0.00005 -0.00001 -0.00002 0.00027 0.00027 0.00022 D73 -2.11055 -0.00196 -0.01570 0.02308 0.00734 -2.10321 D74 2.14701 -0.00181 -0.01109 0.01356 0.00250 2.14951 D75 2.11112 0.00193 0.01546 -0.03075 -0.01525 2.09588 D76 0.00062 -0.00002 -0.00022 -0.00794 -0.00818 -0.00755 D77 -2.02500 0.00013 0.00439 -0.01745 -0.01302 -2.03802 D78 -2.14734 0.00184 0.01111 -0.01172 -0.00060 -2.14794 D79 2.02535 -0.00011 -0.00457 0.01109 0.00647 2.03182 D80 -0.00028 0.00003 0.00004 0.00157 0.00163 0.00135 D81 -1.89493 0.00113 -0.00241 0.01564 0.01337 -1.88156 D82 2.27623 -0.00055 -0.01465 0.04230 0.02779 2.30402 D83 0.19307 0.00059 -0.00928 0.02390 0.01463 0.20770 D84 1.89486 -0.00107 0.00249 -0.01353 -0.01120 1.88366 D85 -0.19260 -0.00065 0.00921 -0.02665 -0.01748 -0.21008 D86 -2.27672 0.00058 0.01486 -0.03500 -0.02028 -2.29701 D87 2.58400 -0.00009 -0.00027 -0.00148 -0.00194 2.58206 D88 -2.58399 0.00006 0.00019 0.00001 0.00039 -2.58360 D89 0.49045 -0.00027 0.00023 -0.00473 -0.00466 0.48579 D90 1.60565 -0.00012 0.00069 -0.00324 -0.00233 1.60332 D91 -1.60558 0.00008 -0.00079 0.00118 0.00018 -1.60539 D92 -0.49038 0.00023 -0.00034 0.00267 0.00252 -0.48786 D93 2.39399 0.00023 -0.01769 0.04828 0.03056 2.42454 D94 -1.78936 0.00006 -0.01786 0.04825 0.03029 -1.75907 D95 0.32366 0.00076 -0.01589 0.04304 0.02705 0.35071 D96 -2.39417 -0.00022 0.01772 -0.04730 -0.02954 -2.42371 D97 1.78915 -0.00006 0.01790 -0.04698 -0.02901 1.76014 D98 -0.32387 -0.00072 0.01593 -0.04173 -0.02570 -0.34957 Item Value Threshold Converged? Maximum Force 0.013315 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.081981 0.001800 NO RMS Displacement 0.020233 0.001200 NO Predicted change in Energy=-2.628344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658862 0.288641 -0.044588 2 6 0 -0.478765 0.918215 0.661184 3 6 0 -0.486432 -1.680473 0.665972 4 6 0 -1.661247 -1.046461 -0.043650 5 1 0 -2.426168 0.897193 -0.515611 6 1 0 -2.430975 -1.652568 -0.513952 7 6 0 -0.439465 0.397489 2.126187 8 1 0 0.449330 0.788770 2.634571 9 1 0 -1.313790 0.791788 2.653560 10 6 0 -0.440722 -1.156473 2.128680 11 1 0 0.448766 -1.548183 2.635433 12 1 0 -1.313884 -1.547629 2.660462 13 1 0 -0.512388 -2.773800 0.644632 14 1 0 -0.502692 2.011591 0.639248 15 6 0 0.795925 -1.155601 -0.090164 16 1 0 0.789239 -1.572482 -1.099182 17 6 0 0.791378 0.400924 -0.087872 18 1 0 0.789881 0.815361 -1.098059 19 6 0 2.601588 -0.375248 1.115910 20 1 0 3.681885 -0.373181 0.928061 21 1 0 2.417723 -0.376580 2.202304 22 8 0 2.026658 0.769064 0.524274 23 8 0 2.031095 -1.521236 0.521863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512318 0.000000 3 C 2.399353 2.598703 0.000000 4 C 1.335104 2.398959 1.511862 0.000000 5 H 1.086719 2.275449 3.435561 2.141411 0.000000 6 H 2.141204 3.435258 2.274698 1.086753 2.549766 7 C 2.492195 1.555292 2.540149 2.878530 3.343021 8 H 3.445648 2.184576 3.293659 3.872399 4.266602 9 H 2.766267 2.163981 3.278277 3.282503 3.360378 10 C 2.880158 2.541519 1.554407 2.494154 3.892533 11 H 3.872793 3.292581 2.184232 3.446935 4.916725 12 H 3.287581 3.282517 2.163403 2.772012 4.159539 13 H 3.341852 3.692205 1.093844 2.185706 4.299409 14 H 2.184701 1.093858 3.692196 3.340700 2.505063 15 C 2.848489 2.547561 1.578503 2.460034 3.844067 16 H 3.251022 3.303073 2.180543 2.719508 4.096180 17 C 2.453193 1.562670 2.556030 2.848200 3.283572 18 H 2.717274 2.171399 3.312094 3.253642 3.269391 19 C 4.465304 3.371705 3.382591 4.468430 5.436847 20 H 5.468787 4.364623 4.376365 5.472348 6.403620 21 H 4.702083 3.527206 3.534765 4.704364 5.698494 22 O 3.759983 2.513590 3.512254 4.149616 4.574434 23 O 4.148771 3.502817 2.526670 3.765448 5.176132 6 7 8 9 10 6 H 0.000000 7 C 3.890910 0.000000 8 H 4.916247 1.096135 0.000000 9 H 4.154047 1.094549 1.763225 0.000000 10 C 3.345254 1.553964 2.198201 2.198514 0.000000 11 H 4.268774 2.198619 2.336953 2.929572 1.096095 12 H 3.366869 2.198532 2.927175 2.339426 1.094626 13 H 2.506084 3.501057 4.192453 4.170306 2.196198 14 H 4.298163 2.195520 2.526449 2.490632 3.501267 15 C 3.292333 2.974976 3.365246 3.971301 2.540190 16 H 3.273941 3.974104 4.430796 4.908724 3.479219 17 C 3.844728 2.533188 2.771122 3.478499 2.976014 18 H 4.099484 3.475869 3.748227 4.301236 3.976727 19 C 5.441938 3.296329 2.879841 4.365378 3.300253 20 H 6.409625 4.360615 3.835586 5.412140 4.364737 21 H 5.702286 2.961165 2.327975 3.936102 2.963843 22 O 5.178099 2.964111 2.634712 3.961435 3.517070 23 O 4.582601 3.515541 3.507370 4.591564 2.970655 11 12 13 14 15 11 H 0.000000 12 H 1.762827 0.000000 13 H 2.527695 2.491880 0.000000 14 H 4.190705 4.172694 4.785404 0.000000 15 C 2.775521 3.488685 2.206848 3.499935 0.000000 16 H 3.750181 4.307977 2.485616 4.187696 1.091766 17 C 3.366421 3.972697 3.509308 2.190335 1.556533 18 H 4.431891 4.912843 4.197018 2.473852 2.213725 19 C 2.884332 4.369330 3.958789 3.944713 2.307376 20 H 3.840418 5.416479 4.840995 4.825063 3.158754 21 H 2.331748 3.937786 4.093722 4.083543 2.914191 22 O 3.509469 4.592340 4.360405 2.820408 2.365708 23 O 2.640392 3.970288 2.837832 4.349106 1.426152 16 17 18 19 20 16 H 0.000000 17 C 2.217449 0.000000 18 H 2.387843 1.091896 0.000000 19 C 3.102356 2.308332 3.098627 0.000000 20 H 3.730340 3.160125 3.725786 1.096509 0.000000 21 H 3.870652 2.914518 3.868201 1.101844 1.794940 22 O 3.106389 1.426944 2.040521 1.410683 2.051230 23 O 2.042699 2.367145 3.102329 1.411256 2.051374 21 22 23 21 H 0.000000 22 O 2.069110 0.000000 23 O 2.069686 2.290306 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.011149 -0.674348 -0.679083 2 6 0 0.802680 -1.298337 -0.017760 3 6 0 0.816137 1.300325 -0.023713 4 6 0 2.016570 0.660736 -0.683724 5 1 0 2.795037 -1.286573 -1.116871 6 1 0 2.805647 1.263155 -1.125856 7 6 0 0.706814 -0.771182 1.442326 8 1 0 -0.202244 -1.158357 1.916899 9 1 0 1.558743 -1.165054 2.005460 10 6 0 0.711551 0.782770 1.438265 11 1 0 -0.196331 1.178571 1.907855 12 1 0 1.563953 1.174364 2.002422 13 1 0 0.845433 2.393492 -0.048657 14 1 0 0.824936 -2.391846 -0.034089 15 6 0 -0.436596 0.774916 -0.827626 16 1 0 -0.389149 1.187403 -1.837356 17 6 0 -0.435728 -0.781590 -0.818544 18 1 0 -0.395334 -1.200406 -1.826115 19 6 0 -2.290227 0.003654 0.309560 20 1 0 -3.362274 0.003078 0.079239 21 1 0 -2.149362 0.009304 1.402348 22 8 0 -1.695041 -1.144436 -0.254061 23 8 0 -1.694104 1.145836 -0.266375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010279 1.1748094 1.0789538 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.7520010297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.51D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.002316 -0.007692 0.001014 Ang= 0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584287499 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0093 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 6 -0.000182011 0.005540213 0.000177677 2 6 0.006433993 -0.002479558 0.000135522 3 6 0.011055765 0.004926140 -0.002677992 4 6 -0.000413331 -0.005775789 0.000674035 5 1 -0.000541075 -0.000197807 0.000140054 6 1 -0.000595111 0.000213270 0.000163451 7 6 -0.001596873 0.000312847 -0.000699819 8 1 -0.000932000 0.000919962 -0.001277888 9 1 0.000364922 -0.000337354 0.001153796 10 6 -0.002018811 -0.000299122 -0.000823646 11 1 -0.000845714 -0.000902268 -0.001359249 12 1 0.000337944 0.000382297 0.001226086 13 1 0.000351152 0.000194427 -0.000458860 14 1 -0.000031935 -0.000006717 -0.000170448 15 6 -0.009055660 -0.002945849 0.005064387 16 1 0.001815737 0.000244512 -0.001663188 17 6 -0.004363402 0.000040792 0.001871568 18 1 0.001475003 -0.000005669 -0.001658277 19 6 0.000853792 -0.000051199 0.002270475 20 1 0.000028146 0.000004390 -0.000172302 21 1 0.000524502 -0.000064091 0.000611654 22 8 -0.001136972 0.000426092 -0.001141937 23 8 -0.001528060 -0.000139518 -0.001385102 ------------------------------------------------------------------- Cartesian Forces: Max 0.011055765 RMS 0.002550212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007516321 RMS 0.000873995 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.36D-03 DEPred=-2.63D-03 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 3.5795D+00 1.1473D+00 Trust test= 5.16D-01 RLast= 3.82D-01 DXMaxT set to 2.13D+00 ITU= 1 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00109 0.00174 0.00415 0.00607 Eigenvalues --- 0.01095 0.01339 0.01414 0.01417 0.01752 Eigenvalues --- 0.01808 0.02007 0.02103 0.02418 0.02624 Eigenvalues --- 0.02736 0.03066 0.03204 0.03648 0.03998 Eigenvalues --- 0.04136 0.04461 0.04749 0.04942 0.04975 Eigenvalues --- 0.05517 0.05711 0.05842 0.06367 0.06663 Eigenvalues --- 0.07045 0.08657 0.09035 0.10848 0.11457 Eigenvalues --- 0.11860 0.12305 0.15079 0.15592 0.18046 Eigenvalues --- 0.18481 0.19073 0.23370 0.23888 0.26699 Eigenvalues --- 0.27209 0.29557 0.30047 0.30526 0.32030 Eigenvalues --- 0.32434 0.32883 0.34257 0.35286 0.35309 Eigenvalues --- 0.35443 0.35500 0.36340 0.38192 0.38347 Eigenvalues --- 0.40782 0.41576 0.43506 RFO step: Lambda=-1.54946588D-03 EMin= 8.76136974D-04 Quartic linear search produced a step of -0.29163. Iteration 1 RMS(Cart)= 0.03331342 RMS(Int)= 0.00128564 Iteration 2 RMS(Cart)= 0.00147595 RMS(Int)= 0.00048190 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00048190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 -0.00059 0.00415 -0.00647 -0.00193 2.85593 R2 2.52298 0.00329 0.00146 0.00783 0.00980 2.53278 R3 2.05360 0.00021 0.00013 0.00050 0.00063 2.05423 R4 2.93908 -0.00067 0.00046 -0.01490 -0.01466 2.92442 R5 2.06709 0.00000 0.00080 -0.00176 -0.00096 2.06613 R6 2.95302 -0.00333 -0.02293 0.20283 0.17940 3.13241 R7 2.85700 -0.00041 0.00443 0.00336 0.00785 2.86486 R8 2.93740 -0.00041 0.00100 0.00852 0.00984 2.94724 R9 2.06707 -0.00019 0.00080 -0.00141 -0.00060 2.06646 R10 2.98294 -0.00752 -0.03259 -0.18019 -0.21289 2.77005 R11 2.05367 0.00023 0.00011 -0.00039 -0.00028 2.05338 R12 2.07139 -0.00078 -0.00037 -0.00289 -0.00329 2.06810 R13 2.06840 0.00014 -0.00041 0.00139 0.00098 2.06938 R14 2.93657 0.00043 -0.00220 0.00496 0.00284 2.93941 R15 4.39923 -0.00001 -0.00710 0.05219 0.04518 4.44442 R16 2.07132 -0.00113 -0.00035 -0.00021 -0.00047 2.07085 R17 2.06854 0.00019 -0.00045 -0.00043 -0.00089 2.06766 R18 4.40637 -0.00073 -0.00965 -0.03496 -0.04445 4.36191 R19 2.06314 0.00143 0.00158 0.00441 0.00599 2.06913 R20 2.94142 0.00033 0.00872 -0.01299 -0.00473 2.93669 R21 2.69504 -0.00049 0.00140 0.00768 0.00892 2.70396 R22 2.06338 0.00153 0.00150 0.00063 0.00213 2.06552 R23 2.69653 -0.00046 0.00092 -0.00937 -0.00832 2.68821 R24 2.07210 0.00006 0.00000 0.00092 0.00092 2.07302 R25 2.08218 -0.00070 0.00310 -0.00493 -0.00179 2.08039 R26 2.66580 0.00067 0.00018 0.01306 0.01324 2.67905 R27 2.66689 0.00104 -0.00016 -0.00493 -0.00552 2.66136 A1 2.00134 -0.00086 -0.00297 0.00680 0.00410 2.00544 A2 2.11779 0.00083 0.00264 -0.00278 -0.00023 2.11756 A3 2.16402 0.00003 -0.00048 -0.00354 -0.00411 2.15991 A4 1.89645 -0.00032 -0.00096 0.01552 0.01319 1.90964 A5 1.97109 -0.00042 -0.00701 0.02589 0.01868 1.98977 A6 1.84704 -0.00009 0.00513 -0.03340 -0.02802 1.81901 A7 1.93275 -0.00011 -0.00884 0.03479 0.02579 1.95854 A8 1.89668 0.00062 0.00006 -0.03429 -0.03417 1.86251 A9 1.91670 0.00036 0.01202 -0.01377 -0.00160 1.91511 A10 1.89987 -0.00082 -0.00204 -0.03245 -0.03653 1.86333 A11 1.97313 -0.00041 -0.00766 -0.00064 -0.00765 1.96548 A12 1.84107 0.00054 0.00704 0.04076 0.04853 1.88960 A13 1.93478 -0.00003 -0.00948 0.00600 -0.00300 1.93178 A14 1.89102 0.00122 0.00187 0.04604 0.04817 1.93919 A15 1.92015 -0.00041 0.01088 -0.05591 -0.04520 1.87495 A16 2.00237 -0.00058 -0.00330 -0.00913 -0.01222 1.99015 A17 2.16359 -0.00013 -0.00035 0.00296 0.00284 2.16644 A18 2.11720 0.00072 0.00282 0.00624 0.00929 2.12649 A19 1.91542 -0.00030 -0.01052 0.00552 -0.00507 1.91036 A20 1.88920 0.00065 0.00660 0.00497 0.01159 1.90079 A21 1.91378 -0.00027 -0.00185 -0.00501 -0.00690 1.90688 A22 1.87093 -0.00044 0.00100 -0.00984 -0.00874 1.86219 A23 1.93572 0.00002 0.00309 0.00858 0.01186 1.94757 A24 1.93780 0.00036 0.00157 -0.00420 -0.00267 1.93513 A25 2.00511 0.00004 0.00748 -0.01248 -0.00562 1.99949 A26 1.91306 -0.00007 -0.00162 0.00424 0.00269 1.91575 A27 1.91606 -0.00079 -0.01074 0.00675 -0.00378 1.91228 A28 1.88939 0.00100 0.00655 -0.00338 0.00315 1.89254 A29 1.93634 0.00028 0.00290 -0.00425 -0.00147 1.93487 A30 1.93774 0.00013 0.00159 -0.00250 -0.00094 1.93680 A31 1.87027 -0.00055 0.00120 -0.00086 0.00032 1.87059 A32 2.00403 0.00018 0.00792 -0.00487 0.00291 2.00693 A33 1.88680 0.00084 0.00418 0.07616 0.08157 1.96838 A34 1.90650 0.00083 0.00050 0.03304 0.03308 1.93957 A35 1.99630 -0.00037 0.00048 -0.02080 -0.02013 1.97617 A36 1.96403 -0.00062 -0.00167 -0.05075 -0.05509 1.90895 A37 1.87971 -0.00043 -0.00196 -0.03341 -0.03663 1.84309 A38 1.83203 -0.00034 -0.00187 -0.01108 -0.01270 1.81933 A39 1.91146 0.00002 -0.00110 -0.03064 -0.03212 1.87933 A40 1.89306 0.00098 0.00220 -0.01969 -0.01723 1.87583 A41 1.99609 -0.00050 0.00052 -0.01399 -0.01338 1.98272 A42 1.95864 -0.00027 0.00007 0.02494 0.02435 1.98300 A43 1.82977 0.00020 -0.00114 0.01715 0.01573 1.84550 A44 1.87565 -0.00050 -0.00066 0.02547 0.02437 1.90002 A45 1.91062 -0.00011 0.00046 -0.00168 -0.00107 1.90955 A46 1.90514 -0.00003 -0.00099 -0.00296 -0.00394 1.90120 A47 1.90465 0.00024 -0.00083 0.00290 0.00214 1.90679 A48 1.92462 0.00065 0.00021 0.00369 0.00409 1.92871 A49 1.92473 0.00031 0.00018 0.00072 0.00054 1.92527 A50 1.89380 -0.00107 0.00093 -0.00270 -0.00182 1.89197 A51 1.05071 0.00018 0.00463 0.00093 0.00575 1.05646 A52 1.90030 -0.00081 -0.01410 -0.00135 -0.01557 1.88473 A53 1.90145 -0.00109 -0.01446 0.00026 -0.01453 1.88692 A54 1.90017 0.00044 0.00241 -0.00609 -0.00381 1.89636 A55 1.89923 0.00069 0.00271 0.00700 0.00961 1.90884 D1 -0.99480 -0.00107 -0.00477 0.02558 0.02134 -0.97346 D2 3.13677 -0.00041 0.01156 -0.04797 -0.03610 3.10066 D3 1.03935 -0.00055 -0.00249 -0.02406 -0.02623 1.01311 D4 2.15633 -0.00083 0.01512 -0.02794 -0.01274 2.14360 D5 0.00472 -0.00018 0.03145 -0.10149 -0.07018 -0.06546 D6 -2.09270 -0.00032 0.01741 -0.07758 -0.06031 -2.15302 D7 0.00298 -0.00022 -0.00096 -0.03958 -0.04077 -0.03779 D8 -3.13179 0.00008 0.02036 -0.05205 -0.03215 3.11925 D9 3.13475 -0.00046 -0.02130 0.01556 -0.00573 3.12901 D10 -0.00002 -0.00015 0.00001 0.00309 0.00288 0.00286 D11 3.07377 0.00088 0.00116 -0.03056 -0.02971 3.04406 D12 -1.17291 0.00056 0.00017 -0.03647 -0.03642 -1.20933 D13 0.94343 0.00123 0.00509 -0.04155 -0.03672 0.90670 D14 -1.03496 0.00005 -0.01378 0.03623 0.02254 -1.01242 D15 1.00154 -0.00027 -0.01477 0.03032 0.01583 1.01737 D16 3.11788 0.00040 -0.00985 0.02524 0.01552 3.13340 D17 1.07176 0.00083 -0.00442 0.01874 0.01408 1.08584 D18 3.10826 0.00051 -0.00541 0.01283 0.00737 3.11563 D19 -1.05858 0.00118 -0.00049 0.00775 0.00706 -1.05152 D20 -0.97904 -0.00052 0.00009 0.01936 0.01939 -0.95965 D21 1.16385 -0.00022 0.00088 0.01838 0.01914 1.18299 D22 -3.02653 -0.00048 0.00196 0.02771 0.02937 -2.99716 D23 1.05495 -0.00064 0.00170 0.00340 0.00528 1.06022 D24 -3.08535 -0.00033 0.00248 0.00242 0.00502 -3.08032 D25 -0.99254 -0.00059 0.00357 0.01174 0.01525 -0.97729 D26 -3.11165 -0.00016 -0.00172 0.01616 0.01463 -3.09701 D27 -0.96875 0.00014 -0.00093 0.01518 0.01438 -0.95437 D28 1.12406 -0.00011 0.00015 0.02450 0.02461 1.14867 D29 0.98995 0.00128 0.00632 0.04173 0.04709 1.03703 D30 -2.15827 0.00098 -0.01452 0.05383 0.03866 -2.11960 D31 -3.13510 0.00035 -0.01206 0.02507 0.01251 -3.12259 D32 -0.00013 0.00006 -0.03291 0.03716 0.00408 0.00396 D33 -1.03619 -0.00003 0.00147 -0.01721 -0.01594 -1.05213 D34 2.09878 -0.00032 -0.01938 -0.00511 -0.02437 2.07441 D35 -0.93698 -0.00161 -0.00710 -0.05697 -0.06368 -1.00065 D36 -3.06803 -0.00141 -0.00295 -0.05879 -0.06115 -3.12918 D37 1.17898 -0.00088 -0.00205 -0.05955 -0.06124 1.11774 D38 -3.11777 -0.00049 0.00984 -0.03743 -0.02762 3.13779 D39 1.03436 -0.00029 0.01399 -0.03925 -0.02509 1.00927 D40 -1.00182 0.00024 0.01489 -0.04002 -0.02518 -1.02700 D41 1.05682 -0.00076 0.00112 -0.00168 -0.00062 1.05620 D42 -1.07424 -0.00056 0.00527 -0.00350 0.00191 -1.07233 D43 -3.11041 -0.00003 0.00617 -0.00427 0.00182 -3.10859 D44 -1.16522 0.00018 -0.00041 0.01024 0.00935 -1.15587 D45 0.97728 0.00046 0.00050 0.01601 0.01766 0.99494 D46 3.02432 0.00037 -0.00122 0.01177 0.01134 3.03566 D47 3.08580 0.00027 -0.00262 0.00518 0.00066 3.08646 D48 -1.05490 0.00055 -0.00172 0.01095 0.00898 -1.04592 D49 0.99215 0.00046 -0.00343 0.00671 0.00265 0.99480 D50 0.96815 -0.00021 0.00114 0.00299 0.00302 0.97118 D51 3.11065 0.00006 0.00205 0.00876 0.01134 3.12198 D52 -1.12550 -0.00003 0.00033 0.00453 0.00501 -1.12048 D53 -1.42019 -0.00008 -0.01106 -0.05039 -0.06113 -1.48132 D54 2.81503 -0.00044 -0.01383 -0.05369 -0.06729 2.74774 D55 0.69701 -0.00061 -0.01829 -0.04740 -0.06545 0.63156 D56 -0.00381 0.00038 0.00119 0.05813 0.05937 0.05556 D57 2.11508 -0.00047 -0.01142 0.06664 0.05547 2.17055 D58 -2.09034 -0.00090 -0.00692 0.06116 0.05431 -2.03604 D59 -2.12199 0.00093 0.01356 0.04896 0.06264 -2.05935 D60 -0.00309 0.00008 0.00094 0.05747 0.05874 0.05564 D61 2.07467 -0.00035 0.00544 0.05199 0.05758 2.13224 D62 2.08298 0.00123 0.00920 0.05843 0.06763 2.15062 D63 -2.08131 0.00039 -0.00341 0.06694 0.06373 -2.01758 D64 -0.00355 -0.00004 0.00109 0.06146 0.06257 0.05902 D65 -0.76334 0.00058 0.01992 0.01587 0.03595 -0.72739 D66 1.00837 -0.00024 0.01127 0.01708 0.02821 1.03658 D67 1.42667 -0.00014 0.00898 -0.05403 -0.04494 1.38173 D68 -0.69046 0.00029 0.01619 -0.06107 -0.04485 -0.73530 D69 -2.80836 0.00032 0.01169 -0.05493 -0.04303 -2.85139 D70 0.76056 -0.00046 -0.01903 0.03055 0.01132 0.77188 D71 -1.00920 -0.00012 -0.01098 0.03205 0.02080 -0.98841 D72 0.00022 0.00005 -0.00008 -0.01052 -0.01071 -0.01048 D73 -2.10321 -0.00102 -0.00214 0.01900 0.01741 -2.08580 D74 2.14951 -0.00042 -0.00073 -0.03378 -0.03483 2.11468 D75 2.09588 0.00128 0.00445 0.07526 0.07816 2.17404 D76 -0.00755 0.00020 0.00239 0.10477 0.10628 0.09872 D77 -2.03802 0.00081 0.00380 0.05199 0.05404 -1.98398 D78 -2.14794 0.00024 0.00017 0.00276 0.00302 -2.14492 D79 2.03182 -0.00084 -0.00189 0.03228 0.03114 2.06296 D80 0.00135 -0.00023 -0.00047 -0.02050 -0.02110 -0.01975 D81 -1.88156 -0.00018 -0.00390 -0.00937 -0.01306 -1.89461 D82 2.30402 -0.00070 -0.00810 -0.06900 -0.07735 2.22667 D83 0.20770 0.00041 -0.00427 0.01220 0.00787 0.21557 D84 1.88366 -0.00016 0.00327 -0.01019 -0.00726 1.87640 D85 -0.21008 -0.00004 0.00510 0.02401 0.02930 -0.18078 D86 -2.29701 0.00040 0.00592 -0.02587 -0.02044 -2.31744 D87 2.58206 0.00019 0.00057 0.00296 0.00369 2.58575 D88 -2.58360 -0.00002 -0.00011 0.00373 0.00358 -2.58001 D89 0.48579 -0.00011 0.00136 0.00537 0.00669 0.49248 D90 1.60332 -0.00032 0.00068 0.00614 0.00658 1.60990 D91 -1.60539 0.00061 -0.00005 0.00592 0.00599 -1.59940 D92 -0.48786 0.00040 -0.00073 0.00669 0.00588 -0.48198 D93 2.42454 -0.00034 -0.00891 -0.01947 -0.02824 2.39631 D94 -1.75907 -0.00009 -0.00883 -0.02113 -0.02952 -1.78859 D95 0.35071 0.00001 -0.00789 -0.01970 -0.02751 0.32320 D96 -2.42371 0.00028 0.00862 0.00613 0.01476 -2.40895 D97 1.76014 0.00007 0.00846 0.00593 0.01439 1.77454 D98 -0.34957 -0.00024 0.00749 0.00266 0.01019 -0.33938 Item Value Threshold Converged? Maximum Force 0.007516 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.185629 0.001800 NO RMS Displacement 0.033867 0.001200 NO Predicted change in Energy=-1.228517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683011 0.288582 -0.033244 2 6 0 -0.526715 0.951035 0.679601 3 6 0 -0.426238 -1.641142 0.634619 4 6 0 -1.650804 -1.051317 -0.036836 5 1 0 -2.481574 0.874755 -0.480887 6 1 0 -2.415161 -1.678286 -0.487809 7 6 0 -0.445645 0.420958 2.131258 8 1 0 0.448641 0.823556 2.616914 9 1 0 -1.305971 0.796930 2.694870 10 6 0 -0.434052 -1.134317 2.109564 11 1 0 0.443522 -1.525387 2.636641 12 1 0 -1.318683 -1.539526 2.609979 13 1 0 -0.414157 -2.734109 0.601852 14 1 0 -0.546116 2.043452 0.638886 15 6 0 0.762643 -1.167351 -0.080074 16 1 0 0.823987 -1.552810 -1.103082 17 6 0 0.816440 0.385454 -0.110142 18 1 0 0.804522 0.804561 -1.119553 19 6 0 2.591037 -0.415550 1.127895 20 1 0 3.670395 -0.439944 0.933491 21 1 0 2.415252 -0.401977 2.214583 22 8 0 2.040467 0.741465 0.521238 23 8 0 1.989301 -1.549910 0.549498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511295 0.000000 3 C 2.397781 2.594513 0.000000 4 C 1.340291 2.405467 1.516017 0.000000 5 H 1.087053 2.274648 3.434893 2.144087 0.000000 6 H 2.147380 3.441279 2.284084 1.086604 2.553913 7 C 2.496732 1.547534 2.548050 2.884551 3.342789 8 H 3.442888 2.172729 3.281713 3.868489 4.264405 9 H 2.800568 2.166170 3.311006 3.316194 3.387260 10 C 2.859400 2.530231 1.559614 2.468685 3.865119 11 H 3.865348 3.302125 2.185858 3.429056 4.902637 12 H 3.234400 3.249071 2.169984 2.711878 4.090785 13 H 3.339162 3.687683 1.093525 2.183806 4.297724 14 H 2.196328 1.093347 3.686545 3.354776 2.523042 15 C 2.846605 2.593668 1.465845 2.416622 3.854321 16 H 3.289426 3.357320 2.142538 2.740979 4.148124 17 C 2.502510 1.657602 2.491186 2.856042 3.354663 18 H 2.762991 2.242901 3.251669 3.262695 3.348320 19 C 4.484588 3.433497 3.293834 4.444548 5.475805 20 H 5.488560 4.428884 4.279557 5.443387 6.447916 21 H 4.724972 3.583571 3.479350 4.692903 5.733629 22 O 3.791681 2.580586 3.431371 4.141376 4.633667 23 O 4.147954 3.549929 2.418760 3.720584 5.189356 6 7 8 9 10 6 H 0.000000 7 C 3.891700 0.000000 8 H 4.909163 1.094392 0.000000 9 H 4.181679 1.095068 1.756545 0.000000 10 C 3.311652 1.555469 2.206766 2.198304 0.000000 11 H 4.237645 2.198701 2.349031 2.908139 1.095848 12 H 3.289044 2.198832 2.950870 2.338032 1.094158 13 H 2.511203 3.506355 4.178741 4.200511 2.198392 14 H 4.314406 2.206752 2.527901 2.521560 3.503379 15 C 3.244340 2.978704 3.366905 3.979683 2.495533 16 H 3.299452 3.996084 4.430166 4.947974 3.475470 17 C 3.852908 2.572546 2.786404 3.541473 2.966569 18 H 4.114606 3.503975 3.753425 4.359365 3.964910 19 C 5.409900 3.305741 2.888325 4.371749 3.260593 20 H 6.370838 4.372366 3.848382 5.421857 4.325713 21 H 5.680209 2.978069 2.351884 3.938979 2.943787 22 O 5.169719 2.979202 2.632965 3.990789 3.487776 23 O 4.526784 3.509309 3.504452 4.579203 2.911900 11 12 13 14 15 11 H 0.000000 12 H 1.762463 0.000000 13 H 2.517339 2.505548 0.000000 14 H 4.207970 4.161706 4.779526 0.000000 15 C 2.758726 3.421522 2.074756 3.541046 0.000000 16 H 3.759127 4.286961 2.415630 4.224303 1.094938 17 C 3.366779 3.957696 3.428262 2.273006 1.554028 18 H 4.434859 4.890005 4.119538 2.539918 2.229509 19 C 2.849539 4.329642 3.831923 4.015912 2.316769 20 H 3.806786 5.376857 4.696461 4.902347 3.164088 21 H 2.308224 3.923343 4.005658 4.151222 2.929566 22 O 3.487661 4.566141 4.255737 2.898175 2.374445 23 O 2.597345 3.897235 2.679866 4.398702 1.430874 16 17 18 19 20 16 H 0.000000 17 C 2.177810 0.000000 18 H 2.357509 1.093025 0.000000 19 C 3.064814 2.307279 3.119508 0.000000 20 H 3.672620 3.148890 3.738584 1.096997 0.000000 21 H 3.855313 2.929265 3.894438 1.100898 1.793885 22 O 3.062995 1.422542 2.055174 1.417690 2.054835 23 O 2.022124 2.357194 3.119771 1.408333 2.050745 21 22 23 21 H 0.000000 22 O 2.077340 0.000000 23 O 2.066807 2.292121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.051568 -0.579395 -0.697015 2 6 0 0.884098 -1.306522 -0.070666 3 6 0 0.717379 1.281200 0.015364 4 6 0 1.984267 0.757629 -0.632074 5 1 0 2.883449 -1.121496 -1.139491 6 1 0 2.750178 1.425949 -1.016050 7 6 0 0.727978 -0.856629 1.401775 8 1 0 -0.175072 -1.305936 1.826413 9 1 0 1.573385 -1.241270 1.981874 10 6 0 0.676358 0.696863 1.460792 11 1 0 -0.232647 1.038062 1.968902 12 1 0 1.528131 1.096019 2.019664 13 1 0 0.677913 2.373753 0.039185 14 1 0 0.933958 -2.394435 -0.167454 15 6 0 -0.427430 0.817669 -0.774099 16 1 0 -0.455727 1.255486 -1.777296 17 6 0 -0.439002 -0.732175 -0.887474 18 1 0 -0.373513 -1.096508 -1.915907 19 6 0 -2.284685 -0.041207 0.312341 20 1 0 -3.355157 -0.032483 0.072725 21 1 0 -2.154566 -0.108410 1.403454 22 8 0 -1.678755 -1.150675 -0.329355 23 8 0 -1.689184 1.136509 -0.179356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084238 1.1806963 1.0825947 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7686674185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.30D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999492 -0.029643 0.001169 -0.011647 Ang= -3.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.576854566 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0092 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 6 -0.001276439 0.001846652 0.002810309 2 6 0.027371928 -0.014389454 -0.017473847 3 6 -0.034586819 -0.018590950 0.018886994 4 6 0.001578243 0.001614831 -0.003399160 5 1 -0.000582727 -0.000256096 0.000175732 6 1 0.000001675 0.000125279 -0.000017814 7 6 -0.003480113 0.000116223 -0.000783133 8 1 0.000638519 0.000004344 -0.000780376 9 1 -0.000158458 -0.000337427 0.000704900 10 6 0.003012259 0.000161793 0.000674085 11 1 -0.000879328 -0.000633580 -0.000514721 12 1 0.000335149 -0.000029804 -0.000035831 13 1 -0.004568316 -0.001968308 0.003279176 14 1 0.000254083 -0.000750980 -0.000281910 15 6 0.037835100 0.023694906 -0.022610243 16 1 -0.004238657 -0.003267113 0.000484677 17 6 -0.025990919 0.015144787 0.019253589 18 1 0.002091207 -0.000681062 0.000016386 19 6 0.000658698 0.001074527 -0.000377153 20 1 -0.000111420 0.000102990 -0.000074699 21 1 -0.000013429 0.001095835 0.000890576 22 8 -0.001798643 -0.002554591 -0.001859875 23 8 0.003908407 -0.001522803 0.001032339 ------------------------------------------------------------------- Cartesian Forces: Max 0.037835100 RMS 0.010144647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033411373 RMS 0.003651903 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 7.43D-03 DEPred=-1.23D-03 R=-6.05D+00 Trust test=-6.05D+00 RLast= 4.89D-01 DXMaxT set to 1.06D+00 ITU= -1 1 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88122. Iteration 1 RMS(Cart)= 0.02994282 RMS(Int)= 0.00062919 Iteration 2 RMS(Cart)= 0.00075139 RMS(Int)= 0.00005196 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00005196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85593 0.00153 0.00170 0.00000 0.00166 2.85760 R2 2.53278 0.00029 -0.00864 0.00000 -0.00870 2.52408 R3 2.05423 0.00022 -0.00056 0.00000 -0.00056 2.05368 R4 2.92442 0.00139 0.01292 0.00000 0.01294 2.93736 R5 2.06613 -0.00074 0.00085 0.00000 0.00085 2.06698 R6 3.13241 -0.02175 -0.15809 0.00000 -0.15803 2.97438 R7 2.86486 -0.00118 -0.00692 0.00000 -0.00693 2.85793 R8 2.94724 -0.00243 -0.00867 0.00000 -0.00871 2.93853 R9 2.06646 0.00182 0.00053 0.00000 0.00053 2.06699 R10 2.77005 0.03341 0.18761 0.00000 0.18763 2.95768 R11 2.05338 -0.00007 0.00025 0.00000 0.00025 2.05363 R12 2.06810 -0.00191 0.00290 0.00000 0.00290 2.07101 R13 2.06938 0.00037 -0.00086 0.00000 -0.00086 2.06851 R14 2.93941 -0.00050 -0.00251 0.00000 -0.00250 2.93691 R15 4.44442 -0.00387 -0.03982 0.00000 -0.03984 4.40458 R16 2.07085 0.00235 0.00041 0.00000 0.00040 2.07125 R17 2.06766 -0.00028 0.00078 0.00000 0.00078 2.06844 R18 4.36191 0.00590 0.03917 0.00000 0.03915 4.40106 R19 2.06913 0.00046 -0.00528 0.00000 -0.00528 2.06385 R20 2.93669 -0.00110 0.00417 0.00000 0.00423 2.94091 R21 2.70396 0.00073 -0.00786 0.00000 -0.00784 2.69612 R22 2.06552 -0.00030 -0.00188 0.00000 -0.00188 2.06364 R23 2.68821 -0.00017 0.00733 0.00000 0.00732 2.69554 R24 2.07302 -0.00010 -0.00081 0.00000 -0.00081 2.07221 R25 2.08039 0.00097 0.00158 0.00000 0.00157 2.08196 R26 2.67905 0.00153 -0.01167 0.00000 -0.01166 2.66738 R27 2.66136 -0.00280 0.00487 0.00000 0.00492 2.66628 A1 2.00544 0.00183 -0.00361 0.00000 -0.00364 2.00180 A2 2.11756 -0.00040 0.00020 0.00000 0.00024 2.11780 A3 2.15991 -0.00143 0.00362 0.00000 0.00366 2.16357 A4 1.90964 -0.00279 -0.01162 0.00000 -0.01147 1.89817 A5 1.98977 -0.00029 -0.01646 0.00000 -0.01641 1.97335 A6 1.81901 0.00444 0.02470 0.00000 0.02467 1.84368 A7 1.95854 -0.00002 -0.02273 0.00000 -0.02270 1.93584 A8 1.86251 0.00334 0.03011 0.00000 0.03010 1.89261 A9 1.91511 -0.00412 0.00141 0.00000 0.00139 1.91650 A10 1.86333 0.00390 0.03219 0.00000 0.03242 1.89576 A11 1.96548 -0.00041 0.00674 0.00000 0.00671 1.97219 A12 1.88960 -0.00383 -0.04277 0.00000 -0.04284 1.84676 A13 1.93178 -0.00102 0.00265 0.00000 0.00261 1.93439 A14 1.93919 -0.00501 -0.04245 0.00000 -0.04249 1.89671 A15 1.87495 0.00600 0.03983 0.00000 0.03984 1.91479 A16 1.99015 -0.00188 0.01077 0.00000 0.01075 2.00090 A17 2.16644 0.00080 -0.00250 0.00000 -0.00249 2.16394 A18 2.12649 0.00110 -0.00819 0.00000 -0.00817 2.11832 A19 1.91036 -0.00310 0.00446 0.00000 0.00445 1.91481 A20 1.90079 0.00246 -0.01021 0.00000 -0.01021 1.89058 A21 1.90688 0.00130 0.00608 0.00000 0.00608 1.91296 A22 1.86219 -0.00066 0.00770 0.00000 0.00768 1.86987 A23 1.94757 0.00180 -0.01045 0.00000 -0.01043 1.93714 A24 1.93513 -0.00185 0.00235 0.00000 0.00235 1.93748 A25 1.99949 0.00130 0.00495 0.00000 0.00505 2.00454 A26 1.91575 -0.00077 -0.00237 0.00000 -0.00238 1.91337 A27 1.91228 0.00302 0.00333 0.00000 0.00329 1.91557 A28 1.89254 -0.00241 -0.00278 0.00000 -0.00277 1.88977 A29 1.93487 -0.00172 0.00130 0.00000 0.00134 1.93621 A30 1.93680 0.00094 0.00083 0.00000 0.00082 1.93763 A31 1.87059 0.00101 -0.00029 0.00000 -0.00029 1.87030 A32 2.00693 -0.00060 -0.00256 0.00000 -0.00253 2.00441 A33 1.96838 -0.00068 -0.07188 0.00000 -0.07202 1.89635 A34 1.93957 -0.00548 -0.02915 0.00000 -0.02910 1.91047 A35 1.97617 -0.00041 0.01774 0.00000 0.01773 1.99389 A36 1.90895 0.00380 0.04854 0.00000 0.04883 1.95778 A37 1.84309 0.00011 0.03228 0.00000 0.03241 1.87550 A38 1.81933 0.00339 0.01119 0.00000 0.01117 1.83050 A39 1.87933 0.00505 0.02831 0.00000 0.02835 1.90768 A40 1.87583 -0.00134 0.01518 0.00000 0.01515 1.89098 A41 1.98272 0.00107 0.01179 0.00000 0.01179 1.99450 A42 1.98300 -0.00182 -0.02146 0.00000 -0.02139 1.96160 A43 1.84550 -0.00328 -0.01386 0.00000 -0.01384 1.83167 A44 1.90002 0.00036 -0.02148 0.00000 -0.02143 1.87859 A45 1.90955 0.00043 0.00094 0.00000 0.00093 1.91047 A46 1.90120 0.00164 0.00347 0.00000 0.00347 1.90467 A47 1.90679 -0.00174 -0.00188 0.00000 -0.00189 1.90490 A48 1.92871 -0.00245 -0.00361 0.00000 -0.00363 1.92509 A49 1.92527 0.00190 -0.00048 0.00000 -0.00044 1.92484 A50 1.89197 0.00021 0.00161 0.00000 0.00161 1.89358 A51 1.05646 -0.00030 -0.00507 0.00000 -0.00505 1.05141 A52 1.88473 -0.00121 0.01372 0.00000 0.01372 1.89845 A53 1.88692 0.00235 0.01280 0.00000 0.01283 1.89975 A54 1.89636 0.00153 0.00336 0.00000 0.00339 1.89974 A55 1.90884 -0.00181 -0.00846 0.00000 -0.00845 1.90039 D1 -0.97346 -0.00091 -0.01881 0.00000 -0.01886 -0.99232 D2 3.10066 0.00162 0.03182 0.00000 0.03180 3.13246 D3 1.01311 0.00391 0.02312 0.00000 0.02308 1.03620 D4 2.14360 -0.00100 0.01122 0.00000 0.01121 2.15481 D5 -0.06546 0.00154 0.06185 0.00000 0.06187 -0.00360 D6 -2.15302 0.00382 0.05315 0.00000 0.05315 -2.09986 D7 -0.03779 0.00295 0.03593 0.00000 0.03595 -0.00183 D8 3.11925 0.00190 0.02833 0.00000 0.02839 -3.13555 D9 3.12901 0.00302 0.00505 0.00000 0.00504 3.13406 D10 0.00286 0.00197 -0.00254 0.00000 -0.00252 0.00034 D11 3.04406 0.00329 0.02618 0.00000 0.02622 3.07028 D12 -1.20933 0.00216 0.03209 0.00000 0.03211 -1.17722 D13 0.90670 0.00221 0.03236 0.00000 0.03239 0.93909 D14 -1.01242 0.00069 -0.01986 0.00000 -0.01987 -1.03229 D15 1.01737 -0.00044 -0.01395 0.00000 -0.01398 1.00339 D16 3.13340 -0.00039 -0.01368 0.00000 -0.01370 3.11970 D17 1.08584 -0.00223 -0.01241 0.00000 -0.01237 1.07346 D18 3.11563 -0.00336 -0.00649 0.00000 -0.00648 3.10915 D19 -1.05152 -0.00331 -0.00622 0.00000 -0.00621 -1.05773 D20 -0.95965 0.00052 -0.01709 0.00000 -0.01709 -0.97674 D21 1.18299 0.00048 -0.01687 0.00000 -0.01686 1.16613 D22 -2.99716 0.00067 -0.02588 0.00000 -0.02585 -3.02301 D23 1.06022 0.00081 -0.00465 0.00000 -0.00466 1.05556 D24 -3.08032 0.00077 -0.00443 0.00000 -0.00444 -3.08476 D25 -0.97729 0.00096 -0.01344 0.00000 -0.01343 -0.99072 D26 -3.09701 0.00044 -0.01290 0.00000 -0.01291 -3.10992 D27 -0.95437 0.00040 -0.01267 0.00000 -0.01268 -0.96705 D28 1.14867 0.00059 -0.02168 0.00000 -0.02167 1.12699 D29 1.03703 -0.00202 -0.04149 0.00000 -0.04139 0.99564 D30 -2.11960 -0.00100 -0.03407 0.00000 -0.03400 -2.15360 D31 -3.12259 -0.00090 -0.01102 0.00000 -0.01098 -3.13358 D32 0.00396 0.00012 -0.00360 0.00000 -0.00359 0.00037 D33 -1.05213 0.00379 0.01405 0.00000 0.01407 -1.03806 D34 2.07441 0.00481 0.02147 0.00000 0.02147 2.09588 D35 -1.00065 0.00299 0.05611 0.00000 0.05608 -0.94458 D36 -3.12918 0.00368 0.05388 0.00000 0.05382 -3.07536 D37 1.11774 0.00217 0.05397 0.00000 0.05392 1.17166 D38 3.13779 0.00159 0.02434 0.00000 0.02435 -3.12104 D39 1.00927 0.00228 0.02211 0.00000 0.02209 1.03136 D40 -1.02700 0.00076 0.02219 0.00000 0.02220 -1.00480 D41 1.05620 -0.00202 0.00054 0.00000 0.00055 1.05675 D42 -1.07233 -0.00133 -0.00168 0.00000 -0.00170 -1.07403 D43 -3.10859 -0.00284 -0.00160 0.00000 -0.00160 -3.11019 D44 -1.15587 -0.00032 -0.00824 0.00000 -0.00818 -1.16405 D45 0.99494 0.00002 -0.01556 0.00000 -0.01569 0.97925 D46 3.03566 0.00033 -0.00999 0.00000 -0.01007 3.02559 D47 3.08646 0.00009 -0.00058 0.00000 -0.00038 3.08608 D48 -1.04592 0.00043 -0.00791 0.00000 -0.00789 -1.05381 D49 0.99480 0.00074 -0.00234 0.00000 -0.00227 0.99253 D50 0.97118 0.00050 -0.00266 0.00000 -0.00255 0.96862 D51 3.12198 0.00084 -0.00999 0.00000 -0.01005 3.11193 D52 -1.12048 0.00115 -0.00442 0.00000 -0.00444 -1.12492 D53 -1.48132 0.00119 0.05387 0.00000 0.05384 -1.42748 D54 2.74774 0.00027 0.05930 0.00000 0.05929 2.80703 D55 0.63156 0.00191 0.05768 0.00000 0.05767 0.68923 D56 0.05556 -0.00514 -0.05232 0.00000 -0.05233 0.00323 D57 2.17055 -0.00300 -0.04888 0.00000 -0.04891 2.12164 D58 -2.03604 -0.00224 -0.04785 0.00000 -0.04786 -2.08390 D59 -2.05935 -0.00330 -0.05520 0.00000 -0.05521 -2.11456 D60 0.05564 -0.00115 -0.05176 0.00000 -0.05180 0.00385 D61 2.13224 -0.00039 -0.05074 0.00000 -0.05075 2.08149 D62 2.15062 -0.00242 -0.05960 0.00000 -0.05960 2.09102 D63 -2.01758 -0.00027 -0.05616 0.00000 -0.05618 -2.07376 D64 0.05902 0.00049 -0.05514 0.00000 -0.05514 0.00388 D65 -0.72739 -0.00044 -0.03168 0.00000 -0.03170 -0.75910 D66 1.03658 0.00286 -0.02486 0.00000 -0.02485 1.01173 D67 1.38173 0.00228 0.03960 0.00000 0.03958 1.42131 D68 -0.73530 0.00236 0.03952 0.00000 0.03950 -0.69581 D69 -2.85139 0.00160 0.03792 0.00000 0.03788 -2.81351 D70 0.77188 -0.00098 -0.00998 0.00000 -0.00995 0.76193 D71 -0.98841 0.00171 -0.01833 0.00000 -0.01830 -1.00670 D72 -0.01048 -0.00050 0.00944 0.00000 0.00945 -0.00104 D73 -2.08580 -0.00113 -0.01534 0.00000 -0.01540 -2.10119 D74 2.11468 0.00163 0.03069 0.00000 0.03073 2.14542 D75 2.17404 -0.00248 -0.06888 0.00000 -0.06872 2.10531 D76 0.09872 -0.00312 -0.09366 0.00000 -0.09357 0.00515 D77 -1.98398 -0.00036 -0.04762 0.00000 -0.04744 -2.03142 D78 -2.14492 0.00089 -0.00266 0.00000 -0.00267 -2.14759 D79 2.06296 0.00026 -0.02744 0.00000 -0.02752 2.03544 D80 -0.01975 0.00301 0.01859 0.00000 0.01861 -0.00114 D81 -1.89461 0.00236 0.01150 0.00000 0.01148 -1.88314 D82 2.22667 0.00339 0.06816 0.00000 0.06819 2.29486 D83 0.21557 -0.00235 -0.00694 0.00000 -0.00693 0.20864 D84 1.87640 0.00213 0.00640 0.00000 0.00644 1.88284 D85 -0.18078 -0.00252 -0.02582 0.00000 -0.02584 -0.20662 D86 -2.31744 0.00137 0.01801 0.00000 0.01806 -2.29938 D87 2.58575 -0.00121 -0.00325 0.00000 -0.00327 2.58248 D88 -2.58001 -0.00131 -0.00316 0.00000 -0.00316 -2.58317 D89 0.49248 -0.00199 -0.00589 0.00000 -0.00589 0.48659 D90 1.60990 -0.00209 -0.00580 0.00000 -0.00578 1.60412 D91 -1.59940 -0.00190 -0.00528 0.00000 -0.00529 -1.60469 D92 -0.48198 -0.00200 -0.00518 0.00000 -0.00518 -0.48716 D93 2.39631 0.00056 0.02488 0.00000 0.02487 2.42118 D94 -1.78859 0.00063 0.02601 0.00000 0.02597 -1.76262 D95 0.32320 0.00160 0.02424 0.00000 0.02423 0.34743 D96 -2.40895 0.00024 -0.01301 0.00000 -0.01301 -2.42196 D97 1.77454 -0.00037 -0.01269 0.00000 -0.01268 1.76185 D98 -0.33938 0.00134 -0.00898 0.00000 -0.00898 -0.34836 Item Value Threshold Converged? Maximum Force 0.033411 0.000450 NO RMS Force 0.003652 0.000300 NO Maximum Displacement 0.163420 0.001800 NO RMS Displacement 0.029865 0.001200 NO Predicted change in Energy=-5.502538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661774 0.288664 -0.043324 2 6 0 -0.484514 0.922139 0.663388 3 6 0 -0.479243 -1.675896 0.662324 4 6 0 -1.660049 -1.047022 -0.042951 5 1 0 -2.432791 0.894670 -0.511654 6 1 0 -2.429127 -1.655601 -0.511079 7 6 0 -0.440234 0.400293 2.126885 8 1 0 0.449249 0.792941 2.632559 9 1 0 -1.312978 0.792436 2.658594 10 6 0 -0.439907 -1.153850 2.126552 11 1 0 0.448212 -1.545432 2.635722 12 1 0 -1.314462 -1.546723 2.654653 13 1 0 -0.500635 -2.769256 0.639600 14 1 0 -0.507855 2.015420 0.639206 15 6 0 0.791994 -1.157097 -0.088976 16 1 0 0.793194 -1.570275 -1.099945 17 6 0 0.794354 0.399166 -0.090529 18 1 0 0.791604 0.814156 -1.100631 19 6 0 2.600404 -0.380040 1.117335 20 1 0 3.680621 -0.381091 0.928686 21 1 0 2.417506 -0.379558 2.203775 22 8 0 2.028319 0.765814 0.523936 23 8 0 2.026193 -1.524734 0.525138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512175 0.000000 3 C 2.399128 2.598040 0.000000 4 C 1.335687 2.399665 1.512349 0.000000 5 H 1.086759 2.275360 3.435460 2.141723 0.000000 6 H 2.141913 3.435933 2.275816 1.086735 2.550274 7 C 2.492875 1.554383 2.541067 2.879385 3.343139 8 H 3.445441 2.183172 3.292275 3.872074 4.266448 9 H 2.770524 2.164260 3.282205 3.286702 3.363763 10 C 2.877876 2.540191 1.555006 2.491366 3.889493 11 H 3.872110 3.293780 2.184374 3.445064 4.915308 12 H 3.281516 3.278602 2.164174 2.765176 4.151693 13 H 3.341483 3.691507 1.093806 2.185454 4.299183 14 H 2.186106 1.093797 3.691499 3.342370 2.507177 15 C 2.848383 2.553183 1.565135 2.454944 3.845470 16 H 3.255606 3.309684 2.176199 2.722027 4.102320 17 C 2.459066 1.573975 2.548474 2.849179 3.292012 18 H 2.722702 2.179886 3.305060 3.254731 3.278735 19 C 4.467712 3.379120 3.372017 4.465712 5.441649 20 H 5.471249 4.372316 4.364853 5.469031 6.409053 21 H 4.704944 3.533967 3.528132 4.703163 5.702858 22 O 3.763807 2.521550 3.502708 4.148710 4.581545 23 O 4.148814 3.508554 2.513738 3.760228 5.177933 6 7 8 9 10 6 H 0.000000 7 C 3.891176 0.000000 8 H 4.915574 1.095929 0.000000 9 H 4.157583 1.094611 1.762420 0.000000 10 C 3.341534 1.554144 2.199236 2.198488 0.000000 11 H 4.265392 2.198659 2.338376 2.927105 1.096059 12 H 3.358004 2.198565 2.930050 2.339163 1.094570 13 H 2.506666 3.501672 4.190873 4.173953 2.196418 14 H 4.300097 2.196906 2.526650 2.494362 3.501584 15 C 3.286685 2.975549 3.365542 3.972496 2.534987 16 H 3.276797 3.977049 4.431103 4.913754 3.479114 17 C 3.845746 2.537939 2.772971 3.486143 2.975015 18 H 4.101266 3.479306 3.748915 4.308307 3.975473 19 C 5.438287 3.297513 2.880843 4.366319 3.295572 20 H 6.405180 4.362075 3.837095 5.413482 4.360137 21 H 5.699875 2.963234 2.330803 3.936615 2.961469 22 O 5.177194 2.965941 2.634480 3.965065 3.513635 23 O 4.576107 3.514910 3.507078 4.590313 2.963737 11 12 13 14 15 11 H 0.000000 12 H 1.762775 0.000000 13 H 2.526372 2.493458 0.000000 14 H 4.192828 4.171511 4.784682 0.000000 15 C 2.773621 3.480871 2.191067 3.504956 0.000000 16 H 3.751644 4.305783 2.477411 4.192205 1.092143 17 C 3.366560 3.971097 3.499855 2.200123 1.556265 18 H 4.432371 4.910338 4.187975 2.481665 2.215690 19 C 2.880203 4.364707 3.943733 3.953240 2.308538 20 H 3.836422 5.411886 4.823879 4.834294 3.159429 21 H 2.328940 3.936133 4.083240 4.091642 2.916087 22 O 3.506884 4.589332 4.348070 2.829661 2.366801 23 O 2.635341 3.961728 2.819007 4.355123 1.426724 16 17 18 19 20 16 H 0.000000 17 C 2.213057 0.000000 18 H 2.384432 1.092030 0.000000 19 C 3.098224 2.308227 3.101166 0.000000 20 H 3.723807 3.158819 3.727354 1.096567 0.000000 21 H 3.869206 2.916310 3.871383 1.101728 1.794802 22 O 3.101586 1.426418 2.042307 1.411518 2.051662 23 O 2.040405 2.365980 3.104471 1.410936 2.051317 21 22 23 21 H 0.000000 22 O 2.070073 0.000000 23 O 2.069391 2.290549 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.016169 -0.663013 -0.681706 2 6 0 0.812398 -1.299591 -0.024151 3 6 0 0.804222 1.298431 -0.018579 4 6 0 2.012913 0.672665 -0.677884 5 1 0 2.805927 -1.266968 -1.120527 6 1 0 2.799345 1.283287 -1.113380 7 6 0 0.709233 -0.781712 1.437788 8 1 0 -0.199251 -1.176629 1.906570 9 1 0 1.560537 -1.174377 2.002825 10 6 0 0.707153 0.772426 1.441537 11 1 0 -0.200998 1.161728 1.915933 12 1 0 1.559518 1.164784 2.005109 13 1 0 0.825260 2.391870 -0.037552 14 1 0 0.837928 -2.392778 -0.050264 15 6 0 -0.435471 0.780336 -0.821316 16 1 0 -0.396847 1.196219 -1.830437 17 6 0 -0.435999 -0.775919 -0.827062 18 1 0 -0.392522 -1.188199 -1.837342 19 6 0 -2.289638 -0.001812 0.309904 20 1 0 -3.361479 -0.001368 0.078353 21 1 0 -2.150185 -0.005015 1.402766 22 8 0 -1.693056 -1.145482 -0.263237 23 8 0 -1.693583 1.145055 -0.255917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0016823 1.1754979 1.0793944 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8422401121 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.48D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003608 0.000146 -0.001406 Ang= -0.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 0.026037 -0.001023 0.010241 Ang= 3.21 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584410481 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0093 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 6 -0.000336020 0.005117163 0.000499185 2 6 0.009683630 -0.004172927 -0.002379998 3 6 0.007061075 0.002716728 -0.000905873 4 6 -0.000172792 -0.004921473 0.000209449 5 1 -0.000546225 -0.000206392 0.000146427 6 1 -0.000524989 0.000203197 0.000144014 7 6 -0.001838832 0.000312580 -0.000723823 8 1 -0.000750672 0.000807417 -0.001218039 9 1 0.000306111 -0.000336807 0.001094044 10 6 -0.001443513 -0.000264392 -0.000672708 11 1 -0.000844413 -0.000867045 -0.001258982 12 1 0.000336290 0.000329825 0.001072953 13 1 -0.000182431 -0.000003181 -0.000054838 14 1 0.000012840 -0.000105555 -0.000191231 15 6 -0.004914292 -0.000375369 0.002587926 16 1 0.001149800 -0.000133456 -0.001369957 17 6 -0.007664559 0.002057945 0.004367091 18 1 0.001545435 -0.000091531 -0.001449344 19 6 0.000814594 0.000081513 0.001934029 20 1 0.000011244 0.000014345 -0.000160922 21 1 0.000455306 0.000068924 0.000648311 22 8 -0.001224874 0.000061250 -0.001227719 23 8 -0.000932712 -0.000292757 -0.001089992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009683630 RMS 0.002323948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006402920 RMS 0.000782793 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 1 0 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00143 0.00213 0.00593 0.00812 Eigenvalues --- 0.01334 0.01389 0.01413 0.01500 0.01713 Eigenvalues --- 0.01812 0.02087 0.02250 0.02473 0.02723 Eigenvalues --- 0.03011 0.03194 0.03573 0.03997 0.04119 Eigenvalues --- 0.04458 0.04650 0.04879 0.04939 0.04978 Eigenvalues --- 0.05691 0.05789 0.05961 0.06447 0.06794 Eigenvalues --- 0.08588 0.08947 0.10392 0.10950 0.11429 Eigenvalues --- 0.11855 0.14739 0.15564 0.15587 0.17829 Eigenvalues --- 0.18773 0.19041 0.22968 0.23889 0.26438 Eigenvalues --- 0.27226 0.29515 0.30029 0.30829 0.31801 Eigenvalues --- 0.32437 0.32860 0.34186 0.35300 0.35308 Eigenvalues --- 0.35446 0.35503 0.36020 0.38197 0.38231 Eigenvalues --- 0.40779 0.41468 0.43515 RFO step: Lambda=-1.57005808D-03 EMin= 8.73798484D-04 Quartic linear search produced a step of -0.01464. Iteration 1 RMS(Cart)= 0.02421213 RMS(Int)= 0.00048901 Iteration 2 RMS(Cart)= 0.00053200 RMS(Int)= 0.00016815 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00016815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 -0.00039 0.00000 0.00720 0.00725 2.86484 R2 2.52408 0.00285 -0.00002 0.01695 0.01717 2.54125 R3 2.05368 0.00021 0.00000 0.00026 0.00026 2.05394 R4 2.93736 -0.00045 0.00003 -0.00137 -0.00132 2.93604 R5 2.06698 -0.00010 0.00000 -0.00095 -0.00095 2.06602 R6 2.97438 -0.00640 -0.00031 -0.06809 -0.06844 2.90594 R7 2.85793 -0.00048 -0.00001 0.00719 0.00733 2.86526 R8 2.93853 -0.00059 -0.00002 -0.00586 -0.00595 2.93259 R9 2.06699 0.00001 0.00000 -0.00109 -0.00109 2.06590 R10 2.95768 -0.00416 0.00037 -0.02550 -0.02532 2.93235 R11 2.05363 0.00020 0.00000 0.00043 0.00043 2.05406 R12 2.07101 -0.00094 0.00001 -0.00255 -0.00256 2.06844 R13 2.06851 0.00017 0.00000 -0.00004 -0.00004 2.06847 R14 2.93691 0.00034 0.00000 0.00428 0.00413 2.94104 R15 4.40458 -0.00053 -0.00008 -0.00256 -0.00257 4.40201 R16 2.07125 -0.00078 0.00000 -0.00444 -0.00447 2.06678 R17 2.06844 0.00013 0.00000 0.00011 0.00011 2.06855 R18 4.40106 -0.00010 0.00008 -0.00873 -0.00852 4.39254 R19 2.06385 0.00132 -0.00001 0.00731 0.00730 2.07115 R20 2.94091 0.00032 0.00001 -0.00361 -0.00374 2.93717 R21 2.69612 -0.00030 -0.00002 0.00129 0.00129 2.69741 R22 2.06364 0.00130 0.00000 0.00825 0.00825 2.07189 R23 2.69554 -0.00040 0.00001 0.00113 0.00112 2.69666 R24 2.07221 0.00004 0.00000 0.00121 0.00121 2.07342 R25 2.08196 -0.00058 0.00000 -0.00263 -0.00257 2.07939 R26 2.66738 0.00075 -0.00002 0.00378 0.00367 2.67105 R27 2.66628 0.00061 0.00001 0.00953 0.00948 2.67576 A1 2.00180 -0.00058 -0.00001 -0.01107 -0.01133 1.99047 A2 2.11780 0.00069 0.00000 0.01080 0.01084 2.12864 A3 2.16357 -0.00011 0.00001 0.00037 0.00041 2.16398 A4 1.89817 -0.00061 -0.00003 -0.02611 -0.02666 1.87151 A5 1.97335 -0.00042 -0.00003 0.00498 0.00526 1.97861 A6 1.84368 0.00036 0.00005 0.02191 0.02229 1.86597 A7 1.93584 -0.00012 -0.00005 0.01304 0.01329 1.94913 A8 1.89261 0.00098 0.00006 0.02454 0.02482 1.91743 A9 1.91650 -0.00010 0.00000 -0.03701 -0.03722 1.87927 A10 1.89576 -0.00035 0.00006 -0.01636 -0.01656 1.87920 A11 1.97219 -0.00041 0.00001 0.00826 0.00849 1.98068 A12 1.84676 0.00002 -0.00008 0.01661 0.01670 1.86345 A13 1.93439 -0.00015 0.00001 0.01944 0.01958 1.95397 A14 1.89671 0.00062 -0.00008 0.00754 0.00758 1.90428 A15 1.91479 0.00031 0.00008 -0.03555 -0.03560 1.87919 A16 2.00090 -0.00073 0.00002 -0.00702 -0.00720 1.99370 A17 2.16394 -0.00003 -0.00001 -0.00174 -0.00180 2.16214 A18 2.11832 0.00076 -0.00002 0.00895 0.00887 2.12719 A19 1.91481 -0.00062 0.00001 -0.00374 -0.00351 1.91130 A20 1.89058 0.00086 -0.00002 0.01099 0.01104 1.90162 A21 1.91296 -0.00013 0.00001 -0.00419 -0.00443 1.90854 A22 1.86987 -0.00048 0.00002 -0.00768 -0.00769 1.86218 A23 1.93714 0.00022 -0.00002 0.00710 0.00707 1.94421 A24 1.93748 0.00015 0.00000 -0.00241 -0.00236 1.93512 A25 2.00454 0.00014 0.00001 -0.01052 -0.01059 1.99394 A26 1.91337 -0.00020 0.00000 -0.00514 -0.00530 1.90807 A27 1.91557 -0.00036 0.00001 -0.01312 -0.01301 1.90256 A28 1.88977 0.00064 -0.00001 0.01780 0.01783 1.90761 A29 1.93621 0.00008 0.00000 0.01277 0.01278 1.94899 A30 1.93763 0.00025 0.00000 -0.00349 -0.00349 1.93413 A31 1.87030 -0.00041 0.00000 -0.00886 -0.00874 1.86156 A32 2.00441 0.00005 -0.00001 -0.00073 -0.00110 2.00331 A33 1.89635 0.00064 -0.00014 0.04204 0.04197 1.93833 A34 1.91047 0.00019 -0.00006 -0.00223 -0.00238 1.90809 A35 1.99389 -0.00032 0.00004 -0.02180 -0.02183 1.97206 A36 1.95778 -0.00019 0.00009 -0.01756 -0.01763 1.94015 A37 1.87550 -0.00042 0.00006 -0.00597 -0.00573 1.86977 A38 1.83050 0.00003 0.00002 0.00256 0.00253 1.83304 A39 1.90768 0.00062 0.00006 0.00605 0.00592 1.91360 A40 1.89098 0.00068 0.00003 0.06514 0.06560 1.95658 A41 1.99450 -0.00026 0.00002 -0.02790 -0.02783 1.96667 A42 1.96160 -0.00044 -0.00004 -0.03137 -0.03221 1.92939 A43 1.83167 -0.00024 -0.00003 0.00036 0.00031 1.83198 A44 1.87859 -0.00043 -0.00004 -0.01720 -0.01725 1.86134 A45 1.91047 -0.00006 0.00000 -0.00199 -0.00196 1.90851 A46 1.90467 0.00017 0.00001 -0.00178 -0.00177 1.90290 A47 1.90490 0.00003 0.00000 -0.00205 -0.00211 1.90279 A48 1.92509 0.00032 -0.00001 0.00389 0.00383 1.92892 A49 1.92484 0.00048 0.00000 0.00576 0.00594 1.93077 A50 1.89358 -0.00096 0.00000 -0.00396 -0.00408 1.88951 A51 1.05141 0.00017 -0.00001 0.01202 0.01201 1.06343 A52 1.89845 -0.00097 0.00003 -0.01286 -0.01288 1.88556 A53 1.89975 -0.00084 0.00002 -0.02820 -0.02817 1.87158 A54 1.89974 0.00063 0.00001 0.00595 0.00593 1.90567 A55 1.90039 0.00046 -0.00002 0.00354 0.00344 1.90384 D1 -0.99232 -0.00112 -0.00004 -0.03442 -0.03405 -1.02637 D2 3.13246 -0.00022 0.00006 -0.03540 -0.03511 3.09735 D3 1.03620 -0.00009 0.00005 -0.00715 -0.00693 1.02926 D4 2.15481 -0.00089 0.00002 -0.05385 -0.05362 2.10119 D5 -0.00360 0.00001 0.00012 -0.05483 -0.05468 -0.05828 D6 -2.09986 0.00013 0.00010 -0.02659 -0.02650 -2.12636 D7 -0.00183 0.00012 0.00007 0.00444 0.00459 0.00275 D8 -3.13555 0.00030 0.00006 -0.02231 -0.02224 3.12540 D9 3.13406 -0.00011 0.00001 0.02449 0.02464 -3.12448 D10 0.00034 0.00007 -0.00001 -0.00226 -0.00218 -0.00184 D11 3.07028 0.00119 0.00005 0.04710 0.04694 3.11722 D12 -1.17722 0.00076 0.00006 0.04208 0.04204 -1.13518 D13 0.93909 0.00139 0.00006 0.04340 0.04328 0.98237 D14 -1.03229 0.00014 -0.00004 0.04394 0.04376 -0.98853 D15 1.00339 -0.00029 -0.00003 0.03892 0.03886 1.04225 D16 3.11970 0.00034 -0.00003 0.04024 0.04010 -3.12338 D17 1.07346 0.00057 -0.00002 0.02202 0.02198 1.09544 D18 3.10915 0.00014 -0.00001 0.01701 0.01708 3.12623 D19 -1.05773 0.00078 -0.00001 0.01833 0.01832 -1.03941 D20 -0.97674 -0.00044 -0.00003 -0.00585 -0.00608 -0.98281 D21 1.16613 -0.00016 -0.00003 0.00044 0.00081 1.16693 D22 -3.02301 -0.00040 -0.00005 0.00701 0.00676 -3.01625 D23 1.05556 -0.00049 -0.00001 -0.01313 -0.01309 1.04246 D24 -3.08476 -0.00022 -0.00001 -0.00684 -0.00621 -3.09097 D25 -0.99072 -0.00045 -0.00003 -0.00027 -0.00026 -0.99097 D26 -3.10992 -0.00009 -0.00003 -0.00438 -0.00460 -3.11452 D27 -0.96705 0.00018 -0.00002 0.00191 0.00228 -0.96477 D28 1.12699 -0.00005 -0.00004 0.00848 0.00824 1.13523 D29 0.99564 0.00097 -0.00008 0.02318 0.02286 1.01850 D30 -2.15360 0.00079 -0.00007 0.04911 0.04904 -2.10457 D31 -3.13358 0.00025 -0.00002 0.04182 0.04161 -3.09196 D32 0.00037 0.00007 -0.00001 0.06775 0.06779 0.06816 D33 -1.03806 0.00041 0.00003 0.01376 0.01362 -1.02444 D34 2.09588 0.00023 0.00004 0.03969 0.03980 2.13568 D35 -0.94458 -0.00114 0.00011 -0.01493 -0.01466 -0.95924 D36 -3.07536 -0.00088 0.00011 -0.01901 -0.01877 -3.09413 D37 1.17166 -0.00056 0.00011 -0.01130 -0.01111 1.16055 D38 -3.12104 -0.00028 0.00005 -0.02707 -0.02692 3.13522 D39 1.03136 -0.00002 0.00004 -0.03114 -0.03103 1.00033 D40 -1.00480 0.00030 0.00004 -0.02343 -0.02338 -1.02818 D41 1.05675 -0.00097 0.00000 0.00000 0.00018 1.05693 D42 -1.07403 -0.00071 0.00000 -0.00407 -0.00393 -1.07796 D43 -3.11019 -0.00039 0.00000 0.00364 0.00373 -3.10647 D44 -1.16405 0.00014 -0.00002 -0.01364 -0.01379 -1.17785 D45 0.97925 0.00044 -0.00003 -0.00989 -0.00994 0.96931 D46 3.02559 0.00042 -0.00002 -0.02191 -0.02182 3.00376 D47 3.08608 0.00023 0.00000 -0.00691 -0.00700 3.07908 D48 -1.05381 0.00053 -0.00002 -0.00315 -0.00315 -1.05696 D49 0.99253 0.00051 -0.00001 -0.01517 -0.01503 0.97750 D50 0.96862 -0.00016 -0.00001 -0.01365 -0.01378 0.95484 D51 3.11193 0.00014 -0.00002 -0.00989 -0.00993 3.10199 D52 -1.12492 0.00011 -0.00001 -0.02191 -0.02181 -1.14673 D53 -1.42748 0.00010 0.00011 0.00596 0.00617 -1.42131 D54 2.80703 -0.00032 0.00012 -0.00078 -0.00076 2.80627 D55 0.68923 -0.00033 0.00011 0.00284 0.00286 0.69209 D56 0.00323 -0.00023 -0.00010 -0.01724 -0.01735 -0.01411 D57 2.12164 -0.00076 -0.00010 -0.02879 -0.02893 2.09271 D58 -2.08390 -0.00105 -0.00009 -0.03384 -0.03387 -2.11777 D59 -2.11456 0.00049 -0.00011 -0.01438 -0.01457 -2.12913 D60 0.00385 -0.00004 -0.00010 -0.02593 -0.02615 -0.02230 D61 2.08149 -0.00034 -0.00010 -0.03098 -0.03110 2.05040 D62 2.09102 0.00085 -0.00012 -0.00781 -0.00798 2.08303 D63 -2.07376 0.00032 -0.00011 -0.01935 -0.01956 -2.09332 D64 0.00388 0.00002 -0.00011 -0.02441 -0.02451 -0.02062 D65 -0.75910 0.00047 -0.00006 0.00979 0.00980 -0.74930 D66 1.01173 0.00001 -0.00005 -0.01394 -0.01383 0.99790 D67 1.42131 0.00008 0.00008 0.02564 0.02556 1.44687 D68 -0.69581 0.00052 0.00008 0.03248 0.03264 -0.66317 D69 -2.81351 0.00042 0.00008 0.03480 0.03495 -2.77856 D70 0.76193 -0.00052 -0.00002 -0.02480 -0.02491 0.73702 D71 -1.00670 0.00014 -0.00004 -0.02700 -0.02683 -1.03353 D72 -0.00104 -0.00001 0.00002 0.00828 0.00831 0.00727 D73 -2.10119 -0.00100 -0.00003 -0.05766 -0.05724 -2.15843 D74 2.14542 -0.00013 0.00006 -0.02146 -0.02143 2.12398 D75 2.10531 0.00081 -0.00014 0.04833 0.04803 2.15334 D76 0.00515 -0.00018 -0.00019 -0.01760 -0.01752 -0.01237 D77 -2.03142 0.00069 -0.00010 0.01860 0.01829 -2.01314 D78 -2.14759 0.00024 -0.00001 0.03399 0.03406 -2.11353 D79 2.03544 -0.00075 -0.00005 -0.03195 -0.03149 2.00395 D80 -0.00114 0.00012 0.00004 0.00425 0.00432 0.00318 D81 -1.88314 0.00002 0.00002 -0.00242 -0.00244 -1.88558 D82 2.29486 -0.00030 0.00013 -0.03762 -0.03754 2.25732 D83 0.20864 0.00010 -0.00001 -0.01577 -0.01579 0.19284 D84 1.88284 0.00015 0.00001 0.00008 0.00010 1.88293 D85 -0.20662 -0.00030 -0.00005 0.00813 0.00805 -0.19858 D86 -2.29938 0.00054 0.00003 0.05272 0.05304 -2.24634 D87 2.58248 0.00005 -0.00001 0.00263 0.00254 2.58502 D88 -2.58317 -0.00016 -0.00001 0.00685 0.00687 -2.57630 D89 0.48659 -0.00033 -0.00001 0.00366 0.00359 0.49018 D90 1.60412 -0.00053 -0.00001 0.00788 0.00792 1.61204 D91 -1.60469 0.00035 -0.00001 0.00242 0.00239 -1.60230 D92 -0.48716 0.00015 -0.00001 0.00665 0.00672 -0.48044 D93 2.42118 -0.00025 0.00005 -0.02578 -0.02572 2.39546 D94 -1.76262 -0.00001 0.00005 -0.02696 -0.02689 -1.78951 D95 0.34743 0.00018 0.00005 -0.02000 -0.01983 0.32760 D96 -2.42196 0.00029 -0.00003 0.02903 0.02895 -2.39301 D97 1.76185 0.00004 -0.00003 0.02922 0.02903 1.79089 D98 -0.34836 -0.00005 -0.00002 0.02342 0.02328 -0.32508 Item Value Threshold Converged? Maximum Force 0.006403 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.118895 0.001800 NO RMS Displacement 0.024328 0.001200 NO Predicted change in Energy=-8.559916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668784 0.297542 -0.028394 2 6 0 -0.459273 0.911451 0.648719 3 6 0 -0.471167 -1.673287 0.651722 4 6 0 -1.673182 -1.047224 -0.028098 5 1 0 -2.459065 0.907616 -0.458056 6 1 0 -2.469254 -1.650673 -0.456592 7 6 0 -0.442240 0.397343 2.114781 8 1 0 0.433767 0.799841 2.633142 9 1 0 -1.322462 0.784614 2.637611 10 6 0 -0.436969 -1.158979 2.115478 11 1 0 0.450718 -1.559585 2.613164 12 1 0 -1.303937 -1.550701 2.656895 13 1 0 -0.462244 -2.765344 0.601896 14 1 0 -0.444939 2.003720 0.603618 15 6 0 0.785973 -1.157331 -0.097456 16 1 0 0.826738 -1.554409 -1.118188 17 6 0 0.781593 0.396946 -0.099771 18 1 0 0.833018 0.780354 -1.125654 19 6 0 2.581390 -0.372036 1.136921 20 1 0 3.661030 -0.370262 0.941378 21 1 0 2.407656 -0.367312 2.223477 22 8 0 2.002647 0.769821 0.537685 23 8 0 2.007065 -1.522982 0.544981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516010 0.000000 3 C 2.404373 2.584768 0.000000 4 C 1.344773 2.401680 1.516229 0.000000 5 H 1.086897 2.285637 3.441570 2.150320 0.000000 6 H 2.149336 3.438927 2.284999 1.086963 2.558310 7 C 2.471350 1.553684 2.535525 2.862503 3.308693 8 H 3.428819 2.178970 3.295647 3.864334 4.235044 9 H 2.732171 2.171837 3.272573 3.253404 3.300023 10 C 2.869670 2.537432 1.551858 2.477021 3.870758 11 H 3.862517 3.285293 2.170266 3.427788 4.897582 12 H 3.280227 3.287617 2.174684 2.756631 4.132864 13 H 3.351756 3.677095 1.093229 2.194356 4.312937 14 H 2.192779 1.093293 3.677415 3.349016 2.526915 15 C 2.854340 2.527306 1.551735 2.462596 3.863200 16 H 3.293175 3.294883 2.198016 2.774010 4.158587 17 C 2.453431 1.537758 2.533775 2.848979 3.300154 18 H 2.774185 2.199001 3.298534 3.290244 3.361502 19 C 4.457609 3.336362 3.353622 4.462570 5.439453 20 H 5.458327 4.324966 4.342445 5.463696 6.406789 21 H 4.704287 3.512033 3.530383 4.710106 5.700967 22 O 3.744716 2.468489 3.478727 4.139261 4.573550 23 O 4.141851 3.466994 2.485080 3.754861 5.182683 6 7 8 9 10 6 H 0.000000 7 C 3.862009 0.000000 8 H 4.896836 1.094574 0.000000 9 H 4.101201 1.094587 1.756300 0.000000 10 C 3.314738 1.556331 2.205251 2.198698 0.000000 11 H 4.237680 2.208014 2.359571 2.939393 1.093693 12 H 3.325922 2.198019 2.923222 2.335468 1.094629 13 H 2.528038 3.505967 4.199921 4.181663 2.207256 14 H 4.310045 2.205463 2.518019 2.528517 3.505489 15 C 3.311928 2.969766 3.377978 3.961975 2.528373 16 H 3.363114 3.983934 4.446279 4.918955 3.494269 17 C 3.858506 2.530219 2.784263 3.474276 2.968691 18 H 4.154821 3.503341 3.779991 4.336851 3.984824 19 C 5.448229 3.269632 2.867797 4.339351 3.269151 20 H 6.416709 4.336233 3.827066 5.389447 4.335226 21 H 5.710869 2.952696 2.329443 3.925839 2.954706 22 O 5.181242 2.933163 2.617866 3.932716 3.487323 23 O 4.588778 3.485830 3.497311 4.559588 2.927842 11 12 13 14 15 11 H 0.000000 12 H 1.755223 0.000000 13 H 2.516457 2.531170 0.000000 14 H 4.187794 4.193773 4.769096 0.000000 15 C 2.760737 3.479787 2.152404 3.463942 0.000000 16 H 3.750255 4.334864 2.467089 4.152356 1.096005 17 C 3.361177 3.967615 3.469805 2.140294 1.554285 18 H 4.427215 4.930322 4.151399 2.473899 2.194090 19 C 2.851199 4.335360 3.908694 3.884237 2.316009 20 H 3.809917 5.383989 4.780487 4.754877 3.156676 21 H 2.324430 3.919717 4.076322 4.047596 2.939509 22 O 3.484570 4.561729 4.310128 2.741811 2.365928 23 O 2.588617 3.927300 2.764813 4.295740 1.427407 16 17 18 19 20 16 H 0.000000 17 C 2.201590 0.000000 18 H 2.334784 1.096396 0.000000 19 C 3.092302 2.315170 3.082865 0.000000 20 H 3.698274 3.156542 3.687030 1.097207 0.000000 21 H 3.882683 2.936946 3.874700 1.100368 1.792969 22 O 3.086539 1.427011 2.033431 1.413458 2.052557 23 O 2.039679 2.367194 3.078110 1.415952 2.054628 21 22 23 21 H 0.000000 22 O 2.073402 0.000000 23 O 2.076872 2.292818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.018628 -0.684153 -0.651881 2 6 0 0.779280 -1.290955 -0.024114 3 6 0 0.795000 1.293702 -0.042099 4 6 0 2.025074 0.660562 -0.662584 5 1 0 2.826283 -1.298728 -1.040898 6 1 0 2.840327 1.259470 -1.060276 7 6 0 0.697904 -0.764555 1.435412 8 1 0 -0.200891 -1.161672 1.917654 9 1 0 1.553426 -1.148454 2.000056 10 6 0 0.694998 0.791724 1.422920 11 1 0 -0.213312 1.197521 1.877305 12 1 0 1.537651 1.186961 1.999059 13 1 0 0.789977 2.385312 -0.101360 14 1 0 0.765286 -2.383546 -0.060715 15 6 0 -0.428398 0.772949 -0.842096 16 1 0 -0.423152 1.161503 -1.866901 17 6 0 -0.426306 -0.781298 -0.831277 18 1 0 -0.432681 -1.173233 -1.855206 19 6 0 -2.278099 0.000121 0.317748 20 1 0 -3.347984 -0.002035 0.074429 21 1 0 -2.152829 0.004304 1.410954 22 8 0 -1.675053 -1.147393 -0.245645 23 8 0 -1.676269 1.145394 -0.257638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136196 1.1874539 1.0874098 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.6373400999 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.10D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005449 0.001678 0.001147 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.583932210 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0092 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 6 0.000868260 -0.005351284 -0.001143311 2 6 -0.004622172 0.004053596 -0.003224480 3 6 0.000568794 -0.001104128 -0.005360284 4 6 0.000602977 0.004726018 -0.000706194 5 1 -0.000008843 -0.000138571 0.000143617 6 1 0.000044618 0.000061432 0.000105779 7 6 0.001936218 -0.000296136 0.000436062 8 1 0.000477632 -0.000073093 -0.000313590 9 1 -0.000094162 0.000043819 -0.000576805 10 6 0.000263044 -0.000159587 0.000508986 11 1 0.000852076 0.000408884 0.000326819 12 1 -0.000252548 -0.000153265 -0.000648096 13 1 -0.003464509 -0.000831576 0.002602844 14 1 -0.003560590 0.000999134 0.002554529 15 6 0.000824855 0.003392745 0.002191725 16 1 -0.002090691 -0.001572040 0.001874900 17 6 0.006530569 -0.006456897 -0.000684255 18 1 -0.003778987 0.002538287 0.002276518 19 6 0.000249136 -0.000416336 -0.002877199 20 1 -0.000174503 -0.000134025 0.000015082 21 1 -0.000530741 -0.000310653 0.001033064 22 8 0.003220280 -0.000637023 0.000807620 23 8 0.002139286 0.001410701 0.000656670 ------------------------------------------------------------------- Cartesian Forces: Max 0.006530569 RMS 0.002236569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003498809 RMS 0.000947348 Search for a local minimum. Step number 11 out of a maximum of 138 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 7 9 8 10 11 DE= 4.78D-04 DEPred=-8.56D-04 R=-5.59D-01 Trust test=-5.59D-01 RLast= 2.99D-01 DXMaxT set to 5.32D-01 ITU= -1 0 -1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00088 0.00146 0.00223 0.00590 0.00912 Eigenvalues --- 0.01332 0.01405 0.01497 0.01573 0.01779 Eigenvalues --- 0.01813 0.02085 0.02463 0.02709 0.03009 Eigenvalues --- 0.03160 0.03296 0.03574 0.03982 0.04105 Eigenvalues --- 0.04451 0.04792 0.04925 0.04961 0.05650 Eigenvalues --- 0.05697 0.05966 0.06438 0.06607 0.07633 Eigenvalues --- 0.08519 0.09020 0.10447 0.10945 0.11371 Eigenvalues --- 0.11759 0.14276 0.15075 0.15917 0.17546 Eigenvalues --- 0.18246 0.19122 0.23388 0.23883 0.26769 Eigenvalues --- 0.27230 0.29501 0.29962 0.30928 0.31771 Eigenvalues --- 0.32437 0.32859 0.34154 0.35303 0.35325 Eigenvalues --- 0.35442 0.35521 0.36215 0.38195 0.38240 Eigenvalues --- 0.40719 0.41746 0.43595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.19209056D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.37630 0.62370 Iteration 1 RMS(Cart)= 0.01793316 RMS(Int)= 0.00027000 Iteration 2 RMS(Cart)= 0.00029009 RMS(Int)= 0.00006731 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86484 0.00041 -0.00452 0.00202 -0.00255 2.86230 R2 2.54125 -0.00350 -0.01071 0.00166 -0.00917 2.53208 R3 2.05394 -0.00013 -0.00016 0.00005 -0.00012 2.05382 R4 2.93604 -0.00026 0.00082 -0.00108 -0.00025 2.93579 R5 2.06602 0.00085 0.00059 0.00099 0.00158 2.06761 R6 2.90594 0.00319 0.04269 -0.01566 0.02698 2.93292 R7 2.86526 0.00044 -0.00457 0.00115 -0.00348 2.86178 R8 2.93259 0.00000 0.00371 -0.00067 0.00310 2.93568 R9 2.06590 0.00068 0.00068 0.00102 0.00170 2.06760 R10 2.93235 -0.00032 0.01579 -0.01181 0.00408 2.93643 R11 2.05406 -0.00011 -0.00027 0.00005 -0.00022 2.05384 R12 2.06844 0.00082 0.00160 -0.00173 -0.00014 2.06830 R13 2.06847 -0.00018 0.00003 -0.00011 -0.00009 2.06838 R14 2.94104 -0.00076 -0.00258 -0.00097 -0.00352 2.93752 R15 4.40201 0.00122 0.00160 0.03059 0.03225 4.43426 R16 2.06678 0.00073 0.00279 -0.00113 0.00165 2.06843 R17 2.06855 -0.00007 -0.00007 -0.00010 -0.00017 2.06838 R18 4.39254 0.00031 0.00532 0.02545 0.03074 4.42328 R19 2.07115 -0.00125 -0.00455 0.00138 -0.00317 2.06798 R20 2.93717 -0.00069 0.00233 0.00241 0.00482 2.94199 R21 2.69741 0.00122 -0.00080 0.00188 0.00113 2.69853 R22 2.07189 -0.00142 -0.00515 0.00107 -0.00408 2.06781 R23 2.69666 0.00187 -0.00070 0.00289 0.00214 2.69879 R24 2.07342 -0.00017 -0.00075 0.00046 -0.00030 2.07312 R25 2.07939 0.00132 0.00160 0.00228 0.00386 2.08325 R26 2.67105 -0.00164 -0.00229 0.00193 -0.00044 2.67061 R27 2.67576 -0.00187 -0.00591 0.00075 -0.00513 2.67063 A1 1.99047 0.00045 0.00707 -0.00035 0.00677 1.99723 A2 2.12864 -0.00014 -0.00676 0.00156 -0.00517 2.12347 A3 2.16398 -0.00032 -0.00026 -0.00134 -0.00157 2.16242 A4 1.87151 0.00114 0.01663 0.00010 0.01683 1.88834 A5 1.97861 -0.00016 -0.00328 -0.00888 -0.01233 1.96628 A6 1.86597 -0.00064 -0.01390 0.00556 -0.00838 1.85759 A7 1.94913 -0.00091 -0.00829 -0.00920 -0.01736 1.93177 A8 1.91743 -0.00173 -0.01548 -0.00563 -0.02116 1.89626 A9 1.87927 0.00220 0.02322 0.01838 0.04162 1.92089 A10 1.87920 0.00079 0.01033 -0.00006 0.01029 1.88949 A11 1.98068 -0.00031 -0.00530 -0.00853 -0.01405 1.96663 A12 1.86345 -0.00024 -0.01041 0.00241 -0.00803 1.85543 A13 1.95397 -0.00101 -0.01221 -0.00991 -0.02216 1.93181 A14 1.90428 -0.00094 -0.00473 -0.00392 -0.00868 1.89560 A15 1.87919 0.00170 0.02220 0.02054 0.04286 1.92205 A16 1.99370 0.00077 0.00449 -0.00105 0.00352 1.99722 A17 2.16214 -0.00040 0.00113 -0.00067 0.00050 2.16264 A18 2.12719 -0.00038 -0.00553 0.00155 -0.00393 2.12325 A19 1.91130 0.00056 0.00219 -0.01248 -0.01021 1.90109 A20 1.90162 -0.00080 -0.00689 0.00693 -0.00002 1.90160 A21 1.90854 0.00031 0.00276 0.00035 0.00316 1.91169 A22 1.86218 0.00054 0.00479 0.00018 0.00500 1.86718 A23 1.94421 -0.00005 -0.00441 0.00549 0.00096 1.94517 A24 1.93512 -0.00057 0.00147 -0.00059 0.00089 1.93601 A25 1.99394 -0.00005 0.00661 0.01145 0.01794 2.01189 A26 1.90807 0.00001 0.00331 -0.00002 0.00332 1.91139 A27 1.90256 0.00025 0.00811 -0.01078 -0.00269 1.89987 A28 1.90761 -0.00028 -0.01112 0.00630 -0.00484 1.90277 A29 1.94899 0.00021 -0.00797 0.00422 -0.00376 1.94523 A30 1.93413 -0.00052 0.00218 0.00011 0.00230 1.93643 A31 1.86156 0.00034 0.00545 0.00010 0.00549 1.86705 A32 2.00331 0.00008 0.00069 0.01214 0.01296 2.01627 A33 1.93833 -0.00235 -0.02618 0.00336 -0.02283 1.91549 A34 1.90809 0.00034 0.00149 0.00183 0.00331 1.91141 A35 1.97206 0.00132 0.01362 -0.00037 0.01326 1.98532 A36 1.94015 0.00114 0.01099 -0.00115 0.00995 1.95010 A37 1.86977 0.00017 0.00357 -0.00354 -0.00001 1.86975 A38 1.83304 -0.00048 -0.00158 -0.00048 -0.00208 1.83096 A39 1.91360 -0.00043 -0.00369 0.00038 -0.00329 1.91031 A40 1.95658 -0.00300 -0.04091 -0.00296 -0.04393 1.91265 A41 1.96667 0.00149 0.01736 0.00350 0.02082 1.98749 A42 1.92939 0.00198 0.02009 0.00226 0.02259 1.95198 A43 1.83198 -0.00019 -0.00019 -0.00081 -0.00100 1.83098 A44 1.86134 0.00043 0.01076 -0.00221 0.00856 1.86990 A45 1.90851 0.00066 0.00122 -0.00089 0.00031 1.90883 A46 1.90290 -0.00009 0.00111 -0.00038 0.00071 1.90361 A47 1.90279 0.00012 0.00132 -0.00067 0.00068 1.90347 A48 1.92892 -0.00062 -0.00239 0.00168 -0.00070 1.92821 A49 1.93077 -0.00084 -0.00370 0.00143 -0.00232 1.92845 A50 1.88951 0.00077 0.00254 -0.00122 0.00138 1.89088 A51 1.06343 -0.00017 -0.00749 -0.00311 -0.01059 1.05284 A52 1.88556 0.00027 0.00803 -0.02721 -0.01910 1.86646 A53 1.87158 0.00027 0.01757 -0.02218 -0.00470 1.86688 A54 1.90567 -0.00027 -0.00370 0.00414 0.00053 1.90620 A55 1.90384 0.00025 -0.00215 0.00457 0.00247 1.90631 D1 -1.02637 0.00148 0.02124 -0.00021 0.02090 -1.00548 D2 3.09735 0.00191 0.02190 0.01731 0.03903 3.13638 D3 1.02926 -0.00028 0.00433 -0.00388 0.00041 1.02967 D4 2.10119 0.00060 0.03344 -0.01008 0.02332 2.12451 D5 -0.05828 0.00103 0.03410 0.00744 0.04146 -0.01681 D6 -2.12636 -0.00116 0.01653 -0.01375 0.00284 -2.12352 D7 0.00275 -0.00016 -0.00286 0.00049 -0.00238 0.00038 D8 3.12540 -0.00098 0.01387 -0.00982 0.00406 3.12945 D9 -3.12448 0.00074 -0.01537 0.01056 -0.00483 -3.12932 D10 -0.00184 -0.00007 0.00136 0.00026 0.00160 -0.00024 D11 3.11722 -0.00128 -0.02928 -0.00166 -0.03097 3.08625 D12 -1.13518 -0.00077 -0.02622 -0.00449 -0.03069 -1.16587 D13 0.98237 -0.00178 -0.02699 -0.00071 -0.02766 0.95471 D14 -0.98853 -0.00128 -0.02729 -0.01878 -0.04619 -1.03472 D15 1.04225 -0.00076 -0.02424 -0.02161 -0.04590 0.99635 D16 -3.12338 -0.00178 -0.02501 -0.01782 -0.04287 3.11693 D17 1.09544 -0.00025 -0.01371 -0.00537 -0.01915 1.07630 D18 3.12623 0.00026 -0.01065 -0.00820 -0.01886 3.10736 D19 -1.03941 -0.00075 -0.01143 -0.00442 -0.01583 -1.05524 D20 -0.98281 0.00055 0.00379 0.00554 0.00933 -0.97348 D21 1.16693 0.00070 -0.00050 0.00667 0.00611 1.17304 D22 -3.01625 0.00015 -0.00422 0.00417 -0.00005 -3.01630 D23 1.04246 0.00065 0.00817 0.00582 0.01390 1.05636 D24 -3.09097 0.00081 0.00387 0.00694 0.01068 -3.08029 D25 -0.99097 0.00026 0.00016 0.00445 0.00452 -0.98646 D26 -3.11452 -0.00012 0.00287 0.00266 0.00540 -3.10912 D27 -0.96477 0.00003 -0.00142 0.00379 0.00218 -0.96260 D28 1.13523 -0.00052 -0.00514 0.00130 -0.00398 1.13124 D29 1.01850 -0.00108 -0.01426 0.00028 -0.01390 1.00460 D30 -2.10457 -0.00028 -0.03058 0.01038 -0.02022 -2.12479 D31 -3.09196 -0.00202 -0.02595 -0.01837 -0.04419 -3.13615 D32 0.06816 -0.00122 -0.04228 -0.00827 -0.05051 0.01764 D33 -1.02444 -0.00026 -0.00850 0.00363 -0.00480 -1.02923 D34 2.13568 0.00054 -0.02482 0.01374 -0.01112 2.12456 D35 -0.95924 0.00114 0.00914 -0.00222 0.00688 -0.95236 D36 -3.09413 0.00071 0.01171 -0.00058 0.01113 -3.08301 D37 1.16055 0.00033 0.00693 0.00184 0.00874 1.16929 D38 3.13522 0.00166 0.01679 0.01540 0.03214 -3.11582 D39 1.00033 0.00123 0.01935 0.01704 0.03639 1.03672 D40 -1.02818 0.00085 0.01458 0.01945 0.03400 -0.99418 D41 1.05693 0.00079 -0.00011 -0.00144 -0.00162 1.05531 D42 -1.07796 0.00036 0.00245 0.00020 0.00263 -1.07533 D43 -3.10647 -0.00002 -0.00232 0.00262 0.00024 -3.10623 D44 -1.17785 -0.00044 0.00860 -0.00118 0.00748 -1.17037 D45 0.96931 -0.00033 0.00620 0.00087 0.00709 0.97640 D46 3.00376 0.00010 0.01361 0.00123 0.01482 3.01858 D47 3.07908 -0.00076 0.00437 -0.00042 0.00401 3.08308 D48 -1.05696 -0.00065 0.00197 0.00164 0.00362 -1.05334 D49 0.97750 -0.00022 0.00937 0.00200 0.01135 0.98885 D50 0.95484 -0.00001 0.00860 0.00149 0.01019 0.96503 D51 3.10199 0.00011 0.00620 0.00354 0.00980 3.11179 D52 -1.14673 0.00054 0.01360 0.00390 0.01753 -1.12921 D53 -1.42131 -0.00087 -0.00385 -0.01563 -0.01961 -1.44092 D54 2.80627 -0.00052 0.00047 -0.01738 -0.01698 2.78929 D55 0.69209 -0.00014 -0.00179 -0.02000 -0.02186 0.67024 D56 -0.01411 0.00049 0.01082 0.00161 0.01246 -0.00165 D57 2.09271 0.00095 0.01804 -0.00921 0.00889 2.10160 D58 -2.11777 0.00117 0.02112 -0.00627 0.01486 -2.10291 D59 -2.12913 -0.00039 0.00909 0.01347 0.02253 -2.10660 D60 -0.02230 0.00007 0.01631 0.00264 0.01896 -0.00335 D61 2.05040 0.00029 0.01939 0.00559 0.02493 2.07533 D62 2.08303 -0.00067 0.00498 0.01006 0.01504 2.09807 D63 -2.09332 -0.00021 0.01220 -0.00076 0.01146 -2.08186 D64 -0.02062 0.00001 0.01528 0.00218 0.01744 -0.00318 D65 -0.74930 0.00009 -0.00611 0.02367 0.01751 -0.73178 D66 0.99790 0.00023 0.00863 0.01084 0.01954 1.01744 D67 1.44687 0.00015 -0.01594 0.01034 -0.00555 1.44132 D68 -0.66317 -0.00017 -0.02035 0.01489 -0.00551 -0.66868 D69 -2.77856 0.00012 -0.02180 0.01221 -0.00965 -2.78821 D70 0.73702 -0.00003 0.01553 -0.02138 -0.00573 0.73129 D71 -1.03353 -0.00017 0.01673 -0.00031 0.01630 -1.01723 D72 0.00727 -0.00013 -0.00518 -0.00419 -0.00937 -0.00210 D73 -2.15843 0.00262 0.03570 -0.00225 0.03333 -2.12511 D74 2.12398 0.00130 0.01337 -0.00030 0.01304 2.13702 D75 2.15334 -0.00209 -0.02995 0.00055 -0.02932 2.12402 D76 -0.01237 0.00066 0.01093 0.00249 0.01338 0.00101 D77 -2.01314 -0.00066 -0.01141 0.00444 -0.00691 -2.02005 D78 -2.11353 -0.00161 -0.02124 -0.00444 -0.02568 -2.13921 D79 2.00395 0.00114 0.01964 -0.00250 0.01702 2.02097 D80 0.00318 -0.00018 -0.00270 -0.00055 -0.00327 -0.00009 D81 -1.88558 -0.00087 0.00152 -0.01078 -0.00920 -1.89477 D82 2.25732 0.00112 0.02341 -0.01229 0.01119 2.26851 D83 0.19284 -0.00003 0.00985 -0.00907 0.00080 0.19364 D84 1.88293 0.00054 -0.00006 0.01195 0.01188 1.89481 D85 -0.19858 0.00037 -0.00502 0.01010 0.00509 -0.19349 D86 -2.24634 -0.00199 -0.03308 0.00892 -0.02425 -2.27059 D87 2.58502 0.00023 -0.00158 0.00491 0.00335 2.58837 D88 -2.57630 0.00015 -0.00429 -0.00822 -0.01246 -2.58877 D89 0.49018 0.00030 -0.00224 0.00490 0.00271 0.49288 D90 1.61204 0.00022 -0.00494 -0.00823 -0.01310 1.59893 D91 -1.60230 0.00027 -0.00149 0.00440 0.00294 -1.59936 D92 -0.48044 0.00020 -0.00419 -0.00873 -0.01287 -0.49331 D93 2.39546 0.00029 0.01604 -0.01854 -0.00250 2.39296 D94 -1.78951 0.00066 0.01677 -0.01884 -0.00210 -1.79161 D95 0.32760 -0.00025 0.01237 -0.01682 -0.00451 0.32309 D96 -2.39301 -0.00038 -0.01806 0.01789 -0.00013 -2.39314 D97 1.79089 -0.00076 -0.01811 0.01853 0.00049 1.79138 D98 -0.32508 0.00002 -0.01452 0.01636 0.00190 -0.32318 Item Value Threshold Converged? Maximum Force 0.003499 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.106796 0.001800 NO RMS Displacement 0.017895 0.001200 NO Predicted change in Energy=-9.688332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665103 0.290712 -0.044088 2 6 0 -0.474932 0.917699 0.652030 3 6 0 -0.475501 -1.675109 0.654307 4 6 0 -1.665153 -1.049208 -0.043081 5 1 0 -2.449008 0.896539 -0.490939 6 1 0 -2.449101 -1.655858 -0.488767 7 6 0 -0.441100 0.399634 2.116268 8 1 0 0.447026 0.800960 2.614363 9 1 0 -1.312006 0.790404 2.651845 10 6 0 -0.439990 -1.154835 2.117662 11 1 0 0.450405 -1.554085 2.613516 12 1 0 -1.308485 -1.546315 2.656618 13 1 0 -0.501637 -2.768728 0.633478 14 1 0 -0.501453 2.011278 0.629565 15 6 0 0.787624 -1.156270 -0.087246 16 1 0 0.812118 -1.561103 -1.103642 17 6 0 0.788284 0.400566 -0.086663 18 1 0 0.812076 0.808015 -1.101934 19 6 0 2.599039 -0.379093 1.129361 20 1 0 3.676373 -0.379571 0.922314 21 1 0 2.436299 -0.379356 2.219693 22 8 0 2.016665 0.767208 0.542814 23 8 0 2.015638 -1.524362 0.541787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514662 0.000000 3 C 2.401533 2.592809 0.000000 4 C 1.339920 2.401777 1.514389 0.000000 5 H 1.086834 2.281184 3.437978 2.144980 0.000000 6 H 2.145117 3.438307 2.280808 1.086846 2.552399 7 C 2.485395 1.553554 2.538320 2.874063 3.328083 8 H 3.433483 2.171264 3.289953 3.866062 4.247240 9 H 2.764493 2.171671 3.281562 3.281998 3.343819 10 C 2.874660 2.538641 1.553497 2.486160 3.879315 11 H 3.865425 3.288373 2.170357 3.433365 4.904059 12 H 3.285675 3.283984 2.172487 2.768159 4.144327 13 H 3.342591 3.686570 1.094129 2.183632 4.300087 14 H 2.183630 1.094131 3.686561 3.342638 2.508215 15 C 2.848068 2.538095 1.553892 2.455510 3.853930 16 H 3.269326 3.298991 2.182050 2.742935 4.129207 17 C 2.456214 1.552034 2.540594 2.850105 3.299922 18 H 2.742818 2.178258 3.302747 3.272172 3.319008 19 C 4.473090 3.370284 3.370183 4.472920 5.453016 20 H 5.469422 4.357671 4.357558 5.469214 6.414517 21 H 4.732356 3.551786 3.550773 4.731888 5.730764 22 O 3.758579 2.498525 3.491165 4.147098 4.585586 23 O 4.145551 3.489807 2.498231 3.757135 5.182697 6 7 8 9 10 6 H 0.000000 7 C 3.878572 0.000000 8 H 4.904378 1.094500 0.000000 9 H 4.140123 1.094542 1.759464 0.000000 10 C 3.328817 1.554470 2.204233 2.197662 0.000000 11 H 4.247546 2.204326 2.355048 2.933290 1.094566 12 H 3.347604 2.197966 2.931434 2.336727 1.094539 13 H 2.508092 3.498691 4.191245 4.171081 2.193456 14 H 4.300219 2.193474 2.510758 2.497428 3.498926 15 C 3.299575 2.964131 3.353423 3.962399 2.523620 16 H 3.320029 3.972765 4.419976 4.913773 3.479888 17 C 3.856323 2.522755 2.751784 3.473128 2.964284 18 H 4.133028 3.477650 3.734190 4.313106 3.973191 19 C 5.452723 3.289810 2.868609 4.356829 3.288497 20 H 6.414163 4.357324 3.832149 5.407777 4.355954 21 H 5.729952 2.982775 2.346512 3.950302 2.980741 22 O 5.184445 2.941339 2.599273 3.940635 3.494217 23 O 4.584018 3.495184 3.487583 4.569869 2.941095 11 12 13 14 15 11 H 0.000000 12 H 1.759435 0.000000 13 H 2.510436 2.497677 0.000000 14 H 4.189739 4.173334 4.780007 0.000000 15 C 2.750653 3.474853 2.186701 3.494123 0.000000 16 H 3.734722 4.317028 2.490360 4.182269 1.094326 17 C 3.350492 3.963885 3.496702 2.184216 1.556836 18 H 4.417566 4.915930 4.186954 2.484207 2.211019 19 C 2.863556 4.354730 3.945941 3.946736 2.316325 20 H 3.827078 5.405360 4.821542 4.822457 3.157110 21 H 2.340697 3.946658 4.105684 4.107800 2.940016 22 O 3.482726 4.569156 4.341993 2.810009 2.367970 23 O 2.596710 3.939897 2.809542 4.340991 1.428003 16 17 18 19 20 16 H 0.000000 17 C 2.209742 0.000000 18 H 2.369119 1.094237 0.000000 19 C 3.094598 2.316337 3.095342 0.000000 20 H 3.701956 3.157167 3.702991 1.097049 0.000000 21 H 3.883175 2.939985 3.883446 1.102410 1.794707 22 O 3.095607 1.428141 2.039091 1.413225 2.052743 23 O 2.038933 2.367846 3.096831 1.413238 2.052654 21 22 23 21 H 0.000000 22 O 2.074277 0.000000 23 O 2.074455 2.291570 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.021519 -0.669844 -0.666521 2 6 0 0.799585 -1.296230 -0.027209 3 6 0 0.800336 1.296579 -0.026793 4 6 0 2.021671 0.670076 -0.666487 5 1 0 2.825677 -1.276059 -1.075229 6 1 0 2.825953 1.276339 -1.074910 7 6 0 0.696366 -0.777090 1.433397 8 1 0 -0.214441 -1.177983 1.889077 9 1 0 1.540832 -1.167536 2.009981 10 6 0 0.695365 0.777379 1.433606 11 1 0 -0.217511 1.177061 1.886359 12 1 0 1.537351 1.169186 2.012884 13 1 0 0.827554 2.390181 -0.047153 14 1 0 0.827019 -2.389827 -0.047595 15 6 0 -0.426235 0.777296 -0.827073 16 1 0 -0.402424 1.181387 -1.843780 17 6 0 -0.427097 -0.779539 -0.825390 18 1 0 -0.402729 -1.187729 -1.840349 19 6 0 -2.293429 0.001150 0.302770 20 1 0 -3.359724 0.001560 0.044833 21 1 0 -2.182612 0.002198 1.399596 22 8 0 -1.684005 -1.145625 -0.254647 23 8 0 -1.682674 1.145944 -0.257290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111849 1.1809120 1.0814723 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7290382268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003710 0.000825 -0.000594 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584860032 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0092 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 6 0.000289326 -0.000455941 -0.000001607 2 6 0.000281910 -0.000092235 -0.000214758 3 6 0.000736090 0.000562938 -0.000953320 4 6 0.000078291 0.000438378 0.000180670 5 1 -0.000057899 0.000000666 0.000036017 6 1 -0.000087161 0.000039813 0.000026006 7 6 -0.000467968 -0.000072726 0.000149996 8 1 0.000090216 0.000013608 0.000179585 9 1 0.000022749 -0.000021678 0.000081037 10 6 -0.000268876 0.000096060 0.000012005 11 1 0.000026839 0.000021001 0.000221958 12 1 -0.000009931 0.000018607 0.000009146 13 1 0.000335783 0.000077073 -0.000211231 14 1 0.000209553 -0.000036238 -0.000106178 15 6 -0.000218879 0.000502649 0.000637306 16 1 -0.000357191 -0.000318682 0.000161280 17 6 -0.000215022 -0.000900074 0.000292076 18 1 -0.000094057 0.000075951 -0.000020061 19 6 -0.000292523 -0.000001160 -0.000490173 20 1 -0.000097980 0.000015603 -0.000033583 21 1 -0.000153096 -0.000012200 -0.000002329 22 8 0.000015030 -0.000275518 0.000024066 23 8 0.000234798 0.000324105 0.000022091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953320 RMS 0.000284946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993902 RMS 0.000146365 Search for a local minimum. Step number 12 out of a maximum of 138 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 7 9 8 10 11 12 DE= -9.28D-04 DEPred=-9.69D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.9489D-01 6.5844D-01 Trust test= 9.58D-01 RLast= 2.19D-01 DXMaxT set to 6.58D-01 ITU= 1 -1 0 -1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00090 0.00146 0.00225 0.00646 0.01085 Eigenvalues --- 0.01330 0.01406 0.01494 0.01659 0.01781 Eigenvalues --- 0.01827 0.02087 0.02462 0.02736 0.03010 Eigenvalues --- 0.03168 0.03302 0.03574 0.04010 0.04171 Eigenvalues --- 0.04460 0.04855 0.04934 0.04962 0.05640 Eigenvalues --- 0.05699 0.05936 0.06441 0.06602 0.07693 Eigenvalues --- 0.08587 0.09031 0.10318 0.10967 0.11410 Eigenvalues --- 0.11801 0.14474 0.15380 0.15628 0.17692 Eigenvalues --- 0.18358 0.18906 0.23211 0.23886 0.26794 Eigenvalues --- 0.27260 0.29483 0.30030 0.30874 0.31801 Eigenvalues --- 0.32437 0.32870 0.34161 0.35301 0.35328 Eigenvalues --- 0.35443 0.35498 0.36233 0.38196 0.38249 Eigenvalues --- 0.40752 0.41737 0.43449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.18282297D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83674 0.06321 0.10005 Iteration 1 RMS(Cart)= 0.00628607 RMS(Int)= 0.00005368 Iteration 2 RMS(Cart)= 0.00004846 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86230 -0.00025 -0.00031 -0.00043 -0.00073 2.86156 R2 2.53208 -0.00060 -0.00022 -0.00006 -0.00027 2.53181 R3 2.05382 0.00003 -0.00001 0.00014 0.00014 2.05396 R4 2.93579 0.00010 0.00017 0.00125 0.00139 2.93718 R5 2.06761 -0.00004 -0.00016 0.00010 -0.00007 2.06754 R6 2.93292 -0.00035 0.00244 -0.00331 -0.00087 2.93205 R7 2.86178 -0.00015 -0.00017 0.00078 0.00062 2.86240 R8 2.93568 0.00019 0.00009 0.00175 0.00184 2.93752 R9 2.06760 -0.00008 -0.00017 0.00007 -0.00010 2.06751 R10 2.93643 -0.00099 0.00187 -0.00796 -0.00610 2.93033 R11 2.05384 0.00003 -0.00001 0.00011 0.00010 2.05394 R12 2.06830 0.00009 0.00028 0.00037 0.00059 2.06890 R13 2.06838 0.00001 0.00002 -0.00008 -0.00006 2.06833 R14 2.93752 -0.00019 0.00016 -0.00011 -0.00001 2.93751 R15 4.43426 -0.00002 -0.00501 -0.03230 -0.03729 4.39698 R16 2.06843 0.00006 0.00018 0.00087 0.00104 2.06946 R17 2.06838 0.00001 0.00002 -0.00006 -0.00005 2.06833 R18 4.42328 -0.00008 -0.00417 -0.00119 -0.00532 4.41796 R19 2.06798 -0.00004 -0.00021 -0.00006 -0.00027 2.06770 R20 2.94199 -0.00057 -0.00041 -0.00110 -0.00151 2.94048 R21 2.69853 -0.00006 -0.00031 -0.00063 -0.00095 2.69758 R22 2.06781 0.00005 -0.00016 0.00027 0.00011 2.06792 R23 2.69879 -0.00021 -0.00046 0.00029 -0.00013 2.69866 R24 2.07312 -0.00009 -0.00007 -0.00087 -0.00094 2.07218 R25 2.08325 0.00023 -0.00037 0.00085 0.00052 2.08377 R26 2.67061 -0.00046 -0.00029 -0.00140 -0.00168 2.66893 R27 2.67063 -0.00040 -0.00011 -0.00247 -0.00260 2.66804 A1 1.99723 0.00004 0.00003 -0.00114 -0.00112 1.99612 A2 2.12347 0.00000 -0.00024 0.00110 0.00087 2.12434 A3 2.16242 -0.00003 0.00021 0.00001 0.00024 2.16265 A4 1.88834 0.00001 -0.00008 -0.00236 -0.00244 1.88591 A5 1.96628 0.00004 0.00149 0.00041 0.00190 1.96818 A6 1.85759 -0.00018 -0.00086 -0.00188 -0.00273 1.85485 A7 1.93177 -0.00003 0.00150 -0.00133 0.00018 1.93194 A8 1.89626 0.00016 0.00097 0.00449 0.00544 1.90170 A9 1.92089 -0.00001 -0.00307 0.00081 -0.00226 1.91863 A10 1.88949 -0.00012 -0.00002 -0.00495 -0.00499 1.88451 A11 1.96663 0.00008 0.00144 -0.00100 0.00046 1.96709 A12 1.85543 0.00005 -0.00036 0.00334 0.00299 1.85842 A13 1.93181 0.00001 0.00166 -0.00124 0.00044 1.93225 A14 1.89560 0.00020 0.00066 0.00611 0.00676 1.90237 A15 1.92205 -0.00021 -0.00344 -0.00182 -0.00527 1.91678 A16 1.99722 -0.00002 0.00015 -0.00072 -0.00058 1.99664 A17 2.16264 -0.00006 0.00010 -0.00074 -0.00063 2.16201 A18 2.12325 0.00008 -0.00025 0.00145 0.00121 2.12446 A19 1.90109 -0.00004 0.00202 -0.00111 0.00088 1.90197 A20 1.90160 0.00014 -0.00110 0.00186 0.00077 1.90236 A21 1.91169 -0.00019 -0.00007 -0.00066 -0.00071 1.91099 A22 1.86718 -0.00003 -0.00005 -0.00051 -0.00053 1.86664 A23 1.94517 0.00005 -0.00086 0.00046 -0.00042 1.94475 A24 1.93601 0.00007 0.00009 -0.00001 0.00007 1.93608 A25 2.01189 -0.00012 -0.00187 -0.00154 -0.00342 2.00846 A26 1.91139 -0.00004 -0.00001 -0.00139 -0.00140 1.90999 A27 1.89987 -0.00011 0.00174 0.00219 0.00396 1.90383 A28 1.90277 0.00013 -0.00099 0.00055 -0.00045 1.90232 A29 1.94523 0.00004 -0.00066 -0.00058 -0.00129 1.94394 A30 1.93643 0.00000 -0.00003 0.00010 0.00008 1.93651 A31 1.86705 -0.00002 -0.00002 -0.00076 -0.00079 1.86627 A32 2.01627 -0.00011 -0.00201 -0.01309 -0.01506 2.00120 A33 1.91549 -0.00032 -0.00047 -0.01059 -0.01105 1.90444 A34 1.91141 0.00004 -0.00030 -0.00219 -0.00249 1.90891 A35 1.98532 0.00012 0.00002 0.00798 0.00801 1.99333 A36 1.95010 0.00017 0.00014 0.00663 0.00676 1.95687 A37 1.86975 0.00005 0.00058 -0.00080 -0.00022 1.86953 A38 1.83096 -0.00004 0.00009 -0.00009 -0.00002 1.83094 A39 1.91031 0.00007 -0.00006 0.00223 0.00216 1.91247 A40 1.91265 -0.00011 0.00061 -0.00254 -0.00196 1.91069 A41 1.98749 -0.00002 -0.00061 0.00284 0.00226 1.98975 A42 1.95198 0.00004 -0.00047 0.00068 0.00026 1.95224 A43 1.83098 0.00004 0.00013 -0.00128 -0.00119 1.82979 A44 1.86990 -0.00001 0.00033 -0.00185 -0.00152 1.86838 A45 1.90883 0.00005 0.00014 0.00088 0.00099 1.90982 A46 1.90361 -0.00003 0.00006 -0.00019 -0.00012 1.90350 A47 1.90347 -0.00003 0.00010 -0.00039 -0.00029 1.90318 A48 1.92821 0.00000 -0.00027 0.00062 0.00041 1.92862 A49 1.92845 -0.00002 -0.00021 0.00010 -0.00007 1.92837 A50 1.89088 0.00003 0.00018 -0.00105 -0.00095 1.88994 A51 1.05284 0.00002 0.00053 0.00443 0.00490 1.05774 A52 1.86646 0.00007 0.00441 0.01600 0.02040 1.88687 A53 1.86688 -0.00003 0.00359 0.01471 0.01825 1.88513 A54 1.90620 0.00000 -0.00068 -0.00271 -0.00348 1.90271 A55 1.90631 -0.00003 -0.00075 -0.00262 -0.00343 1.90287 D1 -1.00548 -0.00017 0.00000 -0.00346 -0.00347 -1.00894 D2 3.13638 -0.00017 -0.00286 -0.00037 -0.00322 3.13316 D3 1.02967 -0.00007 0.00063 -0.00037 0.00024 1.02992 D4 2.12451 -0.00012 0.00156 -0.00634 -0.00479 2.11973 D5 -0.01681 -0.00013 -0.00130 -0.00325 -0.00454 -0.02136 D6 -2.12352 -0.00003 0.00219 -0.00325 -0.00108 -2.12460 D7 0.00038 -0.00008 -0.00007 -0.00056 -0.00064 -0.00027 D8 3.12945 0.00001 0.00156 -0.00231 -0.00076 3.12870 D9 -3.12932 -0.00013 -0.00168 0.00239 0.00071 -3.12861 D10 -0.00024 -0.00004 -0.00004 0.00064 0.00059 0.00035 D11 3.08625 -0.00001 0.00036 0.00040 0.00074 3.08699 D12 -1.16587 0.00001 0.00080 0.00021 0.00102 -1.16485 D13 0.95471 0.00007 0.00018 0.00095 0.00115 0.95586 D14 -1.03472 0.00003 0.00316 -0.00155 0.00159 -1.03312 D15 0.99635 0.00005 0.00361 -0.00174 0.00187 0.99822 D16 3.11693 0.00012 0.00299 -0.00100 0.00200 3.11893 D17 1.07630 0.00011 0.00093 0.00151 0.00242 1.07872 D18 3.10736 0.00013 0.00137 0.00132 0.00270 3.11006 D19 -1.05524 0.00019 0.00075 0.00207 0.00282 -1.05242 D20 -0.97348 -0.00005 -0.00092 -0.00502 -0.00593 -0.97941 D21 1.17304 -0.00003 -0.00108 -0.00438 -0.00547 1.16757 D22 -3.01630 -0.00013 -0.00067 -0.00668 -0.00732 -3.02362 D23 1.05636 -0.00005 -0.00096 -0.00653 -0.00751 1.04885 D24 -3.08029 -0.00003 -0.00112 -0.00589 -0.00705 -3.08735 D25 -0.98646 -0.00013 -0.00071 -0.00819 -0.00890 -0.99535 D26 -3.10912 0.00001 -0.00042 -0.00483 -0.00525 -3.11437 D27 -0.96260 0.00003 -0.00058 -0.00419 -0.00479 -0.96738 D28 1.13124 -0.00007 -0.00017 -0.00649 -0.00663 1.12461 D29 1.00460 0.00019 -0.00002 0.00593 0.00590 1.01050 D30 -2.12479 0.00010 -0.00161 0.00764 0.00603 -2.11876 D31 -3.13615 0.00017 0.00305 0.00018 0.00323 -3.13292 D32 0.01764 0.00009 0.00146 0.00190 0.00336 0.02100 D33 -1.02923 -0.00001 -0.00058 -0.00046 -0.00103 -1.03027 D34 2.12456 -0.00010 -0.00217 0.00126 -0.00091 2.12366 D35 -0.95236 -0.00012 0.00034 -0.00761 -0.00727 -0.95963 D36 -3.08301 -0.00008 0.00006 -0.00741 -0.00731 -3.09032 D37 1.16929 -0.00006 -0.00031 -0.00802 -0.00832 1.16097 D38 -3.11582 -0.00015 -0.00255 -0.00220 -0.00475 -3.12058 D39 1.03672 -0.00010 -0.00284 -0.00199 -0.00480 1.03192 D40 -0.99418 -0.00009 -0.00321 -0.00260 -0.00581 -0.99999 D41 1.05531 -0.00003 0.00025 -0.00311 -0.00286 1.05245 D42 -1.07533 0.00002 -0.00004 -0.00290 -0.00291 -1.07824 D43 -3.10623 0.00003 -0.00041 -0.00351 -0.00392 -3.11015 D44 -1.17037 -0.00009 0.00016 -0.00358 -0.00343 -1.17380 D45 0.97640 -0.00006 -0.00016 -0.00369 -0.00382 0.97257 D46 3.01858 0.00000 -0.00024 -0.00031 -0.00055 3.01803 D47 3.08308 -0.00007 0.00005 -0.00256 -0.00253 3.08055 D48 -1.05334 -0.00004 -0.00028 -0.00266 -0.00293 -1.05626 D49 0.98885 0.00002 -0.00035 0.00071 0.00035 0.98920 D50 0.96503 -0.00008 -0.00028 -0.00379 -0.00408 0.96095 D51 3.11179 -0.00005 -0.00061 -0.00389 -0.00447 3.10732 D52 -1.12921 0.00000 -0.00068 -0.00052 -0.00120 -1.13041 D53 -1.44092 0.00025 0.00258 0.00574 0.00837 -1.43255 D54 2.78929 0.00012 0.00285 0.00441 0.00730 2.79658 D55 0.67024 0.00002 0.00328 0.00447 0.00781 0.67804 D56 -0.00165 0.00005 -0.00030 0.00467 0.00437 0.00271 D57 2.10160 -0.00009 0.00144 0.00611 0.00757 2.10917 D58 -2.10291 -0.00009 0.00096 0.00483 0.00579 -2.09712 D59 -2.10660 0.00019 -0.00222 0.00621 0.00400 -2.10260 D60 -0.00335 0.00005 -0.00048 0.00765 0.00721 0.00386 D61 2.07533 0.00006 -0.00096 0.00637 0.00543 2.08076 D62 2.09807 0.00015 -0.00166 0.00655 0.00490 2.10298 D63 -2.08186 0.00001 0.00009 0.00800 0.00811 -2.07375 D64 -0.00318 0.00001 -0.00040 0.00672 0.00633 0.00315 D65 -0.73178 -0.00004 -0.00384 -0.00706 -0.01093 -0.74272 D66 1.01744 -0.00011 -0.00181 0.00268 0.00091 1.01835 D67 1.44132 -0.00021 -0.00165 -0.00706 -0.00869 1.43263 D68 -0.66868 -0.00012 -0.00237 -0.00641 -0.00876 -0.67744 D69 -2.78821 -0.00013 -0.00192 -0.00569 -0.00758 -2.79579 D70 0.73129 0.00009 0.00343 0.00763 0.01112 0.74241 D71 -1.01723 -0.00001 0.00002 -0.00429 -0.00435 -1.02158 D72 -0.00210 0.00010 0.00070 0.00606 0.00675 0.00465 D73 -2.12511 0.00016 0.00029 0.00730 0.00756 -2.11755 D74 2.13702 0.00013 0.00002 0.00990 0.00991 2.14693 D75 2.12402 -0.00017 -0.00002 -0.00444 -0.00447 2.11955 D76 0.00101 -0.00011 -0.00043 -0.00321 -0.00366 -0.00265 D77 -2.02005 -0.00014 -0.00070 -0.00061 -0.00131 -2.02136 D78 -2.13921 -0.00005 0.00078 -0.00220 -0.00143 -2.14064 D79 2.02097 0.00002 0.00037 -0.00097 -0.00062 2.02035 D80 -0.00009 -0.00001 0.00010 0.00163 0.00173 0.00164 D81 -1.89477 -0.00008 0.00175 0.00934 0.01108 -1.88369 D82 2.26851 0.00022 0.00193 0.01824 0.02015 2.28866 D83 0.19364 0.00002 0.00145 0.01104 0.01249 0.20613 D84 1.89481 0.00010 -0.00195 -0.01018 -0.01214 1.88267 D85 -0.19349 0.00000 -0.00164 -0.01365 -0.01528 -0.20876 D86 -2.27059 -0.00006 -0.00135 -0.01291 -0.01426 -2.28485 D87 2.58837 -0.00003 -0.00080 -0.00378 -0.00468 2.58368 D88 -2.58877 0.00000 0.00135 0.00670 0.00813 -2.58064 D89 0.49288 -0.00003 -0.00080 -0.00449 -0.00542 0.48746 D90 1.59893 0.00001 0.00135 0.00599 0.00739 1.60632 D91 -1.59936 -0.00005 -0.00072 -0.00364 -0.00446 -1.60382 D92 -0.49331 -0.00002 0.00143 0.00684 0.00835 -0.48496 D93 2.39296 -0.00002 0.00298 0.02032 0.02326 2.41622 D94 -1.79161 0.00003 0.00303 0.02166 0.02466 -1.76695 D95 0.32309 0.00002 0.00272 0.02150 0.02422 0.34731 D96 -2.39314 0.00001 -0.00288 -0.01928 -0.02214 -2.41527 D97 1.79138 -0.00002 -0.00298 -0.02018 -0.02312 1.76825 D98 -0.32318 -0.00003 -0.00264 -0.02034 -0.02298 -0.34616 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.036137 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-3.139652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662145 0.292352 -0.040854 2 6 0 -0.470589 0.917054 0.654105 3 6 0 -0.470065 -1.673242 0.652959 4 6 0 -1.662003 -1.047425 -0.041303 5 1 0 -2.447418 0.898806 -0.484619 6 1 0 -2.447326 -1.653164 -0.485938 7 6 0 -0.440720 0.398184 2.118925 8 1 0 0.447444 0.796859 2.619761 9 1 0 -1.311562 0.790235 2.653607 10 6 0 -0.442784 -1.156280 2.118694 11 1 0 0.442900 -1.556750 2.623135 12 1 0 -1.316202 -1.546614 2.650431 13 1 0 -0.493461 -2.766802 0.628765 14 1 0 -0.492805 2.010696 0.631739 15 6 0 0.790989 -1.157727 -0.087675 16 1 0 0.805835 -1.571362 -1.100551 17 6 0 0.788091 0.398304 -0.090206 18 1 0 0.804128 0.804045 -1.106374 19 6 0 2.596642 -0.375435 1.125934 20 1 0 3.676341 -0.375032 0.934431 21 1 0 2.417176 -0.373334 2.213914 22 8 0 2.021616 0.767351 0.527535 23 8 0 2.023996 -1.521597 0.532848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514274 0.000000 3 C 2.401248 2.590297 0.000000 4 C 1.339777 2.400467 1.514716 0.000000 5 H 1.086907 2.281421 3.437941 2.145045 0.000000 6 H 2.144678 3.437035 2.281896 1.086900 2.551970 7 C 2.483490 1.554289 2.537858 2.871916 3.325041 8 H 3.432749 2.172794 3.288090 3.864248 4.245915 9 H 2.762412 2.172862 3.283204 3.280601 3.339225 10 C 2.872112 2.538604 1.554469 2.482727 3.875458 11 H 3.866165 3.291086 2.174551 3.433550 4.903247 12 H 3.277879 3.281774 2.172988 2.759384 4.133796 13 H 3.342549 3.684014 1.094077 2.184202 4.300494 14 H 2.184592 1.094096 3.684070 3.342472 2.510592 15 C 2.850051 2.539002 1.550662 2.455909 3.856705 16 H 3.269145 3.301559 2.170966 2.736191 4.130951 17 C 2.453022 1.551572 2.535065 2.845257 3.297663 18 H 2.734897 2.176456 3.294810 3.262533 3.311814 19 C 4.465937 3.361704 3.363436 4.466550 5.446110 20 H 5.467725 4.352597 4.353994 5.468281 6.413797 21 H 4.708288 3.526654 3.530227 4.709576 5.706548 22 O 3.757497 2.499903 3.490086 4.145605 4.584104 23 O 4.148154 3.490656 2.501552 3.760463 5.185281 6 7 8 9 10 6 H 0.000000 7 C 3.875539 0.000000 8 H 4.901803 1.094812 0.000000 9 H 4.137258 1.094511 1.759344 0.000000 10 C 3.324032 1.554465 2.204161 2.197686 0.000000 11 H 4.246061 2.203810 2.353616 2.930426 1.095113 12 H 3.335806 2.198000 2.933130 2.336855 1.094514 13 H 2.510047 3.498641 4.189158 4.173941 2.194593 14 H 4.300375 2.194227 2.511911 2.499569 3.499040 15 C 3.300115 2.967667 3.356879 3.966094 2.527897 16 H 3.311721 3.974674 4.424662 4.914693 3.477770 17 C 3.851370 2.527892 2.760219 3.477163 2.968337 18 H 4.122472 3.480937 3.743174 4.314370 3.974761 19 C 5.447232 3.287869 2.867899 4.355069 3.291413 20 H 6.414855 4.353285 3.826153 5.403017 4.356607 21 H 5.708813 2.961728 2.326781 3.930739 2.966723 22 O 5.182419 2.954980 2.618453 3.953578 3.507907 23 O 4.587805 3.503716 3.495134 4.579097 2.955228 11 12 13 14 15 11 H 0.000000 12 H 1.759343 0.000000 13 H 2.513665 2.500579 0.000000 14 H 4.191405 4.172236 4.777499 0.000000 15 C 2.762042 3.476882 2.179959 3.493506 0.000000 16 H 3.741360 4.309700 2.471392 4.185503 1.094181 17 C 3.362085 3.965078 3.489583 2.182134 1.556035 18 H 4.428665 4.912736 4.176768 2.481749 2.210535 19 C 2.876755 4.359598 3.938851 3.934784 2.311971 20 H 3.834491 5.407656 4.816767 4.813014 3.159520 21 H 2.337884 3.937670 4.088178 4.081037 2.925246 22 O 3.505043 4.582810 4.338905 2.806970 2.366189 23 O 2.621145 3.954960 2.810219 4.338336 1.427500 16 17 18 19 20 16 H 0.000000 17 C 2.213752 0.000000 18 H 2.375415 1.094294 0.000000 19 C 3.097494 2.312688 3.096365 0.000000 20 H 3.716472 3.160683 3.715469 1.096552 0.000000 21 H 3.875225 2.925459 3.874590 1.102684 1.795154 22 O 3.098124 1.428070 2.037960 1.412336 2.051516 23 O 2.038232 2.366786 3.095761 1.411864 2.050883 21 22 23 21 H 0.000000 22 O 2.074006 0.000000 23 O 2.073422 2.288955 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.016786 -0.672418 -0.670805 2 6 0 0.796570 -1.295481 -0.025907 3 6 0 0.797099 1.294809 -0.031764 4 6 0 2.017183 0.667356 -0.673685 5 1 0 2.819949 -1.279924 -1.079747 6 1 0 2.820901 1.272039 -1.085688 7 6 0 0.704769 -0.773929 1.435383 8 1 0 -0.204003 -1.171414 1.898799 9 1 0 1.551984 -1.165273 2.007249 10 6 0 0.707443 0.780531 1.432427 11 1 0 -0.198695 1.182195 1.898102 12 1 0 1.557660 1.171564 2.000042 13 1 0 0.821925 2.388315 -0.056923 14 1 0 0.819292 -2.389169 -0.045331 15 6 0 -0.431589 0.778334 -0.824311 16 1 0 -0.403278 1.190125 -1.837652 17 6 0 -0.429189 -0.777700 -0.823900 18 1 0 -0.402247 -1.185290 -1.839096 19 6 0 -2.287419 -0.001182 0.312993 20 1 0 -3.358019 -0.001599 0.075844 21 1 0 -2.154285 -0.001353 1.407611 22 8 0 -1.687960 -1.145236 -0.258395 23 8 0 -1.689677 1.143718 -0.257331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104244 1.1801742 1.0819641 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7778898176 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.30D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000503 -0.001852 -0.000005 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584866638 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0092 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 6 -0.000017941 -0.000294993 -0.000037499 2 6 0.000063104 -0.000011538 -0.000028461 3 6 -0.000210181 -0.000713397 0.000948547 4 6 0.000307700 0.000300204 -0.000324566 5 1 -0.000037200 -0.000028574 0.000058772 6 1 0.000012518 -0.000043675 0.000079633 7 6 0.000116377 -0.000041608 -0.000118038 8 1 -0.000003616 0.000000822 0.000066783 9 1 0.000006188 0.000066904 -0.000017209 10 6 0.000331825 0.000060255 -0.000073771 11 1 -0.000089834 -0.000003693 -0.000146408 12 1 -0.000013358 -0.000000075 -0.000026868 13 1 -0.000134820 -0.000050225 0.000089626 14 1 0.000019181 -0.000030897 -0.000086869 15 6 -0.000899900 0.000718687 -0.000363101 16 1 0.000416934 0.000432042 -0.000264008 17 6 0.000425736 -0.000391469 -0.000271318 18 1 -0.000095596 0.000100029 0.000059158 19 6 0.000142162 0.000191181 0.000458955 20 1 0.000070311 0.000032659 -0.000020414 21 1 0.000093151 0.000017518 -0.000058446 22 8 -0.000097860 0.000132225 0.000065052 23 8 -0.000404882 -0.000442382 0.000010450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948547 RMS 0.000271144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396977 RMS 0.000109321 Search for a local minimum. Step number 13 out of a maximum of 138 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 7 9 8 10 11 12 13 DE= -6.61D-06 DEPred=-3.14D-05 R= 2.10D-01 Trust test= 2.10D-01 RLast= 9.99D-02 DXMaxT set to 6.58D-01 ITU= 0 1 -1 0 -1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00092 0.00154 0.00227 0.00655 0.01030 Eigenvalues --- 0.01348 0.01454 0.01621 0.01705 0.01778 Eigenvalues --- 0.01992 0.02098 0.02469 0.02999 0.03146 Eigenvalues --- 0.03297 0.03330 0.03602 0.04077 0.04244 Eigenvalues --- 0.04567 0.04873 0.04960 0.05048 0.05695 Eigenvalues --- 0.05765 0.06106 0.06473 0.06567 0.07639 Eigenvalues --- 0.08490 0.09030 0.10412 0.10949 0.11409 Eigenvalues --- 0.11811 0.14439 0.15117 0.15621 0.17991 Eigenvalues --- 0.18620 0.18721 0.23400 0.23965 0.26919 Eigenvalues --- 0.27247 0.29425 0.30126 0.30829 0.31834 Eigenvalues --- 0.32440 0.32864 0.34187 0.35307 0.35326 Eigenvalues --- 0.35444 0.35463 0.36349 0.38200 0.38263 Eigenvalues --- 0.40757 0.41305 0.42706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.31138748D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55100 0.43688 0.01319 -0.00107 Iteration 1 RMS(Cart)= 0.00351739 RMS(Int)= 0.00001805 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00007 0.00037 0.00033 0.00070 2.86226 R2 2.53181 -0.00021 0.00025 -0.00111 -0.00086 2.53095 R3 2.05396 -0.00001 -0.00006 0.00006 0.00000 2.05396 R4 2.93718 0.00006 -0.00062 0.00074 0.00013 2.93731 R5 2.06754 -0.00003 0.00001 -0.00007 -0.00006 2.06748 R6 2.93205 -0.00012 -0.00001 -0.00167 -0.00167 2.93037 R7 2.86240 -0.00011 -0.00023 -0.00052 -0.00076 2.86164 R8 2.93752 -0.00019 -0.00087 0.00062 -0.00025 2.93727 R9 2.06751 0.00005 0.00002 -0.00001 0.00001 2.06752 R10 2.93033 0.00029 0.00266 -0.00304 -0.00037 2.92996 R11 2.05394 -0.00002 -0.00004 0.00004 0.00000 2.05394 R12 2.06890 0.00001 -0.00027 0.00075 0.00050 2.06940 R13 2.06833 0.00001 0.00003 0.00000 0.00003 2.06836 R14 2.93751 0.00008 0.00005 -0.00008 0.00001 2.93752 R15 4.39698 -0.00010 0.01635 0.00812 0.02444 4.42142 R16 2.06946 -0.00015 -0.00049 0.00009 -0.00039 2.06908 R17 2.06833 0.00000 0.00002 0.00001 0.00003 2.06837 R18 4.41796 -0.00002 0.00201 -0.01064 -0.00865 4.40931 R19 2.06770 0.00009 0.00017 0.00011 0.00028 2.06798 R20 2.94048 -0.00040 0.00062 -0.00215 -0.00153 2.93895 R21 2.69758 0.00004 0.00041 0.00054 0.00096 2.69854 R22 2.06792 -0.00002 0.00001 -0.00015 -0.00014 2.06778 R23 2.69866 0.00010 0.00003 -0.00082 -0.00080 2.69786 R24 2.07218 0.00007 0.00043 -0.00013 0.00029 2.07248 R25 2.08377 -0.00021 -0.00028 -0.00013 -0.00043 2.08335 R26 2.66893 0.00017 0.00076 -0.00082 -0.00005 2.66887 R27 2.66804 0.00036 0.00124 -0.00024 0.00101 2.66904 A1 1.99612 0.00000 0.00041 0.00052 0.00093 1.99705 A2 2.12434 0.00003 -0.00031 -0.00003 -0.00035 2.12399 A3 2.16265 -0.00003 -0.00009 -0.00053 -0.00062 2.16203 A4 1.88591 -0.00002 0.00086 -0.00176 -0.00089 1.88502 A5 1.96818 0.00004 -0.00070 0.00009 -0.00061 1.96757 A6 1.85485 0.00002 0.00135 0.00057 0.00191 1.85677 A7 1.93194 0.00001 0.00014 0.00057 0.00070 1.93265 A8 1.90170 0.00001 -0.00216 0.00227 0.00011 1.90181 A9 1.91863 -0.00006 0.00047 -0.00163 -0.00116 1.91748 A10 1.88451 0.00014 0.00210 -0.00101 0.00110 1.88560 A11 1.96709 -0.00002 -0.00003 0.00102 0.00099 1.96808 A12 1.85842 -0.00029 -0.00123 -0.00247 -0.00370 1.85472 A13 1.93225 -0.00001 0.00009 -0.00031 -0.00022 1.93203 A14 1.90237 -0.00006 -0.00292 0.00228 -0.00065 1.90171 A15 1.91678 0.00022 0.00181 0.00047 0.00229 1.91907 A16 1.99664 0.00008 0.00021 -0.00051 -0.00029 1.99635 A17 2.16201 0.00003 0.00028 0.00030 0.00057 2.16258 A18 2.12446 -0.00011 -0.00049 0.00016 -0.00033 2.12414 A19 1.90197 0.00004 -0.00028 0.00197 0.00169 1.90366 A20 1.90236 -0.00002 -0.00033 0.00012 -0.00021 1.90215 A21 1.91099 0.00002 0.00027 -0.00098 -0.00071 1.91027 A22 1.86664 -0.00005 0.00017 -0.00081 -0.00065 1.86599 A23 1.94475 -0.00001 0.00019 -0.00059 -0.00038 1.94437 A24 1.93608 0.00001 -0.00005 0.00035 0.00031 1.93639 A25 2.00846 -0.00001 0.00131 -0.00615 -0.00482 2.00364 A26 1.90999 -0.00004 0.00058 0.00043 0.00101 1.91100 A27 1.90383 0.00010 -0.00176 0.00116 -0.00063 1.90320 A28 1.90232 -0.00009 0.00028 -0.00101 -0.00072 1.90160 A29 1.94394 0.00001 0.00064 -0.00020 0.00047 1.94441 A30 1.93651 0.00003 -0.00007 -0.00016 -0.00024 1.93627 A31 1.86627 -0.00001 0.00028 -0.00024 0.00004 1.86631 A32 2.00120 0.00003 0.00661 -0.00015 0.00645 2.00766 A33 1.90444 0.00033 0.00528 0.00211 0.00740 1.91184 A34 1.90891 0.00022 0.00108 0.00278 0.00385 1.91276 A35 1.99333 -0.00030 -0.00378 -0.00227 -0.00605 1.98728 A36 1.95687 -0.00031 -0.00318 -0.00177 -0.00495 1.95191 A37 1.86953 -0.00003 0.00009 -0.00060 -0.00050 1.86903 A38 1.83094 0.00005 0.00004 -0.00055 -0.00050 1.83043 A39 1.91247 -0.00010 -0.00092 -0.00184 -0.00276 1.90971 A40 1.91069 0.00001 0.00148 -0.00583 -0.00434 1.90635 A41 1.98975 -0.00010 -0.00130 0.00125 -0.00005 1.98970 A42 1.95224 0.00002 -0.00042 0.00420 0.00377 1.95601 A43 1.82979 0.00014 0.00054 0.00116 0.00172 1.83151 A44 1.86838 0.00004 0.00056 0.00166 0.00221 1.87059 A45 1.90982 -0.00007 -0.00045 0.00053 0.00010 1.90992 A46 1.90350 -0.00001 0.00004 -0.00036 -0.00032 1.90317 A47 1.90318 0.00008 0.00012 0.00010 0.00022 1.90340 A48 1.92862 0.00013 -0.00017 -0.00023 -0.00043 1.92819 A49 1.92837 0.00005 0.00007 -0.00018 -0.00014 1.92823 A50 1.88994 -0.00018 0.00040 0.00014 0.00058 1.89051 A51 1.05774 0.00002 -0.00206 0.00001 -0.00203 1.05572 A52 1.88687 -0.00010 -0.00894 0.00295 -0.00599 1.88088 A53 1.88513 -0.00003 -0.00817 0.00549 -0.00267 1.88246 A54 1.90271 -0.00002 0.00156 -0.00100 0.00059 1.90330 A55 1.90287 0.00001 0.00152 -0.00089 0.00065 1.90352 D1 -1.00894 0.00004 0.00127 -0.00183 -0.00057 -1.00951 D2 3.13316 0.00001 0.00094 -0.00136 -0.00043 3.13273 D3 1.02992 0.00005 -0.00012 0.00023 0.00010 1.03002 D4 2.11973 0.00002 0.00181 -0.00519 -0.00339 2.11634 D5 -0.02136 -0.00001 0.00148 -0.00472 -0.00324 -0.02460 D6 -2.12460 0.00003 0.00042 -0.00314 -0.00272 -2.12732 D7 -0.00027 0.00009 0.00032 -0.00010 0.00022 -0.00004 D8 3.12870 0.00002 0.00027 -0.00386 -0.00359 3.12511 D9 -3.12861 0.00011 -0.00023 0.00334 0.00311 -3.12550 D10 0.00035 0.00004 -0.00029 -0.00041 -0.00070 -0.00035 D11 3.08699 0.00000 0.00009 0.00202 0.00213 3.08912 D12 -1.16485 -0.00004 -0.00004 0.00221 0.00217 -1.16268 D13 0.95586 -0.00003 -0.00013 0.00211 0.00198 0.95784 D14 -1.03312 0.00004 -0.00011 0.00131 0.00122 -1.03191 D15 0.99822 0.00000 -0.00024 0.00150 0.00126 0.99948 D16 3.11893 0.00001 -0.00034 0.00140 0.00106 3.11999 D17 1.07872 -0.00001 -0.00083 0.00111 0.00029 1.07901 D18 3.11006 -0.00006 -0.00096 0.00130 0.00033 3.11039 D19 -1.05242 -0.00004 -0.00106 0.00120 0.00014 -1.05227 D20 -0.97941 0.00011 0.00254 0.00337 0.00591 -0.97351 D21 1.16757 0.00007 0.00238 0.00360 0.00598 1.17355 D22 -3.02362 0.00006 0.00329 0.00238 0.00566 -3.01796 D23 1.04885 0.00010 0.00319 0.00273 0.00593 1.05478 D24 -3.08735 0.00006 0.00303 0.00296 0.00600 -3.08135 D25 -0.99535 0.00005 0.00394 0.00174 0.00568 -0.98968 D26 -3.11437 0.00009 0.00229 0.00385 0.00614 -3.10823 D27 -0.96738 0.00005 0.00213 0.00408 0.00621 -0.96118 D28 1.12461 0.00004 0.00304 0.00285 0.00589 1.13050 D29 1.01050 -0.00009 -0.00246 0.00093 -0.00152 1.00898 D30 -2.11876 -0.00002 -0.00241 0.00459 0.00219 -2.11657 D31 -3.13292 -0.00001 -0.00087 0.00049 -0.00038 -3.13330 D32 0.02100 0.00006 -0.00082 0.00416 0.00333 0.02433 D33 -1.03027 0.00006 0.00054 0.00005 0.00059 -1.02967 D34 2.12366 0.00013 0.00058 0.00372 0.00430 2.12796 D35 -0.95963 0.00015 0.00316 -0.00007 0.00309 -0.95653 D36 -3.09032 0.00010 0.00313 -0.00083 0.00228 -3.08804 D37 1.16097 0.00010 0.00362 -0.00063 0.00298 1.16395 D38 -3.12058 0.00008 0.00172 -0.00046 0.00126 -3.11932 D39 1.03192 0.00004 0.00168 -0.00122 0.00044 1.03236 D40 -0.99999 0.00004 0.00217 -0.00102 0.00115 -0.99884 D41 1.05245 -0.00015 0.00131 -0.00233 -0.00102 1.05143 D42 -1.07824 -0.00019 0.00127 -0.00309 -0.00184 -1.08008 D43 -3.11015 -0.00019 0.00176 -0.00289 -0.00113 -3.11128 D44 -1.17380 0.00013 0.00143 0.00303 0.00446 -1.16934 D45 0.97257 0.00011 0.00162 0.00398 0.00560 0.97818 D46 3.01803 0.00014 0.00004 0.00376 0.00380 3.02184 D47 3.08055 0.00014 0.00108 0.00438 0.00545 3.08600 D48 -1.05626 0.00012 0.00127 0.00533 0.00660 -1.04966 D49 0.98920 0.00015 -0.00031 0.00512 0.00480 0.99399 D50 0.96095 0.00005 0.00170 0.00302 0.00471 0.96565 D51 3.10732 0.00003 0.00188 0.00397 0.00585 3.11317 D52 -1.13041 0.00006 0.00030 0.00376 0.00405 -1.12635 D53 -1.43255 -0.00003 -0.00351 0.00294 -0.00060 -1.43315 D54 2.79658 0.00000 -0.00307 0.00220 -0.00088 2.79571 D55 0.67804 0.00001 -0.00324 0.00264 -0.00061 0.67743 D56 0.00271 -0.00010 -0.00213 -0.00173 -0.00386 -0.00115 D57 2.10917 0.00000 -0.00354 -0.00013 -0.00368 2.10550 D58 -2.09712 0.00002 -0.00282 -0.00066 -0.00348 -2.10060 D59 -2.10260 -0.00016 -0.00209 -0.00317 -0.00526 -2.10785 D60 0.00386 -0.00006 -0.00350 -0.00156 -0.00507 -0.00121 D61 2.08076 -0.00004 -0.00277 -0.00210 -0.00487 2.07589 D62 2.10298 -0.00010 -0.00239 -0.00200 -0.00439 2.09859 D63 -2.07375 0.00000 -0.00380 -0.00039 -0.00421 -2.07795 D64 0.00315 0.00001 -0.00308 -0.00092 -0.00401 -0.00086 D65 -0.74272 0.00003 0.00471 -0.00425 0.00047 -0.74225 D66 1.01835 0.00005 -0.00066 0.00066 -0.00003 1.01832 D67 1.43263 0.00010 0.00400 -0.00469 -0.00071 1.43193 D68 -0.67744 0.00008 0.00403 -0.00587 -0.00185 -0.67929 D69 -2.79579 0.00004 0.00356 -0.00540 -0.00186 -2.79765 D70 0.74241 -0.00003 -0.00495 0.00572 0.00075 0.74316 D71 -1.02158 0.00006 0.00173 0.00508 0.00683 -1.01475 D72 0.00465 -0.00018 -0.00291 -0.00480 -0.00771 -0.00306 D73 -2.11755 -0.00013 -0.00386 0.00105 -0.00281 -2.12035 D74 2.14693 -0.00027 -0.00463 -0.00362 -0.00826 2.13867 D75 2.11955 0.00020 0.00241 -0.00138 0.00103 2.12058 D76 -0.00265 0.00025 0.00146 0.00447 0.00593 0.00328 D77 -2.02136 0.00011 0.00069 -0.00020 0.00048 -2.02088 D78 -2.14064 0.00003 0.00099 -0.00328 -0.00229 -2.14293 D79 2.02035 0.00008 0.00004 0.00257 0.00261 2.02296 D80 0.00164 -0.00006 -0.00073 -0.00210 -0.00284 -0.00120 D81 -1.88369 -0.00008 -0.00487 0.00162 -0.00324 -1.88693 D82 2.28866 -0.00029 -0.00922 0.00080 -0.00843 2.28023 D83 0.20613 0.00006 -0.00563 0.00339 -0.00224 0.20389 D84 1.88267 -0.00007 0.00531 -0.00074 0.00457 1.88724 D85 -0.20876 0.00002 0.00681 0.00005 0.00685 -0.20191 D86 -2.28485 -0.00009 0.00675 -0.00613 0.00061 -2.28424 D87 2.58368 0.00001 0.00207 -0.00263 -0.00051 2.58317 D88 -2.58064 0.00000 -0.00349 -0.00089 -0.00443 -2.58507 D89 0.48746 -0.00002 0.00241 -0.00238 0.00009 0.48755 D90 1.60632 -0.00002 -0.00315 -0.00064 -0.00383 1.60249 D91 -1.60382 0.00009 0.00197 -0.00228 -0.00026 -1.60408 D92 -0.48496 0.00009 -0.00359 -0.00054 -0.00417 -0.48913 D93 2.41622 -0.00007 -0.01044 0.00210 -0.00832 2.40790 D94 -1.76695 -0.00008 -0.01108 0.00239 -0.00867 -1.77561 D95 0.34731 -0.00005 -0.01084 0.00210 -0.00874 0.33857 D96 -2.41527 0.00007 0.00997 -0.00334 0.00662 -2.40865 D97 1.76825 0.00008 0.01041 -0.00395 0.00643 1.77469 D98 -0.34616 0.00000 0.01032 -0.00364 0.00669 -0.33947 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.017496 0.001800 NO RMS Displacement 0.003518 0.001200 NO Predicted change in Energy=-1.651793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661489 0.289864 -0.042507 2 6 0 -0.470407 0.916772 0.652084 3 6 0 -0.469992 -1.673938 0.654120 4 6 0 -1.661351 -1.049455 -0.041464 5 1 0 -2.448200 0.895265 -0.485163 6 1 0 -2.447798 -1.656198 -0.482732 7 6 0 -0.442295 0.400115 2.117792 8 1 0 0.443679 0.800781 2.621492 9 1 0 -1.315209 0.791036 2.649949 10 6 0 -0.441041 -1.154355 2.118757 11 1 0 0.446032 -1.552950 2.621794 12 1 0 -1.312908 -1.545907 2.652176 13 1 0 -0.492363 -2.767572 0.632168 14 1 0 -0.493847 2.010302 0.627271 15 6 0 0.787931 -1.155393 -0.089311 16 1 0 0.806412 -1.562104 -1.105088 17 6 0 0.789967 0.399832 -0.088765 18 1 0 0.806160 0.811326 -1.102535 19 6 0 2.596683 -0.379763 1.126588 20 1 0 3.675676 -0.380185 0.930266 21 1 0 2.421973 -0.380522 2.215115 22 8 0 2.021029 0.766005 0.534599 23 8 0 2.019437 -1.523833 0.532657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514644 0.000000 3 C 2.400307 2.590711 0.000000 4 C 1.339320 2.401127 1.514316 0.000000 5 H 1.086908 2.281547 3.436870 2.144280 0.000000 6 H 2.144584 3.437740 2.281329 1.086900 2.551465 7 C 2.483039 1.554358 2.538660 2.872236 3.323282 8 H 3.433607 2.174299 3.290832 3.865988 4.245374 9 H 2.760508 2.172779 3.282350 3.278861 3.335185 10 C 2.871641 2.538023 1.554337 2.483287 3.874278 11 H 3.864726 3.289247 2.173817 3.433296 4.901379 12 H 3.279159 3.282525 2.172355 2.761083 4.134140 13 H 3.342149 3.684464 1.094084 2.184546 4.300013 14 H 2.184467 1.094062 3.684414 3.342512 2.510042 15 C 2.844401 2.535142 1.550467 2.452039 3.851550 16 H 3.263342 3.295868 2.176356 2.735682 4.124981 17 C 2.454357 1.550686 2.537696 2.848093 3.299744 18 H 2.735849 2.172424 3.300142 3.267567 3.313465 19 C 4.466230 3.363510 3.361936 4.465836 5.447410 20 H 5.466313 4.353100 4.351622 5.465898 6.413428 21 H 4.713908 3.534388 3.531726 4.713083 5.712942 22 O 3.757751 2.498756 3.488953 4.145801 4.585916 23 O 4.143613 3.488573 2.496907 3.755377 5.181484 6 7 8 9 10 6 H 0.000000 7 C 3.874686 0.000000 8 H 4.902407 1.095079 0.000000 9 H 4.133450 1.094527 1.759146 0.000000 10 C 3.323652 1.554471 2.204094 2.197927 0.000000 11 H 4.245350 2.203997 2.353731 2.932070 1.094908 12 H 3.335834 2.197847 2.931464 2.336945 1.094532 13 H 2.510355 3.499118 4.191268 4.172794 2.194322 14 H 4.300378 2.194770 2.513725 2.500495 3.498910 15 C 3.297806 2.967215 3.360591 3.964256 2.527041 16 H 3.314523 3.974485 4.427437 4.913130 3.480743 17 C 3.855593 2.527324 2.761552 3.476401 2.967160 18 H 4.130505 3.478253 3.741641 4.310656 3.974435 19 C 5.446649 3.290302 2.874691 4.358245 3.288185 20 H 6.412620 4.356234 3.834153 5.407218 4.354218 21 H 5.711426 2.970336 2.339714 3.940578 2.967314 22 O 5.183863 2.950990 2.616173 3.950420 3.501304 23 O 4.583091 3.503478 3.500011 4.578364 2.950624 11 12 13 14 15 11 H 0.000000 12 H 1.759217 0.000000 13 H 2.512868 2.499239 0.000000 14 H 4.190258 4.173455 4.777877 0.000000 15 C 2.761347 3.475885 2.181469 3.489708 0.000000 16 H 3.744276 4.313793 2.481537 4.177777 1.094330 17 C 3.358390 3.964940 3.492359 2.180481 1.555226 18 H 4.426072 4.913741 4.183763 2.473820 2.212451 19 C 2.870071 4.355711 3.935516 3.938668 2.313352 20 H 3.829784 5.404614 4.812590 4.815719 3.159043 21 H 2.333305 3.936811 4.086206 4.091368 2.929316 22 O 3.494932 4.576484 4.337375 2.807394 2.366762 23 O 2.615520 3.949351 2.804626 4.337702 1.428006 16 17 18 19 20 16 H 0.000000 17 C 2.209610 0.000000 18 H 2.373432 1.094220 0.000000 19 C 3.095703 2.312807 3.097362 0.000000 20 H 3.711101 3.158190 3.712963 1.096708 0.000000 21 H 3.876844 2.929208 3.877905 1.102459 1.795163 22 O 3.095797 1.427648 2.039158 1.412308 2.051380 23 O 2.038407 2.366062 3.098203 1.412396 2.051621 21 22 23 21 H 0.000000 22 O 2.073503 0.000000 23 O 2.073610 2.289839 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.016854 -0.667987 -0.672146 2 6 0 0.796612 -1.295266 -0.030526 3 6 0 0.796135 1.295442 -0.026962 4 6 0 2.016685 0.671332 -0.670310 5 1 0 2.822112 -1.273152 -1.080439 6 1 0 2.821630 1.278310 -1.076504 7 6 0 0.704622 -0.779481 1.432872 8 1 0 -0.202477 -1.180415 1.897221 9 1 0 1.553498 -1.170751 2.002351 10 6 0 0.703343 0.774988 1.434709 11 1 0 -0.204817 1.173314 1.898826 12 1 0 1.551125 1.166190 2.005872 13 1 0 0.819452 2.389089 -0.047265 14 1 0 0.821100 -2.388781 -0.054946 15 6 0 -0.428181 0.777386 -0.824845 16 1 0 -0.402349 1.184704 -1.840219 17 6 0 -0.430255 -0.777839 -0.825318 18 1 0 -0.402233 -1.188727 -1.839074 19 6 0 -2.288238 0.001097 0.310566 20 1 0 -3.357644 0.001676 0.067382 21 1 0 -2.161157 0.001201 1.405675 22 8 0 -1.687330 -1.144338 -0.256444 23 8 0 -1.685632 1.145500 -0.256947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107059 1.1811899 1.0826471 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8977503723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001166 0.000368 -0.000022 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.584874144 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0092 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 6 -0.000018565 0.000290747 -0.000099314 2 6 -0.000235493 0.000356900 0.000460934 3 6 -0.000282098 -0.000026082 -0.000012672 4 6 -0.000181699 -0.000208691 0.000086461 5 1 0.000026587 0.000019840 -0.000008986 6 1 0.000000532 0.000025042 -0.000029239 7 6 0.000196780 -0.000008233 -0.000030719 8 1 -0.000069510 -0.000033602 -0.000152896 9 1 -0.000024166 -0.000000952 -0.000028354 10 6 0.000105204 0.000028872 -0.000031851 11 1 -0.000025545 -0.000015840 -0.000067124 12 1 0.000002982 -0.000014321 0.000002196 13 1 0.000030605 0.000024297 -0.000078159 14 1 -0.000101695 0.000026630 0.000060087 15 6 0.000684881 0.000167653 -0.000147188 16 1 -0.000118117 -0.000135518 0.000069350 17 6 -0.000634092 -0.000199277 0.000122086 18 1 0.000360507 -0.000297536 -0.000181124 19 6 0.000169716 -0.000080996 0.000162977 20 1 0.000036299 -0.000013901 0.000026795 21 1 0.000054757 0.000011378 0.000052427 22 8 -0.000117738 0.000095541 -0.000122565 23 8 0.000139869 -0.000011951 -0.000053122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684881 RMS 0.000177053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339471 RMS 0.000077383 Search for a local minimum. Step number 14 out of a maximum of 138 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 7 9 8 10 11 12 13 14 DE= -7.51D-06 DEPred=-1.65D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 5.18D-02 DXMaxT set to 6.58D-01 ITU= 0 0 1 -1 0 -1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00094 0.00156 0.00238 0.00791 0.00947 Eigenvalues --- 0.01349 0.01453 0.01681 0.01745 0.01782 Eigenvalues --- 0.02075 0.02453 0.02761 0.03045 0.03169 Eigenvalues --- 0.03326 0.03336 0.03619 0.04184 0.04263 Eigenvalues --- 0.04758 0.04961 0.04985 0.05164 0.05695 Eigenvalues --- 0.05819 0.06255 0.06544 0.07236 0.07632 Eigenvalues --- 0.08403 0.08990 0.10431 0.11028 0.11446 Eigenvalues --- 0.11964 0.14227 0.14991 0.15771 0.18274 Eigenvalues --- 0.18691 0.19079 0.23122 0.24018 0.26739 Eigenvalues --- 0.27268 0.29288 0.30123 0.30909 0.31798 Eigenvalues --- 0.32442 0.32861 0.34194 0.35307 0.35311 Eigenvalues --- 0.35442 0.35445 0.36378 0.38166 0.38223 Eigenvalues --- 0.40422 0.40818 0.43126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.30357647D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40540 0.33331 0.25681 0.01045 -0.00596 Iteration 1 RMS(Cart)= 0.00194455 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86226 0.00001 -0.00017 -0.00022 -0.00039 2.86187 R2 2.53095 0.00025 0.00073 -0.00068 0.00004 2.53099 R3 2.05396 0.00000 -0.00003 0.00001 -0.00003 2.05393 R4 2.93731 -0.00015 -0.00045 0.00003 -0.00041 2.93690 R5 2.06748 0.00003 0.00004 -0.00003 0.00002 2.06749 R6 2.93037 0.00034 0.00069 0.00032 0.00102 2.93139 R7 2.86164 0.00015 0.00035 -0.00006 0.00029 2.86193 R8 2.93727 0.00002 -0.00038 -0.00004 -0.00042 2.93685 R9 2.06752 -0.00002 0.00000 -0.00003 -0.00003 2.06749 R10 2.92996 0.00024 0.00164 -0.00093 0.00072 2.93068 R11 2.05394 0.00000 -0.00002 0.00001 -0.00001 2.05393 R12 2.06940 -0.00010 -0.00047 0.00010 -0.00037 2.06903 R13 2.06836 0.00000 0.00000 0.00004 0.00003 2.06839 R14 2.93752 0.00004 0.00004 -0.00005 -0.00001 2.93752 R15 4.42142 0.00003 -0.00495 0.00485 -0.00011 4.42131 R16 2.06908 0.00001 -0.00007 -0.00012 -0.00020 2.06888 R17 2.06837 0.00000 -0.00001 0.00003 0.00002 2.06839 R18 4.40931 0.00001 0.00635 0.00444 0.01078 4.42009 R19 2.06798 -0.00002 -0.00004 -0.00004 -0.00008 2.06790 R20 2.93895 -0.00012 0.00126 -0.00161 -0.00035 2.93860 R21 2.69854 0.00013 -0.00032 0.00033 0.00001 2.69855 R22 2.06778 0.00006 0.00012 0.00005 0.00017 2.06795 R23 2.69786 0.00005 0.00051 0.00007 0.00057 2.69844 R24 2.07248 0.00003 0.00008 0.00013 0.00021 2.07269 R25 2.08335 -0.00006 0.00008 -0.00011 -0.00003 2.08332 R26 2.66887 0.00013 0.00049 -0.00001 0.00049 2.66936 R27 2.66904 0.00004 0.00016 0.00037 0.00054 2.66958 A1 1.99705 -0.00001 -0.00036 0.00025 -0.00010 1.99694 A2 2.12399 -0.00002 0.00007 -0.00021 -0.00014 2.12385 A3 2.16203 0.00004 0.00032 -0.00008 0.00024 2.16226 A4 1.88502 0.00008 0.00093 0.00010 0.00103 1.88605 A5 1.96757 -0.00007 -0.00005 0.00006 0.00001 1.96758 A6 1.85677 -0.00003 -0.00025 -0.00091 -0.00116 1.85560 A7 1.93265 0.00003 -0.00031 0.00020 -0.00011 1.93254 A8 1.90181 -0.00013 -0.00124 -0.00045 -0.00170 1.90011 A9 1.91748 0.00012 0.00087 0.00093 0.00180 1.91927 A10 1.88560 -0.00004 0.00051 0.00004 0.00055 1.88615 A11 1.96808 -0.00001 -0.00060 0.00017 -0.00043 1.96765 A12 1.85472 0.00015 0.00155 -0.00023 0.00132 1.85603 A13 1.93203 0.00005 0.00023 0.00040 0.00063 1.93266 A14 1.90171 -0.00009 -0.00129 -0.00053 -0.00183 1.89989 A15 1.91907 -0.00007 -0.00039 0.00011 -0.00028 1.91879 A16 1.99635 -0.00004 0.00027 0.00036 0.00063 1.99698 A17 2.16258 -0.00001 -0.00019 -0.00018 -0.00037 2.16221 A18 2.12414 0.00005 -0.00005 -0.00022 -0.00027 2.12387 A19 1.90366 0.00005 -0.00121 0.00044 -0.00077 1.90289 A20 1.90215 -0.00008 -0.00001 -0.00023 -0.00024 1.90191 A21 1.91027 0.00002 0.00057 0.00001 0.00058 1.91085 A22 1.86599 0.00001 0.00046 -0.00018 0.00028 1.86627 A23 1.94437 -0.00003 0.00037 -0.00020 0.00018 1.94454 A24 1.93639 0.00002 -0.00022 0.00017 -0.00006 1.93633 A25 2.00364 0.00011 0.00362 0.00050 0.00412 2.00776 A26 1.91100 0.00005 -0.00028 0.00030 0.00002 1.91102 A27 1.90320 0.00002 -0.00073 0.00011 -0.00063 1.90258 A28 1.90160 -0.00003 0.00067 -0.00037 0.00030 1.90191 A29 1.94441 -0.00003 0.00015 0.00012 0.00028 1.94469 A30 1.93627 -0.00001 0.00009 -0.00015 -0.00007 1.93620 A31 1.86631 -0.00001 0.00011 -0.00002 0.00009 1.86639 A32 2.00766 0.00006 0.00003 0.00065 0.00069 2.00834 A33 1.91184 -0.00005 -0.00116 -0.00058 -0.00175 1.91009 A34 1.91276 -0.00014 -0.00167 0.00022 -0.00145 1.91131 A35 1.98728 0.00005 0.00132 -0.00086 0.00045 1.98773 A36 1.95191 0.00007 0.00103 0.00034 0.00137 1.95329 A37 1.86903 0.00000 0.00032 0.00052 0.00084 1.86987 A38 1.83043 0.00008 0.00033 0.00042 0.00075 1.83118 A39 1.90971 0.00018 0.00113 0.00073 0.00186 1.91157 A40 1.90635 0.00020 0.00368 0.00080 0.00448 1.91083 A41 1.98970 -0.00007 -0.00082 -0.00130 -0.00213 1.98757 A42 1.95601 -0.00022 -0.00260 -0.00064 -0.00325 1.95276 A43 1.83151 -0.00005 -0.00070 0.00032 -0.00038 1.83113 A44 1.87059 -0.00007 -0.00106 0.00001 -0.00104 1.86954 A45 1.90992 -0.00001 -0.00033 0.00006 -0.00027 1.90965 A46 1.90317 0.00007 0.00021 -0.00003 0.00018 1.90335 A47 1.90340 -0.00001 -0.00007 0.00007 0.00000 1.90340 A48 1.92819 -0.00002 0.00018 -0.00008 0.00009 1.92827 A49 1.92823 0.00006 0.00015 -0.00009 0.00005 1.92828 A50 1.89051 -0.00009 -0.00013 0.00008 -0.00004 1.89047 A51 1.05572 -0.00003 0.00004 -0.00128 -0.00123 1.05449 A52 1.88088 0.00000 -0.00176 -0.00178 -0.00355 1.87733 A53 1.88246 -0.00005 -0.00333 -0.00251 -0.00583 1.87663 A54 1.90330 0.00007 0.00059 0.00037 0.00098 1.90428 A55 1.90352 -0.00002 0.00052 0.00012 0.00065 1.90417 D1 -1.00951 0.00005 0.00095 0.00043 0.00138 -1.00813 D2 3.13273 0.00001 0.00071 0.00007 0.00078 3.13351 D3 1.03002 -0.00008 -0.00017 -0.00051 -0.00068 1.02934 D4 2.11634 0.00004 0.00284 -0.00227 0.00057 2.11691 D5 -0.02460 0.00000 0.00260 -0.00263 -0.00003 -0.02463 D6 -2.12732 -0.00009 0.00173 -0.00321 -0.00148 -2.12880 D7 -0.00004 -0.00005 0.00007 -0.00016 -0.00008 -0.00013 D8 3.12511 -0.00003 0.00218 -0.00270 -0.00052 3.12459 D9 -3.12550 -0.00005 -0.00186 0.00261 0.00075 -3.12476 D10 -0.00035 -0.00002 0.00024 0.00007 0.00031 -0.00004 D11 3.08912 -0.00001 -0.00104 -0.00020 -0.00123 3.08789 D12 -1.16268 -0.00001 -0.00117 -0.00029 -0.00146 -1.16414 D13 0.95784 -0.00002 -0.00109 -0.00023 -0.00132 0.95651 D14 -1.03191 -0.00003 -0.00067 0.00007 -0.00059 -1.03250 D15 0.99948 -0.00003 -0.00080 -0.00002 -0.00082 0.99866 D16 3.11999 -0.00004 -0.00072 0.00004 -0.00068 3.11931 D17 1.07901 0.00005 -0.00059 0.00106 0.00047 1.07948 D18 3.11039 0.00006 -0.00072 0.00096 0.00024 3.11064 D19 -1.05227 0.00005 -0.00064 0.00102 0.00038 -1.05189 D20 -0.97351 -0.00006 -0.00204 -0.00004 -0.00208 -0.97558 D21 1.17355 -0.00009 -0.00215 0.00015 -0.00200 1.17155 D22 -3.01796 -0.00008 -0.00141 -0.00012 -0.00154 -3.01950 D23 1.05478 -0.00006 -0.00170 -0.00063 -0.00233 1.05245 D24 -3.08135 -0.00008 -0.00181 -0.00044 -0.00224 -3.08360 D25 -0.98968 -0.00007 -0.00107 -0.00071 -0.00178 -0.99146 D26 -3.10823 -0.00003 -0.00233 -0.00009 -0.00241 -3.11064 D27 -0.96118 -0.00006 -0.00244 0.00010 -0.00233 -0.96351 D28 1.13050 -0.00005 -0.00170 -0.00017 -0.00187 1.12863 D29 1.00898 -0.00003 -0.00044 -0.00047 -0.00091 1.00807 D30 -2.11657 -0.00006 -0.00249 0.00201 -0.00048 -2.11706 D31 -3.13330 0.00001 -0.00017 0.00017 -0.00001 -3.13331 D32 0.02433 -0.00002 -0.00223 0.00265 0.00042 0.02475 D33 -1.02967 0.00001 0.00002 0.00025 0.00027 -1.02941 D34 2.12796 -0.00001 -0.00204 0.00273 0.00069 2.12866 D35 -0.95653 -0.00002 -0.00006 0.00082 0.00076 -0.95577 D36 -3.08804 -0.00003 0.00039 0.00042 0.00080 -3.08724 D37 1.16395 -0.00001 0.00030 0.00059 0.00088 1.16483 D38 -3.11932 -0.00002 0.00019 0.00033 0.00052 -3.11880 D39 1.03236 -0.00003 0.00064 -0.00007 0.00056 1.03292 D40 -0.99884 -0.00001 0.00054 0.00010 0.00064 -0.99820 D41 1.05143 0.00009 0.00136 0.00029 0.00165 1.05308 D42 -1.08008 0.00008 0.00182 -0.00012 0.00169 -1.07839 D43 -3.11128 0.00010 0.00172 0.00005 0.00177 -3.10951 D44 -1.16934 -0.00006 -0.00187 -0.00082 -0.00268 -1.17202 D45 0.97818 -0.00009 -0.00242 -0.00063 -0.00306 0.97512 D46 3.02184 -0.00006 -0.00232 -0.00050 -0.00281 3.01902 D47 3.08600 -0.00005 -0.00264 -0.00047 -0.00311 3.08290 D48 -1.04966 -0.00008 -0.00319 -0.00029 -0.00349 -1.05315 D49 0.99399 -0.00005 -0.00309 -0.00015 -0.00324 0.99075 D50 0.96565 -0.00002 -0.00186 -0.00069 -0.00255 0.96310 D51 3.11317 -0.00005 -0.00241 -0.00051 -0.00293 3.11024 D52 -1.12635 -0.00002 -0.00231 -0.00038 -0.00268 -1.12904 D53 -1.43315 -0.00010 -0.00171 0.00043 -0.00128 -1.43442 D54 2.79571 -0.00004 -0.00131 0.00057 -0.00074 2.79496 D55 0.67743 -0.00006 -0.00156 0.00060 -0.00096 0.67647 D56 -0.00115 0.00005 0.00100 -0.00032 0.00067 -0.00048 D57 2.10550 0.00009 0.00000 0.00009 0.00008 2.10557 D58 -2.10060 0.00006 0.00029 0.00004 0.00032 -2.10027 D59 -2.10785 -0.00001 0.00189 -0.00075 0.00114 -2.10671 D60 -0.00121 0.00003 0.00089 -0.00034 0.00055 -0.00066 D61 2.07589 0.00000 0.00118 -0.00039 0.00079 2.07668 D62 2.09859 -0.00002 0.00121 -0.00050 0.00071 2.09930 D63 -2.07795 0.00002 0.00021 -0.00009 0.00012 -2.07784 D64 -0.00086 -0.00001 0.00050 -0.00014 0.00036 -0.00050 D65 -0.74225 0.00004 0.00256 -0.00024 0.00232 -0.73993 D66 1.01832 -0.00002 -0.00039 -0.00254 -0.00293 1.01538 D67 1.43193 0.00008 0.00287 0.00031 0.00317 1.43510 D68 -0.67929 0.00002 0.00361 -0.00022 0.00339 -0.67590 D69 -2.79765 0.00005 0.00334 -0.00009 0.00325 -2.79440 D70 0.74316 -0.00005 -0.00348 0.00003 -0.00345 0.73971 D71 -1.01475 -0.00007 -0.00316 0.00111 -0.00205 -1.01679 D72 -0.00306 0.00011 0.00291 0.00048 0.00340 0.00034 D73 -2.12035 -0.00012 -0.00080 -0.00061 -0.00140 -2.12176 D74 2.13867 0.00010 0.00213 -0.00049 0.00165 2.14032 D75 2.12058 0.00000 0.00098 0.00012 0.00110 2.12167 D76 0.00328 -0.00022 -0.00273 -0.00097 -0.00370 -0.00042 D77 -2.02088 -0.00001 0.00020 -0.00085 -0.00065 -2.02153 D78 -2.14293 0.00008 0.00205 0.00114 0.00320 -2.13973 D79 2.02296 -0.00015 -0.00166 0.00006 -0.00160 2.02136 D80 -0.00120 0.00007 0.00128 0.00017 0.00145 0.00025 D81 -1.88693 0.00006 -0.00094 -0.00220 -0.00314 -1.89008 D82 2.28023 0.00009 -0.00053 -0.00129 -0.00182 2.27841 D83 0.20389 -0.00003 -0.00203 -0.00214 -0.00417 0.19972 D84 1.88724 0.00007 0.00040 0.00218 0.00259 1.88983 D85 -0.20191 -0.00008 -0.00006 0.00181 0.00174 -0.20016 D86 -2.28424 0.00023 0.00379 0.00238 0.00617 -2.27807 D87 2.58317 0.00001 0.00153 0.00118 0.00271 2.58589 D88 -2.58507 -0.00004 0.00061 -0.00105 -0.00046 -2.58553 D89 0.48755 -0.00006 0.00137 0.00122 0.00261 0.49016 D90 1.60249 -0.00010 0.00045 -0.00101 -0.00056 1.60193 D91 -1.60408 0.00002 0.00132 0.00124 0.00257 -1.60150 D92 -0.48913 -0.00002 0.00040 -0.00099 -0.00060 -0.48973 D93 2.40790 0.00002 -0.00127 -0.00320 -0.00447 2.40343 D94 -1.77561 0.00004 -0.00144 -0.00320 -0.00464 -1.78025 D95 0.33857 0.00005 -0.00123 -0.00331 -0.00455 0.33403 D96 -2.40865 -0.00001 0.00202 0.00343 0.00545 -2.40320 D97 1.77469 -0.00002 0.00239 0.00337 0.00576 1.78044 D98 -0.33947 0.00002 0.00216 0.00349 0.00564 -0.33383 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009677 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-6.393605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662245 0.291105 -0.042840 2 6 0 -0.471583 0.917406 0.652564 3 6 0 -0.471331 -1.674026 0.653214 4 6 0 -1.662164 -1.048237 -0.042429 5 1 0 -2.448947 0.896953 -0.484867 6 1 0 -2.448840 -1.654403 -0.484063 7 6 0 -0.441778 0.399352 2.117514 8 1 0 0.445054 0.799526 2.619671 9 1 0 -1.313828 0.790384 2.651040 10 6 0 -0.441209 -1.155116 2.117828 11 1 0 0.446130 -1.554557 2.619497 12 1 0 -1.312749 -1.546441 2.651969 13 1 0 -0.494738 -2.767601 0.630160 14 1 0 -0.495258 2.010967 0.628995 15 6 0 0.788711 -1.156272 -0.087972 16 1 0 0.808031 -1.565157 -1.102815 17 6 0 0.788523 0.398769 -0.088685 18 1 0 0.808178 0.806205 -1.104129 19 6 0 2.597545 -0.377895 1.127516 20 1 0 3.676003 -0.377894 0.927665 21 1 0 2.426674 -0.377225 2.216638 22 8 0 2.018874 0.766762 0.535704 23 8 0 2.019026 -1.523483 0.537085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514436 0.000000 3 C 2.400940 2.591433 0.000000 4 C 1.339342 2.400885 1.514468 0.000000 5 H 1.086895 2.281258 3.437460 2.144422 0.000000 6 H 2.144391 3.437393 2.281300 1.086894 2.551356 7 C 2.483624 1.554139 2.538493 2.872318 3.323962 8 H 3.433390 2.173391 3.290164 3.865407 4.245338 9 H 2.761822 2.172422 3.282442 3.279731 3.336729 10 C 2.872450 2.538359 1.554114 2.483719 3.875051 11 H 3.865198 3.289624 2.173080 3.433237 4.901882 12 H 3.280354 3.282639 2.172392 2.762259 4.135319 13 H 3.342407 3.685149 1.094068 2.184370 4.300137 14 H 2.184295 1.094071 3.685151 3.342336 2.509705 15 C 2.846774 2.537100 1.550848 2.453677 3.854308 16 H 3.266729 3.298771 2.175375 2.737423 4.129377 17 C 2.453560 1.551226 2.536558 2.846372 3.299449 18 H 2.737636 2.176264 3.298021 3.266305 3.316713 19 C 4.468009 3.364956 3.364954 4.468025 5.449046 20 H 5.466839 4.353844 4.353810 5.466851 6.413696 21 H 4.719233 3.538685 3.538986 4.719347 5.717809 22 O 3.756541 2.497744 3.488893 4.144695 4.584751 23 O 4.144973 3.489185 2.497604 3.756708 5.183212 6 7 8 9 10 6 H 0.000000 7 C 3.874844 0.000000 8 H 4.901996 1.094885 0.000000 9 H 4.134502 1.094545 1.759186 0.000000 10 C 3.324110 1.554467 2.204072 2.197896 0.000000 11 H 4.245340 2.204116 2.354083 2.932097 1.094804 12 H 3.337223 2.197803 2.931634 2.336825 1.094543 13 H 2.509824 3.499231 4.191153 4.173023 2.194569 14 H 4.300037 2.194506 2.512880 2.499709 3.499089 15 C 3.299508 2.966182 3.357764 3.963877 2.525521 16 H 3.316327 3.973894 4.424973 4.913480 3.478689 17 C 3.853876 2.526055 2.759306 3.475534 2.965721 18 H 4.128830 3.479497 3.741469 4.313288 3.973507 19 C 5.449097 3.289634 2.871596 4.357160 3.289197 20 H 6.413747 4.356142 3.832523 5.406784 4.355686 21 H 5.718007 2.973367 2.339657 3.942508 2.973152 22 O 5.182898 2.948207 2.611686 3.947418 3.499820 23 O 4.584944 3.500086 3.494413 4.575008 2.947406 11 12 13 14 15 11 H 0.000000 12 H 1.759198 0.000000 13 H 2.512802 2.499618 0.000000 14 H 4.190617 4.173232 4.778569 0.000000 15 C 2.757967 3.475003 2.181590 3.491994 0.000000 16 H 3.739879 4.312362 2.479170 4.181673 1.094288 17 C 3.356630 3.963631 3.491332 2.182278 1.555042 18 H 4.423762 4.913405 4.180603 2.480748 2.210039 19 C 2.870388 4.356587 3.939578 3.939621 2.314122 20 H 3.831307 5.406142 4.816045 4.816148 3.158140 21 H 2.339008 3.942063 4.094565 4.094112 2.932757 22 O 3.493457 4.574844 4.338075 2.806708 2.366502 23 O 2.609868 3.946389 2.806333 4.338480 1.428011 16 17 18 19 20 16 H 0.000000 17 C 2.210395 0.000000 18 H 2.371362 1.094311 0.000000 19 C 3.096179 2.314068 3.095830 0.000000 20 H 3.709138 3.158119 3.708733 1.096819 0.000000 21 H 3.879427 2.932613 3.879114 1.102445 1.795069 22 O 3.096567 1.427951 2.038723 1.412565 2.051816 23 O 2.038999 2.366597 3.096318 1.412680 2.051950 21 22 23 21 H 0.000000 22 O 2.073776 0.000000 23 O 2.073881 2.290245 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.018033 -0.669524 -0.669947 2 6 0 0.797439 -1.295711 -0.028421 3 6 0 0.797077 1.295722 -0.028399 4 6 0 2.017892 0.669818 -0.669858 5 1 0 2.823763 -1.275443 -1.076150 6 1 0 2.823540 1.275913 -1.075958 7 6 0 0.702033 -0.777312 1.433600 8 1 0 -0.206388 -1.177406 1.895627 9 1 0 1.549324 -1.168182 2.005742 10 6 0 0.701402 0.777155 1.433520 11 1 0 -0.207529 1.176677 1.894847 12 1 0 1.548131 1.168642 2.006068 13 1 0 0.821459 2.389292 -0.050641 14 1 0 0.822180 -2.389276 -0.050647 15 6 0 -0.428486 0.777740 -0.825155 16 1 0 -0.402346 1.186384 -1.839942 17 6 0 -0.428218 -0.777302 -0.825490 18 1 0 -0.402359 -1.184978 -1.840698 19 6 0 -2.289922 -0.000426 0.308281 20 1 0 -3.358347 -0.000520 0.060327 21 1 0 -2.168004 -0.000833 1.403963 22 8 0 -1.685289 -1.145199 -0.256747 23 8 0 -1.685575 1.145046 -0.255918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111654 1.1812307 1.0823962 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8828486130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000395 0.000428 -0.000074 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.584879701 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0092 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 6 -0.000122140 0.000223025 0.000076734 2 6 -0.000012116 -0.000047935 -0.000080788 3 6 -0.000088729 -0.000027211 0.000044074 4 6 -0.000099672 -0.000232210 0.000054322 5 1 0.000012598 -0.000006642 -0.000040004 6 1 0.000019346 0.000000383 -0.000042799 7 6 0.000027261 -0.000014515 0.000010429 8 1 -0.000012511 -0.000007787 -0.000050485 9 1 -0.000006332 -0.000010050 -0.000003551 10 6 -0.000078790 -0.000008272 0.000034823 11 1 0.000014346 0.000002870 -0.000007636 12 1 -0.000000324 0.000002195 0.000009636 13 1 0.000006842 0.000006075 -0.000002225 14 1 0.000054557 -0.000015419 -0.000038935 15 6 0.000055004 0.000100087 0.000070996 16 1 0.000068323 0.000024902 -0.000030538 17 6 0.000077610 -0.000027943 0.000093360 18 1 -0.000024041 0.000033343 0.000012076 19 6 0.000004592 -0.000023968 -0.000074893 20 1 -0.000005942 -0.000007460 0.000015529 21 1 -0.000007112 -0.000008946 0.000037423 22 8 0.000072459 -0.000026687 -0.000037726 23 8 0.000044772 0.000072164 -0.000049824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232210 RMS 0.000059510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182260 RMS 0.000029370 Search for a local minimum. Step number 15 out of a maximum of 138 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 7 9 8 10 11 12 13 14 15 DE= -5.56D-06 DEPred=-6.39D-06 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.1074D+00 8.3204D-02 Trust test= 8.69D-01 RLast= 2.77D-02 DXMaxT set to 6.58D-01 ITU= 1 0 0 1 -1 0 -1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00098 0.00157 0.00241 0.00786 0.01047 Eigenvalues --- 0.01349 0.01454 0.01659 0.01772 0.01806 Eigenvalues --- 0.02075 0.02455 0.02920 0.03121 0.03220 Eigenvalues --- 0.03325 0.03545 0.03675 0.04201 0.04268 Eigenvalues --- 0.04799 0.04906 0.04966 0.05365 0.05696 Eigenvalues --- 0.05940 0.06256 0.06569 0.07158 0.07497 Eigenvalues --- 0.08531 0.09040 0.10585 0.11060 0.11465 Eigenvalues --- 0.12010 0.14822 0.15120 0.15975 0.18138 Eigenvalues --- 0.18741 0.19295 0.22926 0.24073 0.26682 Eigenvalues --- 0.27272 0.29099 0.30413 0.30907 0.31526 Eigenvalues --- 0.32442 0.32861 0.34132 0.35294 0.35317 Eigenvalues --- 0.35444 0.35457 0.36614 0.38173 0.38220 Eigenvalues --- 0.40194 0.40815 0.43153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.45447060D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.48135 0.19068 0.17325 0.14700 0.00772 Iteration 1 RMS(Cart)= 0.00046462 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 0.00006 0.00011 -0.00004 0.00007 2.86194 R2 2.53099 0.00018 0.00037 0.00006 0.00043 2.53142 R3 2.05393 0.00000 -0.00001 0.00001 0.00000 2.05393 R4 2.93690 0.00001 -0.00004 -0.00006 -0.00010 2.93680 R5 2.06749 -0.00002 0.00001 -0.00004 -0.00003 2.06747 R6 2.93139 0.00002 -0.00005 0.00015 0.00010 2.93149 R7 2.86193 0.00004 0.00003 -0.00006 -0.00003 2.86190 R8 2.93685 0.00000 -0.00001 -0.00001 -0.00002 2.93683 R9 2.06749 -0.00001 0.00001 -0.00004 -0.00002 2.06747 R10 2.93068 0.00018 0.00066 0.00013 0.00080 2.93147 R11 2.05393 0.00000 -0.00001 0.00001 0.00000 2.05393 R12 2.06903 -0.00001 -0.00007 -0.00012 -0.00018 2.06885 R13 2.06839 0.00000 -0.00002 0.00001 -0.00001 2.06838 R14 2.93752 -0.00001 0.00003 -0.00002 0.00001 2.93753 R15 4.42131 0.00000 -0.00244 -0.00032 -0.00276 4.41855 R16 2.06888 0.00002 0.00006 -0.00005 0.00000 2.06888 R17 2.06839 0.00000 -0.00001 0.00001 0.00000 2.06838 R18 4.42009 0.00002 -0.00217 0.00116 -0.00102 4.41907 R19 2.06790 0.00002 0.00002 0.00003 0.00004 2.06795 R20 2.93860 -0.00005 0.00088 -0.00088 0.00000 2.93860 R21 2.69855 -0.00002 -0.00018 0.00016 -0.00002 2.69853 R22 2.06795 0.00000 -0.00003 0.00002 -0.00001 2.06794 R23 2.69844 0.00002 -0.00003 0.00018 0.00014 2.69858 R24 2.07269 -0.00001 -0.00006 0.00000 -0.00006 2.07263 R25 2.08332 0.00003 0.00004 0.00012 0.00016 2.08348 R26 2.66936 -0.00003 0.00003 0.00006 0.00009 2.66945 R27 2.66958 -0.00008 -0.00017 -0.00003 -0.00019 2.66938 A1 1.99694 -0.00003 -0.00013 0.00003 -0.00010 1.99685 A2 2.12385 0.00003 0.00009 0.00008 0.00017 2.12402 A3 2.16226 0.00001 0.00006 -0.00011 -0.00006 2.16221 A4 1.88605 -0.00003 0.00000 0.00000 0.00001 1.88606 A5 1.96758 -0.00001 0.00000 0.00011 0.00011 1.96769 A6 1.85560 0.00008 0.00046 0.00028 0.00074 1.85634 A7 1.93254 0.00003 -0.00007 0.00046 0.00038 1.93292 A8 1.90011 -0.00003 0.00017 -0.00055 -0.00038 1.89973 A9 1.91927 -0.00005 -0.00053 -0.00033 -0.00086 1.91842 A10 1.88615 0.00001 0.00005 -0.00019 -0.00014 1.88601 A11 1.96765 -0.00003 -0.00007 0.00012 0.00006 1.96771 A12 1.85603 0.00004 0.00013 0.00016 0.00029 1.85632 A13 1.93266 0.00001 -0.00015 0.00038 0.00023 1.93288 A14 1.89989 -0.00004 0.00018 -0.00023 -0.00004 1.89984 A15 1.91879 0.00001 -0.00012 -0.00026 -0.00039 1.91841 A16 1.99698 -0.00003 -0.00017 0.00002 -0.00015 1.99683 A17 2.16221 0.00001 0.00010 -0.00009 0.00001 2.16222 A18 2.12387 0.00002 0.00009 0.00007 0.00016 2.12403 A19 1.90289 -0.00002 -0.00021 -0.00024 -0.00046 1.90243 A20 1.90191 0.00000 0.00007 0.00010 0.00017 1.90209 A21 1.91085 0.00003 0.00002 0.00006 0.00008 1.91093 A22 1.86627 0.00001 0.00011 0.00010 0.00021 1.86648 A23 1.94454 -0.00001 0.00009 0.00001 0.00010 1.94464 A24 1.93633 -0.00001 -0.00009 -0.00002 -0.00011 1.93622 A25 2.00776 0.00004 -0.00016 0.00072 0.00056 2.00832 A26 1.91102 -0.00002 -0.00015 0.00002 -0.00013 1.91089 A27 1.90258 0.00000 -0.00006 0.00001 -0.00005 1.90252 A28 1.90191 0.00001 0.00018 -0.00001 0.00017 1.90208 A29 1.94469 -0.00001 -0.00007 -0.00006 -0.00013 1.94456 A30 1.93620 0.00002 0.00008 -0.00002 0.00006 1.93627 A31 1.86639 0.00000 0.00002 0.00007 0.00009 1.86648 A32 2.00834 0.00003 -0.00024 0.00002 -0.00022 2.00812 A33 1.91009 0.00002 0.00037 -0.00002 0.00035 1.91044 A34 1.91131 0.00001 -0.00015 0.00020 0.00005 1.91137 A35 1.98773 0.00002 0.00041 0.00028 0.00068 1.98842 A36 1.95329 -0.00002 -0.00021 -0.00021 -0.00042 1.95286 A37 1.86987 -0.00003 -0.00024 -0.00035 -0.00059 1.86928 A38 1.83118 0.00000 -0.00020 0.00008 -0.00012 1.83106 A39 1.91157 0.00000 -0.00037 0.00014 -0.00023 1.91135 A40 1.91083 -0.00003 -0.00026 -0.00028 -0.00054 1.91029 A41 1.98757 0.00004 0.00061 0.00031 0.00092 1.98849 A42 1.95276 0.00002 0.00023 -0.00006 0.00017 1.95294 A43 1.83113 -0.00002 -0.00018 0.00009 -0.00008 1.83105 A44 1.86954 -0.00001 -0.00001 -0.00019 -0.00021 1.86934 A45 1.90965 0.00001 -0.00005 -0.00005 -0.00009 1.90956 A46 1.90335 0.00000 0.00002 0.00005 0.00007 1.90343 A47 1.90340 0.00000 -0.00003 0.00005 0.00002 1.90343 A48 1.92827 -0.00001 0.00004 0.00012 0.00015 1.92843 A49 1.92828 0.00000 0.00005 0.00005 0.00010 1.92838 A50 1.89047 0.00000 -0.00003 -0.00023 -0.00025 1.89022 A51 1.05449 -0.00002 0.00063 -0.00016 0.00047 1.05496 A52 1.87733 -0.00001 0.00079 -0.00055 0.00024 1.87758 A53 1.87663 0.00003 0.00111 -0.00005 0.00106 1.87769 A54 1.90428 0.00000 -0.00017 -0.00002 -0.00018 1.90410 A55 1.90417 0.00002 -0.00004 0.00000 -0.00004 1.90414 D1 -1.00813 -0.00002 -0.00015 0.00003 -0.00012 -1.00825 D2 3.13351 -0.00003 -0.00007 -0.00062 -0.00069 3.13283 D3 1.02934 -0.00002 0.00028 -0.00046 -0.00018 1.02916 D4 2.11691 0.00002 0.00137 -0.00021 0.00116 2.11808 D5 -0.02463 0.00001 0.00146 -0.00086 0.00060 -0.02403 D6 -2.12880 0.00002 0.00181 -0.00070 0.00110 -2.12770 D7 -0.00013 0.00002 0.00009 0.00008 0.00017 0.00004 D8 3.12459 0.00005 0.00153 -0.00011 0.00142 3.12601 D9 -3.12476 -0.00002 -0.00148 0.00032 -0.00115 -3.12591 D10 -0.00004 0.00001 -0.00003 0.00014 0.00011 0.00006 D11 3.08789 0.00003 0.00007 -0.00049 -0.00042 3.08747 D12 -1.16414 0.00003 0.00013 -0.00045 -0.00033 -1.16446 D13 0.95651 0.00004 0.00007 -0.00038 -0.00030 0.95621 D14 -1.03250 0.00002 0.00002 -0.00005 -0.00003 -1.03253 D15 0.99866 0.00002 0.00008 -0.00001 0.00006 0.99872 D16 3.11931 0.00003 0.00003 0.00006 0.00009 3.11940 D17 1.07948 -0.00004 -0.00057 -0.00053 -0.00110 1.07838 D18 3.11064 -0.00004 -0.00051 -0.00050 -0.00100 3.10963 D19 -1.05189 -0.00003 -0.00056 -0.00042 -0.00098 -1.05288 D20 -0.97558 0.00001 -0.00001 0.00040 0.00039 -0.97519 D21 1.17155 0.00001 -0.00012 0.00024 0.00011 1.17166 D22 -3.01950 0.00000 0.00007 0.00000 0.00007 -3.01943 D23 1.05245 0.00001 0.00032 0.00028 0.00060 1.05305 D24 -3.08360 0.00001 0.00021 0.00011 0.00032 -3.08328 D25 -0.99146 0.00000 0.00040 -0.00013 0.00028 -0.99118 D26 -3.11064 0.00000 0.00001 0.00029 0.00030 -3.11034 D27 -0.96351 0.00000 -0.00010 0.00012 0.00002 -0.96349 D28 1.12863 -0.00001 0.00010 -0.00012 -0.00002 1.12861 D29 1.00807 0.00002 0.00017 0.00004 0.00021 1.00828 D30 -2.11706 -0.00001 -0.00124 0.00022 -0.00102 -2.11807 D31 -3.13331 0.00002 -0.00003 0.00046 0.00043 -3.13287 D32 0.02475 -0.00001 -0.00144 0.00065 -0.00079 0.02396 D33 -1.02941 0.00004 -0.00014 0.00032 0.00018 -1.02922 D34 2.12866 0.00001 -0.00155 0.00050 -0.00105 2.12761 D35 -0.95577 -0.00004 -0.00034 -0.00039 -0.00073 -0.95650 D36 -3.08724 -0.00002 -0.00012 -0.00033 -0.00045 -3.08769 D37 1.16483 -0.00002 -0.00021 -0.00041 -0.00063 1.16420 D38 -3.11880 -0.00002 -0.00020 -0.00066 -0.00085 -3.11965 D39 1.03292 0.00000 0.00002 -0.00060 -0.00058 1.03235 D40 -0.99820 0.00000 -0.00007 -0.00068 -0.00075 -0.99895 D41 1.05308 -0.00002 -0.00007 -0.00042 -0.00048 1.05259 D42 -1.07839 0.00001 0.00015 -0.00036 -0.00021 -1.07860 D43 -3.10951 0.00000 0.00006 -0.00044 -0.00039 -3.10989 D44 -1.17202 0.00001 0.00040 0.00000 0.00041 -1.17162 D45 0.97512 0.00001 0.00029 -0.00014 0.00014 0.97526 D46 3.01902 0.00002 0.00018 0.00028 0.00046 3.01948 D47 3.08290 0.00001 0.00018 0.00025 0.00044 3.08334 D48 -1.05315 0.00000 0.00007 0.00011 0.00018 -1.05297 D49 0.99075 0.00002 -0.00004 0.00053 0.00049 0.99125 D50 0.96310 0.00001 0.00033 0.00010 0.00043 0.96353 D51 3.11024 0.00000 0.00022 -0.00005 0.00017 3.11041 D52 -1.12904 0.00002 0.00011 0.00037 0.00048 -1.12855 D53 -1.43442 -0.00002 -0.00029 -0.00052 -0.00080 -1.43523 D54 2.79496 -0.00001 -0.00033 -0.00056 -0.00088 2.79408 D55 0.67647 0.00000 -0.00034 -0.00060 -0.00094 0.67553 D56 -0.00048 0.00000 0.00015 0.00051 0.00066 0.00018 D57 2.10557 -0.00002 -0.00008 0.00050 0.00042 2.10600 D58 -2.10027 -0.00002 -0.00004 0.00053 0.00049 -2.09978 D59 -2.10671 0.00001 0.00034 0.00077 0.00111 -2.10560 D60 -0.00066 -0.00001 0.00012 0.00076 0.00087 0.00022 D61 2.07668 0.00000 0.00015 0.00079 0.00095 2.07763 D62 2.09930 0.00001 0.00020 0.00066 0.00085 2.10015 D63 -2.07784 -0.00001 -0.00003 0.00065 0.00062 -2.07722 D64 -0.00050 0.00000 0.00001 0.00068 0.00069 0.00019 D65 -0.73993 0.00000 0.00020 0.00047 0.00067 -0.73926 D66 1.01538 0.00003 0.00124 0.00066 0.00189 1.01727 D67 1.43510 -0.00001 -0.00003 -0.00005 -0.00008 1.43502 D68 -0.67590 0.00002 0.00025 -0.00004 0.00021 -0.67569 D69 -2.79440 0.00000 0.00017 -0.00002 0.00015 -2.79425 D70 0.73971 -0.00002 -0.00013 -0.00023 -0.00037 0.73934 D71 -1.01679 0.00001 -0.00063 0.00042 -0.00021 -1.01700 D72 0.00034 -0.00002 -0.00020 -0.00016 -0.00036 -0.00003 D73 -2.12176 0.00001 0.00022 0.00014 0.00036 -2.12140 D74 2.14032 0.00003 0.00022 0.00034 0.00056 2.14089 D75 2.12167 0.00000 0.00001 -0.00018 -0.00017 2.12151 D76 -0.00042 0.00004 0.00044 0.00012 0.00056 0.00013 D77 -2.02153 0.00005 0.00044 0.00032 0.00076 -2.02077 D78 -2.13973 -0.00005 -0.00049 -0.00065 -0.00114 -2.14087 D79 2.02136 -0.00001 -0.00006 -0.00035 -0.00042 2.02094 D80 0.00025 0.00000 -0.00006 -0.00015 -0.00021 0.00004 D81 -1.89008 -0.00001 0.00105 -0.00019 0.00086 -1.88922 D82 2.27841 -0.00003 0.00050 -0.00010 0.00040 2.27882 D83 0.19972 0.00001 0.00096 0.00027 0.00123 0.20095 D84 1.88983 0.00001 -0.00105 0.00039 -0.00067 1.88916 D85 -0.20016 0.00000 -0.00083 -0.00002 -0.00085 -0.20101 D86 -2.27807 -0.00001 -0.00101 0.00010 -0.00091 -2.27899 D87 2.58589 0.00001 -0.00054 -0.00002 -0.00055 2.58533 D88 -2.58553 0.00000 0.00053 -0.00031 0.00021 -2.58532 D89 0.49016 0.00001 -0.00057 -0.00013 -0.00068 0.48948 D90 1.60193 -0.00001 0.00050 -0.00042 0.00008 1.60201 D91 -1.60150 0.00002 -0.00058 0.00005 -0.00053 -1.60203 D92 -0.48973 0.00000 0.00049 -0.00024 0.00023 -0.48950 D93 2.40343 0.00001 0.00147 0.00009 0.00156 2.40499 D94 -1.78025 0.00002 0.00145 0.00014 0.00159 -1.77866 D95 0.33403 0.00001 0.00151 0.00013 0.00164 0.33567 D96 -2.40320 -0.00002 -0.00157 -0.00019 -0.00177 -2.40497 D97 1.78044 -0.00003 -0.00152 -0.00020 -0.00173 1.77872 D98 -0.33383 -0.00002 -0.00158 -0.00023 -0.00181 -0.33564 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002062 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-8.108816D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662848 0.290977 -0.042425 2 6 0 -0.471846 0.917252 0.652501 3 6 0 -0.471569 -1.674086 0.653415 4 6 0 -1.662686 -1.048595 -0.041974 5 1 0 -2.449221 0.896713 -0.485188 6 1 0 -2.448883 -1.654828 -0.484374 7 6 0 -0.441522 0.399332 2.117434 8 1 0 0.445811 0.799337 2.618629 9 1 0 -1.313102 0.790654 2.651507 10 6 0 -0.441515 -1.155142 2.118007 11 1 0 0.445756 -1.554693 2.619715 12 1 0 -1.313180 -1.546123 2.652191 13 1 0 -0.494504 -2.767653 0.630135 14 1 0 -0.495052 2.010798 0.628426 15 6 0 0.788798 -1.156060 -0.087909 16 1 0 0.808303 -1.564410 -1.102989 17 6 0 0.788653 0.398981 -0.088444 18 1 0 0.807945 0.806708 -1.103773 19 6 0 2.597630 -0.377984 1.127541 20 1 0 3.676253 -0.377988 0.928756 21 1 0 2.425776 -0.377636 2.216595 22 8 0 2.019463 0.766778 0.535328 23 8 0 2.019621 -1.523211 0.536157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.401001 2.591338 0.000000 4 C 1.339572 2.401031 1.514452 0.000000 5 H 1.086894 2.281397 3.437518 2.144598 0.000000 6 H 2.144604 3.437550 2.281382 1.086895 2.551541 7 C 2.483620 1.554087 2.538368 2.872416 3.324438 8 H 3.433087 2.172938 3.289601 3.865155 4.245513 9 H 2.762113 2.172501 3.282604 3.280226 3.337794 10 C 2.872347 2.538394 1.554103 2.483572 3.875257 11 H 3.865190 3.289746 2.173033 3.433111 4.902112 12 H 3.279963 3.282502 2.172507 2.761921 4.135358 13 H 3.342541 3.685043 1.094056 2.184385 4.300284 14 H 2.184393 1.094057 3.685043 3.342557 2.510000 15 C 2.847200 2.536938 1.551269 2.454268 3.854410 16 H 3.267084 3.298359 2.176018 2.738175 4.129197 17 C 2.454310 1.551278 2.536950 2.847226 3.299844 18 H 2.738111 2.175910 3.298363 3.267045 3.316606 19 C 4.468556 3.365261 3.365213 4.468532 5.449445 20 H 5.467787 4.354387 4.354321 5.467751 6.414478 21 H 4.718798 3.538268 3.538209 4.718776 5.717447 22 O 3.757605 2.498598 3.489556 4.145731 4.585573 23 O 4.145673 3.489528 2.498508 3.757510 5.183602 6 7 8 9 10 6 H 0.000000 7 C 3.875367 0.000000 8 H 4.902123 1.094789 0.000000 9 H 4.135714 1.094541 1.759242 0.000000 10 C 3.324394 1.554473 2.204078 2.197819 0.000000 11 H 4.245507 2.204033 2.354030 2.931765 1.094807 12 H 3.337615 2.197851 2.931956 2.336778 1.094541 13 H 2.510001 3.499237 4.190671 4.173440 2.194713 14 H 4.300301 2.194728 2.512721 2.500162 3.499270 15 C 3.299777 2.965884 3.356572 3.963847 2.525814 16 H 3.316642 3.973596 4.423703 4.913545 3.479132 17 C 3.854416 2.525713 2.757911 3.475358 2.965980 18 H 4.129133 3.478979 3.739983 4.312914 3.973647 19 C 5.449393 3.289460 2.870497 4.356835 3.289589 20 H 6.414401 4.355829 3.831125 5.406224 4.355950 21 H 5.717407 2.972358 2.338195 3.941226 2.972473 22 O 5.183636 2.948648 2.611050 3.947756 3.500723 23 O 4.585447 3.500547 3.493966 4.575557 2.948714 11 12 13 14 15 11 H 0.000000 12 H 1.759257 0.000000 13 H 2.512725 2.500215 0.000000 14 H 4.190832 4.173325 4.778451 0.000000 15 C 2.758226 3.475429 2.181670 3.491475 0.000000 16 H 3.740328 4.313050 2.479681 4.180747 1.094311 17 C 3.356864 3.963863 3.491478 2.181686 1.555041 18 H 4.423997 4.913476 4.180773 2.479546 2.210159 19 C 2.870851 4.357011 3.939445 3.939552 2.314000 20 H 3.831459 5.406404 4.816107 4.816251 3.158544 21 H 2.338471 3.941434 4.093541 4.093670 2.931959 22 O 3.494345 4.575711 4.338344 2.806962 2.366489 23 O 2.611370 3.947871 2.806830 4.338353 1.428000 16 17 18 19 20 16 H 0.000000 17 C 2.210111 0.000000 18 H 2.371118 1.094307 0.000000 19 C 3.095894 2.314020 3.096002 0.000000 20 H 3.709545 3.158577 3.709700 1.096788 0.000000 21 H 3.878697 2.931981 3.878775 1.102530 1.795054 22 O 3.096035 1.428027 2.038633 1.412612 2.051884 23 O 2.038575 2.366480 3.096135 1.412577 2.051852 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073928 2.289989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.018387 -0.669808 -0.669811 2 6 0 0.797509 -1.295688 -0.028438 3 6 0 0.797522 1.295650 -0.028505 4 6 0 2.018376 0.669764 -0.669867 5 1 0 2.823641 -1.275799 -1.076849 6 1 0 2.823591 1.275742 -1.077004 7 6 0 0.701972 -0.777209 1.433492 8 1 0 -0.206874 -1.176927 1.894781 9 1 0 1.548826 -1.168426 2.006037 10 6 0 0.702138 0.777264 1.433484 11 1 0 -0.206567 1.177103 1.894988 12 1 0 1.549172 1.168352 2.005851 13 1 0 0.821612 2.389206 -0.051148 14 1 0 0.821626 -2.389245 -0.051046 15 6 0 -0.428608 0.777483 -0.825088 16 1 0 -0.402788 1.185450 -1.840181 17 6 0 -0.428638 -0.777558 -0.825035 18 1 0 -0.402698 -1.185668 -1.840062 19 6 0 -2.289928 0.000067 0.308804 20 1 0 -3.358616 0.000116 0.062130 21 1 0 -2.166797 0.000113 1.404437 22 8 0 -1.686080 -1.144983 -0.256617 23 8 0 -1.685983 1.145006 -0.256652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112964 1.1808908 1.0821166 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8458469870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000052 0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.584880248 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0092 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 6 -0.000000221 -0.000028357 -0.000010075 2 6 0.000059354 0.000013744 -0.000002287 3 6 0.000057718 -0.000027492 -0.000006510 4 6 -0.000007650 0.000033619 -0.000013456 5 1 0.000008448 0.000001815 -0.000006717 6 1 0.000006095 -0.000000442 -0.000003497 7 6 -0.000043777 0.000008784 0.000015463 8 1 0.000018578 0.000000690 0.000017219 9 1 0.000002414 0.000002697 0.000003268 10 6 -0.000009208 0.000000402 0.000007594 11 1 0.000010589 -0.000004203 0.000006829 12 1 0.000002206 0.000000183 0.000000780 13 1 -0.000014354 -0.000002445 0.000019577 14 1 -0.000013054 0.000001153 0.000022920 15 6 0.000009443 0.000128273 -0.000026871 16 1 -0.000011320 -0.000011898 0.000003672 17 6 0.000001701 -0.000120067 -0.000027862 18 1 0.000005965 0.000004002 -0.000002173 19 6 -0.000042400 0.000007576 -0.000019245 20 1 -0.000003845 0.000002402 -0.000004091 21 1 -0.000005529 0.000004771 -0.000009511 22 8 -0.000022277 0.000003086 0.000018979 23 8 -0.000008876 -0.000018295 0.000015994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128273 RMS 0.000027333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070064 RMS 0.000010264 Search for a local minimum. Step number 16 out of a maximum of 138 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 7 9 8 10 11 12 13 14 15 16 DE= -5.47D-07 DEPred=-8.11D-07 R= 6.74D-01 Trust test= 6.74D-01 RLast= 8.52D-03 DXMaxT set to 6.58D-01 ITU= 0 1 0 0 1 -1 0 -1 1 0 1 1 1 1 0 0 Eigenvalues --- 0.00098 0.00159 0.00243 0.00796 0.01020 Eigenvalues --- 0.01350 0.01455 0.01723 0.01772 0.02016 Eigenvalues --- 0.02071 0.02456 0.02952 0.03175 0.03222 Eigenvalues --- 0.03360 0.03585 0.03751 0.04202 0.04277 Eigenvalues --- 0.04821 0.04957 0.05055 0.05448 0.05697 Eigenvalues --- 0.06213 0.06281 0.07093 0.07446 0.07547 Eigenvalues --- 0.08889 0.09175 0.10591 0.11092 0.11641 Eigenvalues --- 0.12027 0.14740 0.15083 0.16079 0.18425 Eigenvalues --- 0.18467 0.19565 0.22720 0.24095 0.26632 Eigenvalues --- 0.27273 0.29020 0.30160 0.30892 0.31473 Eigenvalues --- 0.32443 0.32861 0.34123 0.35282 0.35316 Eigenvalues --- 0.35444 0.35455 0.36461 0.38153 0.38221 Eigenvalues --- 0.40219 0.40815 0.43810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.59455144D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.72572 0.18386 0.04260 0.02894 0.01888 Iteration 1 RMS(Cart)= 0.00016147 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 0.00000 0.00000 -0.00001 -0.00001 2.86193 R2 2.53142 -0.00003 -0.00008 0.00010 0.00002 2.53145 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.93680 0.00002 0.00003 0.00004 0.00007 2.93687 R5 2.06747 0.00000 0.00001 -0.00001 0.00000 2.06747 R6 2.93149 0.00000 -0.00002 0.00004 0.00002 2.93151 R7 2.86190 0.00001 0.00001 0.00002 0.00002 2.86192 R8 2.93683 0.00002 0.00002 0.00002 0.00005 2.93688 R9 2.06747 0.00000 0.00001 0.00000 0.00001 2.06747 R10 2.93147 -0.00001 -0.00015 0.00021 0.00006 2.93153 R11 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R12 2.06885 0.00001 0.00005 0.00002 0.00007 2.06892 R13 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R14 2.93753 0.00001 0.00000 0.00000 0.00000 2.93752 R15 4.41855 -0.00001 0.00030 -0.00096 -0.00066 4.41789 R16 2.06888 0.00000 0.00002 0.00003 0.00004 2.06893 R17 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R18 4.41907 -0.00001 -0.00018 -0.00050 -0.00069 4.41838 R19 2.06795 0.00000 -0.00001 0.00002 0.00000 2.06795 R20 2.93860 -0.00007 0.00013 -0.00035 -0.00022 2.93838 R21 2.69853 -0.00001 -0.00002 0.00000 -0.00002 2.69851 R22 2.06794 0.00000 -0.00001 0.00002 0.00001 2.06795 R23 2.69858 -0.00002 -0.00005 -0.00003 -0.00008 2.69850 R24 2.07263 0.00000 0.00000 -0.00001 -0.00001 2.07262 R25 2.08348 0.00000 -0.00003 0.00001 -0.00002 2.08346 R26 2.66945 -0.00002 -0.00003 -0.00003 -0.00006 2.66939 R27 2.66938 -0.00001 0.00001 -0.00001 -0.00001 2.66938 A1 1.99685 0.00000 0.00001 -0.00004 -0.00003 1.99682 A2 2.12402 -0.00001 -0.00003 0.00004 0.00001 2.12403 A3 2.16221 0.00000 0.00002 0.00001 0.00003 2.16224 A4 1.88606 0.00001 -0.00001 0.00000 -0.00001 1.88605 A5 1.96769 0.00000 -0.00004 0.00004 0.00000 1.96769 A6 1.85634 -0.00003 -0.00014 -0.00006 -0.00020 1.85614 A7 1.93292 -0.00002 -0.00013 -0.00007 -0.00020 1.93272 A8 1.89973 0.00002 0.00015 0.00011 0.00026 1.89999 A9 1.91842 0.00001 0.00017 -0.00001 0.00016 1.91858 A10 1.88601 0.00001 0.00003 0.00000 0.00003 1.88604 A11 1.96771 0.00000 -0.00003 -0.00002 -0.00005 1.96766 A12 1.85632 -0.00002 -0.00008 -0.00007 -0.00014 1.85618 A13 1.93288 -0.00001 -0.00012 -0.00009 -0.00021 1.93268 A14 1.89984 0.00001 0.00008 0.00003 0.00011 1.89995 A15 1.91841 0.00001 0.00012 0.00014 0.00027 1.91867 A16 1.99683 0.00000 0.00001 -0.00001 -0.00001 1.99683 A17 2.16222 0.00000 0.00002 -0.00001 0.00001 2.16222 A18 2.12403 0.00000 -0.00003 0.00003 0.00000 2.12403 A19 1.90243 0.00000 0.00010 -0.00003 0.00006 1.90249 A20 1.90209 0.00001 -0.00003 0.00002 -0.00001 1.90208 A21 1.91093 -0.00001 -0.00003 0.00000 -0.00003 1.91090 A22 1.86648 0.00000 -0.00004 0.00001 -0.00003 1.86645 A23 1.94464 0.00000 -0.00002 -0.00006 -0.00008 1.94457 A24 1.93622 0.00000 0.00002 0.00006 0.00008 1.93630 A25 2.00832 -0.00001 -0.00023 0.00005 -0.00018 2.00814 A26 1.91089 0.00000 0.00001 -0.00002 -0.00001 1.91088 A27 1.90252 -0.00001 0.00003 -0.00004 -0.00002 1.90251 A28 1.90208 0.00001 -0.00003 0.00005 0.00002 1.90209 A29 1.94456 0.00000 0.00001 -0.00001 0.00000 1.94456 A30 1.93627 0.00000 0.00000 0.00004 0.00004 1.93631 A31 1.86648 0.00000 -0.00002 -0.00001 -0.00003 1.86645 A32 2.00812 -0.00001 -0.00003 -0.00010 -0.00013 2.00799 A33 1.91044 -0.00001 -0.00008 -0.00004 -0.00012 1.91032 A34 1.91137 0.00001 -0.00002 0.00004 0.00002 1.91138 A35 1.98842 -0.00002 -0.00009 -0.00008 -0.00017 1.98825 A36 1.95286 0.00001 0.00010 0.00006 0.00016 1.95303 A37 1.86928 0.00000 0.00011 -0.00002 0.00009 1.86937 A38 1.83106 0.00001 -0.00001 0.00005 0.00004 1.83110 A39 1.91135 0.00001 -0.00001 0.00004 0.00003 1.91137 A40 1.91029 0.00000 -0.00001 0.00004 0.00003 1.91031 A41 1.98849 -0.00002 -0.00010 -0.00021 -0.00031 1.98818 A42 1.95294 0.00000 0.00006 0.00005 0.00011 1.95305 A43 1.83105 0.00001 0.00000 0.00008 0.00008 1.83113 A44 1.86934 0.00000 0.00007 0.00000 0.00007 1.86941 A45 1.90956 -0.00001 0.00003 0.00000 0.00003 1.90958 A46 1.90343 0.00000 -0.00002 0.00000 -0.00002 1.90340 A47 1.90343 0.00000 -0.00001 -0.00001 -0.00002 1.90341 A48 1.92843 0.00001 -0.00004 -0.00001 -0.00005 1.92838 A49 1.92838 0.00001 -0.00002 0.00002 -0.00001 1.92837 A50 1.89022 0.00000 0.00006 0.00001 0.00007 1.89029 A51 1.05496 0.00001 -0.00001 0.00016 0.00015 1.05511 A52 1.87758 0.00000 0.00016 0.00022 0.00037 1.87795 A53 1.87769 0.00000 0.00002 0.00016 0.00018 1.87787 A54 1.90410 -0.00001 0.00000 -0.00010 -0.00010 1.90400 A55 1.90414 -0.00001 -0.00002 -0.00010 -0.00012 1.90402 D1 -1.00825 0.00000 0.00000 -0.00003 -0.00003 -1.00828 D2 3.13283 0.00001 0.00020 0.00003 0.00023 3.13306 D3 1.02916 0.00001 0.00010 0.00006 0.00017 1.02933 D4 2.11808 0.00000 -0.00012 0.00037 0.00026 2.11833 D5 -0.02403 0.00001 0.00008 0.00044 0.00051 -0.02351 D6 -2.12770 0.00001 -0.00002 0.00047 0.00045 -2.12725 D7 0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 D8 3.12601 0.00000 -0.00016 0.00038 0.00022 3.12623 D9 -3.12591 0.00000 0.00009 -0.00042 -0.00033 -3.12625 D10 0.00006 0.00000 -0.00003 -0.00003 -0.00007 0.00000 D11 3.08747 0.00000 0.00011 -0.00003 0.00008 3.08755 D12 -1.16446 0.00000 0.00010 -0.00002 0.00008 -1.16439 D13 0.95621 0.00000 0.00009 0.00007 0.00015 0.95636 D14 -1.03253 -0.00001 -0.00003 -0.00002 -0.00005 -1.03258 D15 0.99872 -0.00001 -0.00004 -0.00001 -0.00005 0.99867 D16 3.11940 0.00000 -0.00005 0.00007 0.00002 3.11942 D17 1.07838 0.00001 0.00020 -0.00001 0.00019 1.07857 D18 3.10963 0.00001 0.00019 0.00000 0.00018 3.10982 D19 -1.05288 0.00002 0.00017 0.00008 0.00026 -1.05262 D20 -0.97519 -0.00001 -0.00009 -0.00014 -0.00023 -0.97542 D21 1.17166 0.00000 -0.00003 -0.00002 -0.00006 1.17160 D22 -3.01943 -0.00002 -0.00001 -0.00014 -0.00015 -3.01958 D23 1.05305 0.00000 -0.00010 -0.00012 -0.00021 1.05284 D24 -3.08328 0.00000 -0.00004 0.00000 -0.00004 -3.08332 D25 -0.99118 -0.00001 -0.00002 -0.00012 -0.00014 -0.99132 D26 -3.11034 0.00000 -0.00006 -0.00014 -0.00020 -3.11054 D27 -0.96349 0.00000 0.00000 -0.00003 -0.00003 -0.96352 D28 1.12861 -0.00001 0.00002 -0.00014 -0.00012 1.12849 D29 1.00828 0.00000 -0.00001 0.00004 0.00003 1.00831 D30 -2.11807 0.00000 0.00010 -0.00034 -0.00023 -2.11831 D31 -3.13287 -0.00001 -0.00016 -0.00009 -0.00025 -3.13312 D32 0.02396 -0.00001 -0.00004 -0.00047 -0.00051 0.02345 D33 -1.02922 0.00000 -0.00008 0.00004 -0.00004 -1.02927 D34 2.12761 -0.00001 0.00004 -0.00034 -0.00031 2.12730 D35 -0.95650 0.00001 0.00012 -0.00002 0.00010 -0.95640 D36 -3.08769 0.00001 0.00008 0.00003 0.00011 -3.08758 D37 1.16420 0.00001 0.00011 0.00005 0.00015 1.16435 D38 -3.11965 0.00000 0.00022 0.00006 0.00028 -3.11937 D39 1.03235 0.00001 0.00018 0.00011 0.00029 1.03264 D40 -0.99895 0.00001 0.00020 0.00013 0.00033 -0.99862 D41 1.05259 -0.00001 0.00009 -0.00008 0.00000 1.05260 D42 -1.07860 -0.00001 0.00005 -0.00003 0.00002 -1.07858 D43 -3.10989 -0.00001 0.00007 -0.00001 0.00006 -3.10983 D44 -1.17162 0.00000 -0.00002 -0.00011 -0.00013 -1.17174 D45 0.97526 0.00001 0.00004 -0.00003 0.00001 0.97527 D46 3.01948 0.00001 -0.00004 0.00000 -0.00004 3.01944 D47 3.08334 0.00000 -0.00005 -0.00009 -0.00014 3.08319 D48 -1.05297 0.00000 0.00001 -0.00002 -0.00001 -1.05298 D49 0.99125 0.00001 -0.00008 0.00002 -0.00006 0.99119 D50 0.96353 0.00000 -0.00004 -0.00009 -0.00012 0.96341 D51 3.11041 0.00000 0.00002 -0.00001 0.00001 3.11042 D52 -1.12855 0.00001 -0.00006 0.00002 -0.00004 -1.12859 D53 -1.43523 0.00002 0.00021 0.00008 0.00029 -1.43494 D54 2.79408 0.00001 0.00021 0.00007 0.00028 2.79436 D55 0.67553 0.00000 0.00023 0.00002 0.00025 0.67578 D56 0.00018 0.00000 -0.00014 -0.00002 -0.00016 0.00002 D57 2.10600 -0.00001 -0.00009 -0.00010 -0.00019 2.10581 D58 -2.09978 -0.00001 -0.00011 -0.00009 -0.00020 -2.09998 D59 -2.10560 0.00001 -0.00023 0.00006 -0.00017 -2.10577 D60 0.00022 0.00000 -0.00018 -0.00001 -0.00020 0.00002 D61 2.07763 0.00000 -0.00020 -0.00001 -0.00021 2.07742 D62 2.10015 0.00001 -0.00018 0.00004 -0.00014 2.10002 D63 -2.07722 0.00000 -0.00013 -0.00003 -0.00016 -2.07738 D64 0.00019 0.00000 -0.00015 -0.00003 -0.00018 0.00002 D65 -0.73926 0.00000 -0.00021 -0.00003 -0.00024 -0.73950 D66 1.01727 -0.00001 -0.00027 0.00008 -0.00019 1.01708 D67 1.43502 -0.00001 -0.00007 0.00008 0.00001 1.43503 D68 -0.67569 0.00000 -0.00011 0.00014 0.00003 -0.67566 D69 -2.79425 -0.00001 -0.00010 0.00010 0.00000 -2.79425 D70 0.73934 0.00001 0.00017 -0.00006 0.00011 0.73945 D71 -1.01700 0.00000 0.00000 -0.00026 -0.00027 -1.01727 D72 -0.00003 0.00000 0.00003 0.00009 0.00012 0.00010 D73 -2.12140 -0.00001 0.00002 -0.00002 0.00000 -2.12140 D74 2.14089 -0.00001 -0.00010 -0.00009 -0.00019 2.14070 D75 2.12151 0.00000 -0.00002 0.00011 0.00009 2.12159 D76 0.00013 -0.00001 -0.00003 -0.00001 -0.00004 0.00010 D77 -2.02077 -0.00001 -0.00015 -0.00007 -0.00022 -2.02099 D78 -2.14087 0.00001 0.00016 0.00013 0.00029 -2.14057 D79 2.02094 0.00001 0.00015 0.00002 0.00017 2.02111 D80 0.00004 0.00000 0.00003 -0.00004 -0.00001 0.00003 D81 -1.88922 -0.00001 0.00000 0.00010 0.00009 -1.88913 D82 2.27882 0.00001 0.00008 0.00021 0.00029 2.27911 D83 0.20095 0.00000 -0.00009 0.00013 0.00004 0.20099 D84 1.88916 0.00001 -0.00004 -0.00007 -0.00011 1.88905 D85 -0.20101 0.00000 0.00004 -0.00006 -0.00003 -0.20104 D86 -2.27899 0.00000 -0.00007 -0.00016 -0.00022 -2.27921 D87 2.58533 -0.00001 0.00002 -0.00010 -0.00008 2.58525 D88 -2.58532 0.00000 0.00004 0.00014 0.00019 -2.58513 D89 0.48948 0.00000 0.00005 -0.00009 -0.00004 0.48944 D90 1.60201 0.00001 0.00007 0.00016 0.00023 1.60224 D91 -1.60203 -0.00001 0.00001 -0.00010 -0.00009 -1.60212 D92 -0.48950 0.00000 0.00003 0.00015 0.00018 -0.48932 D93 2.40499 -0.00001 -0.00007 0.00014 0.00007 2.40507 D94 -1.77866 -0.00001 -0.00007 0.00013 0.00006 -1.77860 D95 0.33567 0.00000 -0.00008 0.00015 0.00007 0.33573 D96 -2.40497 0.00001 0.00009 -0.00017 -0.00008 -2.40505 D97 1.77872 0.00002 0.00008 -0.00018 -0.00010 1.77862 D98 -0.33564 0.00000 0.00010 -0.00017 -0.00007 -0.33572 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-7.825138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5513 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5545 -DE/DX = 0.0 ! ! R15 R(8,21) 2.3382 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0948 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R18 R(11,21) 2.3385 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0943 -DE/DX = 0.0 ! ! R20 R(15,17) 1.555 -DE/DX = -0.0001 ! ! R21 R(15,23) 1.428 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R23 R(17,22) 1.428 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1025 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4126 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4126 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4109 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6975 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8854 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0631 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.7404 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3606 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7484 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.8468 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9172 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0604 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.7414 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.3594 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7461 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.8528 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9165 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.41 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8859 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6978 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0012 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.9815 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4881 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9415 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4199 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9373 -DE/DX = 0.0 ! ! A25 A(7,8,21) 115.0683 -DE/DX = 0.0 ! ! A26 A(3,10,7) 109.4857 -DE/DX = 0.0 ! ! A27 A(3,10,11) 109.0065 -DE/DX = 0.0 ! ! A28 A(3,10,12) 108.9809 -DE/DX = 0.0 ! ! A29 A(7,10,11) 111.4152 -DE/DX = 0.0 ! ! A30 A(7,10,12) 110.9398 -DE/DX = 0.0 ! ! A31 A(11,10,12) 106.9415 -DE/DX = 0.0 ! ! A32 A(10,11,21) 115.0567 -DE/DX = 0.0 ! ! A33 A(3,15,16) 109.4603 -DE/DX = 0.0 ! ! A34 A(3,15,17) 109.5133 -DE/DX = 0.0 ! ! A35 A(3,15,23) 113.9279 -DE/DX = 0.0 ! ! A36 A(16,15,17) 111.8908 -DE/DX = 0.0 ! ! A37 A(16,15,23) 107.1021 -DE/DX = 0.0 ! ! A38 A(17,15,23) 104.9122 -DE/DX = 0.0 ! ! A39 A(2,17,15) 109.512 -DE/DX = 0.0 ! ! A40 A(2,17,18) 109.4515 -DE/DX = 0.0 ! ! A41 A(2,17,22) 113.9322 -DE/DX = 0.0 ! ! A42 A(15,17,18) 111.895 -DE/DX = 0.0 ! ! A43 A(15,17,22) 104.9115 -DE/DX = 0.0 ! ! A44 A(18,17,22) 107.1051 -DE/DX = 0.0 ! ! A45 A(20,19,21) 109.4095 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.0584 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.0582 -DE/DX = 0.0 ! ! A48 A(21,19,22) 110.4907 -DE/DX = 0.0 ! ! A49 A(21,19,23) 110.4882 -DE/DX = 0.0 ! ! A50 A(22,19,23) 108.3016 -DE/DX = 0.0 ! ! A51 A(8,21,11) 60.4446 -DE/DX = 0.0 ! ! A52 A(8,21,19) 107.5772 -DE/DX = 0.0 ! ! A53 A(11,21,19) 107.5837 -DE/DX = 0.0 ! ! A54 A(17,22,19) 109.097 -DE/DX = 0.0 ! ! A55 A(15,23,19) 109.099 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7686 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.4978 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9666 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3568 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3768 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.908 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0022 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1072 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1015 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.8991 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7189 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7869 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.1595 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.2226 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7283 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.7869 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1689 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3253 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8744 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.1312 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -173.0005 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.3356 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.6588 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -56.7905 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2095 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.2038 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 64.6644 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7701 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3567 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.5005 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3728 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9702 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.903 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.8033 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.9116 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.7037 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7427 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.149 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.2357 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3092 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.799 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1838 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.1287 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8783 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 173.0034 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.6621 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.331 -DE/DX = 0.0 ! ! D49 D(10,3,15,23) 56.7942 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.2065 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2134 -DE/DX = 0.0 ! ! D52 D(13,3,15,23) -64.6614 -DE/DX = 0.0 ! ! D53 D(2,7,8,21) -82.2325 -DE/DX = 0.0 ! ! D54 D(9,7,8,21) 160.0891 -DE/DX = 0.0 ! ! D55 D(10,7,8,21) 38.705 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 0.0104 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 120.6647 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -120.3084 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -120.6419 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) 0.0124 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 119.0393 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 120.3299 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -119.0158 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 0.0111 -DE/DX = 0.0 ! ! D65 D(7,8,21,11) -42.3563 -DE/DX = 0.0 ! ! D66 D(7,8,21,19) 58.2854 -DE/DX = 0.0 ! ! D67 D(3,10,11,21) 82.2206 -DE/DX = 0.0 ! ! D68 D(7,10,11,21) -38.7144 -DE/DX = 0.0 ! ! D69 D(12,10,11,21) -160.0989 -DE/DX = 0.0 ! ! D70 D(10,11,21,8) 42.3608 -DE/DX = 0.0 ! ! D71 D(10,11,21,19) -58.2699 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) -0.0015 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -121.5471 -DE/DX = 0.0 ! ! D74 D(3,15,17,22) 122.6639 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 121.5533 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0077 -DE/DX = 0.0 ! ! D77 D(16,15,17,22) -115.7813 -DE/DX = 0.0 ! ! D78 D(23,15,17,2) -122.6628 -DE/DX = 0.0 ! ! D79 D(23,15,17,18) 115.7916 -DE/DX = 0.0 ! ! D80 D(23,15,17,22) 0.0026 -DE/DX = 0.0 ! ! D81 D(3,15,23,19) -108.2443 -DE/DX = 0.0 ! ! D82 D(16,15,23,19) 130.5666 -DE/DX = 0.0 ! ! D83 D(17,15,23,19) 11.5134 -DE/DX = 0.0 ! ! D84 D(2,17,22,19) 108.2409 -DE/DX = 0.0 ! ! D85 D(15,17,22,19) -11.5172 -DE/DX = 0.0 ! ! D86 D(18,17,22,19) -130.5763 -DE/DX = 0.0 ! ! D87 D(20,19,21,8) 148.1288 -DE/DX = 0.0 ! ! D88 D(20,19,21,11) -148.1279 -DE/DX = 0.0 ! ! D89 D(22,19,21,8) 28.0453 -DE/DX = 0.0 ! ! D90 D(22,19,21,11) 91.7886 -DE/DX = 0.0 ! ! D91 D(23,19,21,8) -91.7895 -DE/DX = 0.0 ! ! D92 D(23,19,21,11) -28.0462 -DE/DX = 0.0 ! ! D93 D(20,19,22,17) 137.796 -DE/DX = 0.0 ! ! D94 D(21,19,22,17) -101.9099 -DE/DX = 0.0 ! ! D95 D(23,19,22,17) 19.2324 -DE/DX = 0.0 ! ! D96 D(20,19,23,15) -137.7946 -DE/DX = 0.0 ! ! D97 D(21,19,23,15) 101.913 -DE/DX = 0.0 ! ! D98 D(22,19,23,15) -19.2309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662848 0.290977 -0.042425 2 6 0 -0.471846 0.917252 0.652501 3 6 0 -0.471569 -1.674086 0.653415 4 6 0 -1.662686 -1.048595 -0.041974 5 1 0 -2.449221 0.896713 -0.485188 6 1 0 -2.448883 -1.654828 -0.484374 7 6 0 -0.441522 0.399332 2.117434 8 1 0 0.445811 0.799337 2.618629 9 1 0 -1.313102 0.790654 2.651507 10 6 0 -0.441515 -1.155142 2.118007 11 1 0 0.445756 -1.554693 2.619715 12 1 0 -1.313180 -1.546123 2.652191 13 1 0 -0.494504 -2.767653 0.630135 14 1 0 -0.495052 2.010798 0.628426 15 6 0 0.788798 -1.156060 -0.087909 16 1 0 0.808303 -1.564410 -1.102989 17 6 0 0.788653 0.398981 -0.088444 18 1 0 0.807945 0.806708 -1.103773 19 6 0 2.597630 -0.377984 1.127541 20 1 0 3.676253 -0.377988 0.928756 21 1 0 2.425776 -0.377636 2.216595 22 8 0 2.019463 0.766778 0.535328 23 8 0 2.019621 -1.523211 0.536157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.401001 2.591338 0.000000 4 C 1.339572 2.401031 1.514452 0.000000 5 H 1.086894 2.281397 3.437518 2.144598 0.000000 6 H 2.144604 3.437550 2.281382 1.086895 2.551541 7 C 2.483620 1.554087 2.538368 2.872416 3.324438 8 H 3.433087 2.172938 3.289601 3.865155 4.245513 9 H 2.762113 2.172501 3.282604 3.280226 3.337794 10 C 2.872347 2.538394 1.554103 2.483572 3.875257 11 H 3.865190 3.289746 2.173033 3.433111 4.902112 12 H 3.279963 3.282502 2.172507 2.761921 4.135358 13 H 3.342541 3.685043 1.094056 2.184385 4.300284 14 H 2.184393 1.094057 3.685043 3.342557 2.510000 15 C 2.847200 2.536938 1.551269 2.454268 3.854410 16 H 3.267084 3.298359 2.176018 2.738175 4.129197 17 C 2.454310 1.551278 2.536950 2.847226 3.299844 18 H 2.738111 2.175910 3.298363 3.267045 3.316606 19 C 4.468556 3.365261 3.365213 4.468532 5.449445 20 H 5.467787 4.354387 4.354321 5.467751 6.414478 21 H 4.718798 3.538268 3.538209 4.718776 5.717447 22 O 3.757605 2.498598 3.489556 4.145731 4.585573 23 O 4.145673 3.489528 2.498508 3.757510 5.183602 6 7 8 9 10 6 H 0.000000 7 C 3.875367 0.000000 8 H 4.902123 1.094789 0.000000 9 H 4.135714 1.094541 1.759242 0.000000 10 C 3.324394 1.554473 2.204078 2.197819 0.000000 11 H 4.245507 2.204033 2.354030 2.931765 1.094807 12 H 3.337615 2.197851 2.931956 2.336778 1.094541 13 H 2.510001 3.499237 4.190671 4.173440 2.194713 14 H 4.300301 2.194728 2.512721 2.500162 3.499270 15 C 3.299777 2.965884 3.356572 3.963847 2.525814 16 H 3.316642 3.973596 4.423703 4.913545 3.479132 17 C 3.854416 2.525713 2.757911 3.475358 2.965980 18 H 4.129133 3.478979 3.739983 4.312914 3.973647 19 C 5.449393 3.289460 2.870497 4.356835 3.289589 20 H 6.414401 4.355829 3.831125 5.406224 4.355950 21 H 5.717407 2.972358 2.338195 3.941226 2.972473 22 O 5.183636 2.948648 2.611050 3.947756 3.500723 23 O 4.585447 3.500547 3.493966 4.575557 2.948714 11 12 13 14 15 11 H 0.000000 12 H 1.759257 0.000000 13 H 2.512725 2.500215 0.000000 14 H 4.190832 4.173325 4.778451 0.000000 15 C 2.758226 3.475429 2.181670 3.491475 0.000000 16 H 3.740328 4.313050 2.479681 4.180747 1.094311 17 C 3.356864 3.963863 3.491478 2.181686 1.555041 18 H 4.423997 4.913476 4.180773 2.479546 2.210159 19 C 2.870851 4.357011 3.939445 3.939552 2.314000 20 H 3.831459 5.406404 4.816107 4.816251 3.158544 21 H 2.338471 3.941434 4.093541 4.093670 2.931959 22 O 3.494345 4.575711 4.338344 2.806962 2.366489 23 O 2.611370 3.947871 2.806830 4.338353 1.428000 16 17 18 19 20 16 H 0.000000 17 C 2.210111 0.000000 18 H 2.371118 1.094307 0.000000 19 C 3.095894 2.314020 3.096002 0.000000 20 H 3.709545 3.158577 3.709700 1.096788 0.000000 21 H 3.878697 2.931981 3.878775 1.102530 1.795054 22 O 3.096035 1.428027 2.038633 1.412612 2.051884 23 O 2.038575 2.366480 3.096135 1.412577 2.051852 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073928 2.289989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.018387 -0.669808 -0.669811 2 6 0 0.797509 -1.295688 -0.028438 3 6 0 0.797522 1.295650 -0.028505 4 6 0 2.018376 0.669764 -0.669867 5 1 0 2.823641 -1.275799 -1.076849 6 1 0 2.823591 1.275742 -1.077004 7 6 0 0.701972 -0.777209 1.433492 8 1 0 -0.206874 -1.176927 1.894781 9 1 0 1.548826 -1.168426 2.006037 10 6 0 0.702138 0.777264 1.433484 11 1 0 -0.206567 1.177103 1.894988 12 1 0 1.549172 1.168352 2.005851 13 1 0 0.821612 2.389206 -0.051148 14 1 0 0.821626 -2.389245 -0.051046 15 6 0 -0.428608 0.777483 -0.825088 16 1 0 -0.402788 1.185450 -1.840181 17 6 0 -0.428638 -0.777558 -0.825035 18 1 0 -0.402698 -1.185668 -1.840062 19 6 0 -2.289928 0.000067 0.308804 20 1 0 -3.358616 0.000116 0.062130 21 1 0 -2.166797 0.000113 1.404437 22 8 0 -1.686080 -1.144983 -0.256617 23 8 0 -1.685983 1.145006 -0.256652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112964 1.1808908 1.0821166 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18447 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08210 -0.99182 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74956 -0.74119 -0.64160 -0.61845 -0.59220 Alpha occ. eigenvalues -- -0.58781 -0.52792 -0.50960 -0.49771 -0.48523 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43328 -0.40529 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38607 -0.37601 -0.35190 -0.33600 Alpha occ. eigenvalues -- -0.32367 -0.30713 -0.29991 -0.26218 -0.26129 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10155 0.10907 0.13082 Alpha virt. eigenvalues -- 0.13593 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17611 0.20200 0.20531 0.21063 Alpha virt. eigenvalues -- 0.22035 0.22371 0.22760 0.23989 0.24679 Alpha virt. eigenvalues -- 0.25518 0.28056 0.31698 0.34532 0.39850 Alpha virt. eigenvalues -- 0.42232 0.48770 0.50027 0.51630 0.53852 Alpha virt. eigenvalues -- 0.55198 0.55506 0.56424 0.59580 0.59593 Alpha virt. eigenvalues -- 0.61122 0.62251 0.63528 0.64066 0.66714 Alpha virt. eigenvalues -- 0.67518 0.67868 0.71091 0.71146 0.76822 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81100 0.82511 0.83158 Alpha virt. eigenvalues -- 0.84534 0.84832 0.85258 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88025 0.89907 0.91608 0.92078 0.93392 Alpha virt. eigenvalues -- 0.94092 0.94860 0.96368 1.02698 1.03192 Alpha virt. eigenvalues -- 1.08792 1.10648 1.11230 1.16024 1.17470 Alpha virt. eigenvalues -- 1.19814 1.21352 1.25610 1.30456 1.33024 Alpha virt. eigenvalues -- 1.37328 1.39212 1.48495 1.48892 1.53239 Alpha virt. eigenvalues -- 1.58346 1.60904 1.62639 1.63878 1.67131 Alpha virt. eigenvalues -- 1.69923 1.71229 1.74339 1.76612 1.77142 Alpha virt. eigenvalues -- 1.78110 1.83557 1.83717 1.87120 1.90587 Alpha virt. eigenvalues -- 1.92549 1.93271 1.99702 2.01108 2.01490 Alpha virt. eigenvalues -- 2.02185 2.05146 2.05687 2.07269 2.09662 Alpha virt. eigenvalues -- 2.12509 2.12966 2.18748 2.21056 2.21594 Alpha virt. eigenvalues -- 2.24416 2.26293 2.31052 2.36654 2.37324 Alpha virt. eigenvalues -- 2.39137 2.41215 2.44111 2.46296 2.46845 Alpha virt. eigenvalues -- 2.48832 2.54461 2.57271 2.62362 2.66988 Alpha virt. eigenvalues -- 2.67644 2.69537 2.70681 2.72704 2.77714 Alpha virt. eigenvalues -- 2.82122 2.82560 2.86897 2.89872 2.92692 Alpha virt. eigenvalues -- 2.99065 3.15560 4.01831 4.17456 4.21419 Alpha virt. eigenvalues -- 4.26810 4.27417 4.41462 4.42804 4.56021 Alpha virt. eigenvalues -- 4.56464 4.71276 5.03149 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23796 -10.23778 1 1 C 1S 0.00003 0.00001 -0.00003 -0.00009 -0.00008 2 2S 0.00014 0.00004 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 -0.00001 0.00002 0.00007 0.00009 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 -0.00011 6 3S -0.00111 -0.00005 0.00015 0.00059 -0.00006 7 3PX 0.00064 0.00002 -0.00033 -0.00023 -0.00018 8 3PY -0.00025 0.00016 0.00029 -0.00010 -0.00053 9 3PZ -0.00019 0.00003 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00007 0.00004 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00005 0.00134 0.00129 17 2S 0.00003 0.00003 0.00020 -0.00022 -0.00056 18 2PX -0.00004 -0.00003 0.00000 0.00008 -0.00023 19 2PY 0.00001 -0.00001 0.00004 -0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S 0.00049 -0.00007 -0.00126 0.00327 0.00682 22 3PX 0.00023 0.00019 0.00031 -0.00183 -0.00258 23 3PY 0.00019 -0.00005 -0.00080 0.00067 0.00225 24 3PZ -0.00007 -0.00025 -0.00064 -0.00045 -0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 -0.00015 26 4YY 0.00003 0.00001 0.00003 -0.00012 -0.00024 27 4ZZ 0.00002 0.00001 0.00004 -0.00023 -0.00025 28 4XY 0.00003 0.00002 0.00003 -0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00000 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00001 -0.00006 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00040 0.00029 -0.00126 0.00331 -0.00680 37 3PX -0.00004 0.00029 0.00031 -0.00185 0.00256 38 3PY 0.00017 -0.00009 0.00079 -0.00068 0.00224 39 3PZ -0.00012 -0.00023 -0.00064 -0.00045 0.00021 40 4XX -0.00002 0.00001 0.00002 -0.00023 0.00014 41 4YY -0.00002 0.00003 0.00003 -0.00012 0.00023 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00001 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S -0.00002 0.00003 -0.00003 -0.00009 0.00008 47 2S -0.00007 0.00012 -0.00009 -0.00022 0.00022 48 2PX 0.00002 -0.00003 0.00002 0.00007 -0.00009 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 51 3S 0.00077 -0.00080 0.00015 0.00059 0.00006 52 3PX -0.00045 0.00045 -0.00033 -0.00023 0.00018 53 3PY -0.00029 0.00005 -0.00029 0.00011 -0.00053 54 3PZ 0.00016 -0.00011 0.00014 0.00008 -0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 56 4YY -0.00002 0.00004 -0.00002 -0.00005 0.00014 57 4ZZ -0.00002 0.00007 -0.00003 -0.00011 0.00012 58 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00004 -0.00006 60 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00003 61 5 H 1S -0.00001 0.00002 0.00004 0.00001 -0.00001 62 2S -0.00018 0.00003 0.00018 0.00000 -0.00004 63 6 H 1S 0.00002 0.00000 0.00004 0.00001 0.00001 64 2S 0.00015 -0.00010 0.00018 0.00000 0.00004 65 7 C 1S 0.00000 -0.00002 -0.00005 -0.00010 -0.00017 66 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 67 2PX -0.00005 0.00001 0.00010 0.00012 0.00015 68 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 69 2PZ -0.00004 0.00000 0.00000 0.00015 0.00026 70 3S 0.00003 0.00040 0.00102 0.00002 0.00081 71 3PX 0.00014 -0.00014 -0.00031 -0.00054 -0.00164 72 3PY -0.00009 0.00001 -0.00011 0.00015 0.00106 73 3PZ 0.00019 -0.00013 -0.00051 -0.00019 -0.00037 74 4XX 0.00002 -0.00003 -0.00008 -0.00006 -0.00011 75 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 76 4ZZ 0.00000 -0.00002 0.00000 -0.00006 -0.00016 77 4XY 0.00001 0.00000 0.00004 -0.00001 -0.00008 78 4XZ 0.00003 0.00001 -0.00002 0.00005 0.00005 79 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 80 8 H 1S 0.00008 -0.00001 -0.00009 -0.00001 -0.00019 81 2S -0.00015 -0.00012 -0.00016 -0.00039 -0.00046 82 9 H 1S -0.00004 0.00000 0.00000 0.00003 0.00009 83 2S -0.00013 0.00004 0.00017 0.00048 0.00100 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 85 2S -0.00003 -0.00006 -0.00012 -0.00020 0.00046 86 2PX 0.00004 -0.00003 0.00010 0.00012 -0.00015 87 2PY 0.00001 0.00002 0.00004 0.00004 0.00004 88 2PZ 0.00002 -0.00003 0.00000 0.00015 -0.00026 89 3S 0.00025 0.00031 0.00102 0.00002 -0.00081 90 3PX -0.00019 0.00000 -0.00031 -0.00055 0.00164 91 3PY -0.00007 0.00006 0.00011 -0.00016 0.00106 92 3PZ -0.00023 0.00003 -0.00051 -0.00019 0.00037 93 4XX -0.00004 0.00000 -0.00008 -0.00006 0.00011 94 4YY -0.00002 -0.00001 -0.00006 -0.00010 0.00014 95 4ZZ -0.00001 -0.00001 0.00000 -0.00006 0.00016 96 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 97 4XZ -0.00002 0.00002 -0.00002 0.00005 -0.00005 98 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 99 11 H 1S -0.00006 0.00005 -0.00009 -0.00002 0.00019 100 2S 0.00002 -0.00019 -0.00016 -0.00039 0.00046 101 12 H 1S 0.00002 -0.00003 0.00000 0.00003 -0.00009 102 2S 0.00012 -0.00006 0.00017 0.00049 -0.00099 103 13 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 104 2S -0.00003 0.00003 -0.00026 0.00016 -0.00019 105 14 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 106 2S 0.00004 0.00000 -0.00026 0.00016 0.00019 107 15 C 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0.01834 -0.05574 -0.06120 -0.19258 81 2S -0.13387 0.00989 0.00614 -0.05138 0.06497 82 9 H 1S -0.03535 0.05090 -0.19313 0.01043 -0.10037 83 2S 0.03599 0.13648 0.08448 0.12403 -0.00081 84 10 C 1S 0.01206 -0.04874 0.00197 0.01518 -0.02351 85 2S -0.16438 -0.20566 0.29173 0.00775 -0.03334 86 2PX -0.01583 0.04137 0.00367 0.03812 -0.00557 87 2PY 0.02010 0.09684 -0.07587 -0.02347 -0.17196 88 2PZ 0.10838 -0.11116 -0.02961 0.07903 0.11990 89 3S -0.58121 0.87252 -0.47335 -0.33775 -0.53751 90 3PX 0.14028 -0.12828 0.01609 -0.17193 -0.00817 91 3PY 0.22783 0.10096 0.10552 -0.08213 -0.35208 92 3PZ 0.03360 -0.60987 0.21742 0.13335 0.46675 93 4XX 0.10718 -0.29455 -0.20176 0.11728 -0.32078 94 4YY -0.07589 -0.13170 0.29167 0.02618 0.55319 95 4ZZ 0.06265 0.40456 -0.17666 -0.12073 -0.28041 96 4XY -0.02570 -0.01165 0.00466 -0.04781 0.02540 97 4XZ -0.18904 0.01341 -0.17811 0.07256 0.07676 98 4YZ 0.04338 -0.24987 -0.22819 0.09637 -0.22527 99 11 H 1S -0.06035 0.01834 0.05570 -0.06098 0.19257 100 2S 0.13388 0.01025 -0.00616 -0.05140 -0.06496 101 12 H 1S 0.03527 0.05088 0.19313 0.01045 0.10038 102 2S -0.03628 0.13626 -0.08442 0.12395 0.00081 103 13 H 1S -0.00587 0.02228 -0.05802 0.01601 0.03616 104 2S 0.29173 0.07455 0.19294 0.00475 0.45463 105 14 H 1S 0.00578 0.02229 0.05807 0.01601 -0.03613 106 2S -0.29189 0.07391 -0.19292 0.00450 -0.45460 107 15 C 1S -0.03028 0.04439 -0.03654 0.04845 0.01594 108 2S 0.06093 0.16488 -0.23169 0.09012 0.16050 109 2PX -0.15613 -0.01191 -0.02645 0.04919 -0.21521 110 2PY -0.02087 -0.10864 -0.14642 -0.11501 0.00759 111 2PZ 0.05164 -0.04771 -0.08651 -0.09515 0.00766 112 3S -0.09156 -1.11724 1.31189 -0.99221 -1.29432 113 3PX -0.20600 -0.14919 -0.54989 -0.02108 -0.34885 114 3PY 0.16206 -0.08527 -0.87294 -0.01448 0.33138 115 3PZ -0.05395 -0.57130 0.82830 -0.28790 -0.72416 116 4XX 0.06180 -0.24782 -0.15370 -0.42229 0.17316 117 4YY 0.19663 0.12610 0.52069 0.15773 -0.03073 118 4ZZ -0.32050 0.12871 -0.32518 0.31071 -0.15814 119 4XY -0.08836 -0.13425 0.35757 -0.10069 -0.19101 120 4XZ -0.00580 -0.16543 -0.10984 -0.09433 -0.18267 121 4YZ 0.41425 -0.17521 0.06054 -0.04531 -0.03877 122 16 H 1S 0.22171 -0.11338 0.21227 -0.08656 0.01138 123 2S -0.15611 -0.11433 0.25605 0.06433 -0.18643 124 17 C 1S 0.03019 0.04446 0.03654 0.04844 -0.01596 125 2S -0.06128 0.16484 0.23186 0.09024 -0.16038 126 2PX 0.15617 -0.01157 0.02645 0.04930 0.21522 127 2PY -0.02111 0.10856 -0.14636 0.11502 0.00758 128 2PZ -0.05151 -0.04777 0.08656 -0.09510 -0.00760 129 3S 0.09398 -1.11719 -1.31207 -0.99164 1.29449 130 3PX 0.20639 -0.14840 0.55003 -0.02073 0.34892 131 3PY 0.16188 0.08515 -0.87322 0.01446 0.33133 132 3PZ 0.05514 -0.57132 -0.82847 -0.28770 0.72399 133 4XX -0.06130 -0.24797 0.15363 -0.42240 -0.17307 134 4YY -0.19684 0.12564 -0.52069 0.15780 0.03067 135 4ZZ 0.32020 0.12945 0.32519 0.31071 0.15804 136 4XY -0.08872 0.13404 0.35759 0.10067 -0.19102 137 4XZ 0.00614 -0.16539 0.10987 -0.09427 0.18276 138 4YZ 0.41391 0.17600 0.06061 0.04527 -0.03875 139 18 H 1S -0.22149 -0.11390 -0.21230 -0.08654 -0.01139 140 2S 0.15633 -0.11411 -0.25616 0.06432 0.18632 141 19 C 1S -0.00001 0.01389 0.00001 0.02803 0.00000 142 2S -0.00001 0.01984 -0.00008 -0.11703 0.00000 143 2PX 0.00007 -0.07462 -0.00008 -0.15406 0.00002 144 2PY 0.17200 0.00020 -0.21003 0.00007 0.37475 145 2PZ -0.00008 0.08461 0.00007 0.13327 0.00000 146 3S 0.00052 -0.68521 -0.00035 -0.97505 -0.00003 147 3PX 0.00035 -0.37051 -0.00015 -0.27883 0.00003 148 3PY 0.08886 0.00015 -0.26099 0.00012 0.38047 149 3PZ -0.00023 0.20960 0.00010 0.32639 -0.00002 150 4XX -0.00005 0.09053 -0.00003 0.13788 0.00003 151 4YY -0.00013 0.03164 0.00007 -0.09841 -0.00004 152 4ZZ 0.00022 -0.15153 -0.00004 0.02008 0.00003 153 4XY -0.06911 -0.00005 -0.19490 0.00006 0.28543 154 4XZ -0.00024 0.20850 0.00011 0.24250 -0.00003 155 4YZ -0.24944 -0.00030 0.14969 -0.00009 -0.30031 156 20 H 1S 0.00006 -0.07014 0.00000 -0.05079 0.00001 157 2S 0.00000 0.00946 0.00000 0.10164 0.00001 158 21 H 1S -0.00013 0.12822 0.00004 0.03470 0.00000 159 2S 0.00011 -0.06809 0.00000 -0.00382 0.00001 160 22 O 1S -0.02049 -0.02194 0.01348 -0.02888 -0.03000 161 2S -0.20446 -0.35640 -0.04543 -0.35237 -0.26849 162 2PX -0.01419 -0.03428 -0.03795 0.01187 0.01585 163 2PY -0.00163 -0.01686 -0.02573 -0.02894 -0.00304 164 2PZ 0.01217 0.00151 0.00098 0.01686 0.01429 165 3S 0.62526 1.21828 0.22587 1.28750 0.74832 166 3PX 0.14194 0.28549 0.31872 0.10453 -0.12008 167 3PY 0.12799 0.36334 -0.01201 0.53183 0.36787 168 3PZ -0.09176 0.01681 -0.07711 -0.07964 -0.00924 169 4XX 0.20154 -0.02702 0.06510 -0.10467 -0.03352 170 4YY -0.09465 0.08102 -0.01384 0.09043 0.10405 171 4ZZ -0.21381 -0.17050 -0.01478 -0.09766 -0.16271 172 4XY -0.19424 0.02402 0.16841 0.05393 -0.12638 173 4XZ -0.20029 -0.04599 0.17758 -0.28308 -0.29548 174 4YZ -0.01592 -0.02888 -0.16301 -0.01998 0.14174 175 23 O 1S 0.02053 -0.02188 -0.01349 -0.02886 0.03000 176 2S 0.20513 -0.35597 0.04517 -0.35226 0.26847 177 2PX 0.01427 -0.03427 0.03796 0.01186 -0.01584 178 2PY -0.00168 0.01686 -0.02569 0.02894 -0.00302 179 2PZ -0.01217 0.00147 -0.00100 0.01684 -0.01430 180 3S -0.62756 1.21679 -0.22502 1.28709 -0.74825 181 3PX -0.14259 0.28520 -0.31870 0.10453 0.12011 182 3PY 0.12869 -0.36300 -0.01243 -0.53168 0.36784 183 3PZ 0.09180 0.01703 0.07720 -0.07960 0.00930 184 4XX -0.20152 -0.02740 -0.06519 -0.10464 0.03354 185 4YY 0.09445 0.08120 0.01403 0.09040 -0.10401 186 4ZZ 0.21421 -0.17004 0.01467 -0.09756 0.16261 187 4XY -0.19408 -0.02442 0.16836 -0.05395 -0.12636 188 4XZ 0.20032 -0.04554 -0.17758 -0.28299 0.29557 189 4YZ -0.01606 0.02884 -0.16304 0.02003 0.14167 171 172 173 174 175 V V V V V Eigenvalues -- 2.77714 2.82122 2.82560 2.86897 2.89872 1 1 C 1S -0.04947 0.01386 -0.00203 0.02404 0.00135 2 2S 0.07111 0.03604 -0.08360 0.15010 -0.15495 3 2PX 0.01670 0.03665 -0.01765 0.09146 -0.07641 4 2PY 0.48079 0.01562 -0.08904 0.09551 -0.47339 5 2PZ -0.00725 -0.02678 -0.00423 -0.07156 0.03208 6 3S 1.80042 -0.30506 0.34894 -2.65600 -1.31281 7 3PX -0.13425 0.16531 -0.40869 1.09487 -0.13068 8 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0.00000 -0.00009 0.00280 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00073 0.00000 0.00000 0.00000 177 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00602 0.00000 -0.00003 -0.00032 181 3PX -0.00121 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02572 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00050 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49704 177 2PX 0.00000 0.60701 178 2PY 0.00000 0.00000 0.66112 179 2PZ 0.00000 0.00000 0.00000 0.76257 180 3S 0.45748 0.00000 0.00000 0.00000 0.78384 181 3PX 0.00000 0.18552 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21358 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25780 0.00000 184 4XX -0.00060 0.00000 0.00000 0.00000 -0.00172 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23653 182 3PY 0.00000 0.27759 183 3PZ 0.00000 0.00000 0.35369 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68838 4 2PY 0.76738 5 2PZ 0.60145 6 3S 0.52874 7 3PX 0.24976 8 3PY 0.19744 9 3PZ 0.37922 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68964 19 2PY 0.72282 20 2PZ 0.68572 21 3S 0.59378 22 3PX 0.22733 23 3PY 0.29306 24 3PZ 0.23823 25 4XX -0.00486 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68965 34 2PY 0.72282 35 2PZ 0.68571 36 3S 0.59377 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00486 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00588 46 4 C 1S 1.99207 47 2S 0.70482 48 2PX 0.68838 49 2PY 0.76738 50 2PZ 0.60145 51 3S 0.52873 52 3PX 0.24976 53 3PY 0.19744 54 3PZ 0.37922 55 4XX 0.00055 56 4YY 0.00282 57 4ZZ -0.01855 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00742 61 5 H 1S 0.53035 62 2S 0.33892 63 6 H 1S 0.53035 64 2S 0.33891 65 7 C 1S 1.99223 66 2S 0.68035 67 2PX 0.72683 68 2PY 0.68423 69 2PZ 0.68604 70 3S 0.59553 71 3PX 0.33937 72 3PY 0.27158 73 3PZ 0.27920 74 4XX 0.00595 75 4YY -0.00231 76 4ZZ -0.00199 77 4XY 0.00707 78 4XZ 0.00964 79 4YZ 0.00715 80 8 H 1S 0.53030 81 2S 0.31900 82 9 H 1S 0.53166 83 2S 0.32673 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72682 87 2PY 0.68423 88 2PZ 0.68603 89 3S 0.59554 90 3PX 0.33936 91 3PY 0.27159 92 3PZ 0.27919 93 4XX 0.00594 94 4YY -0.00231 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00964 98 4YZ 0.00715 99 11 H 1S 0.53030 100 2S 0.31902 101 12 H 1S 0.53166 102 2S 0.32673 103 13 H 1S 0.53499 104 2S 0.33522 105 14 H 1S 0.53499 106 2S 0.33523 107 15 C 1S 1.99263 108 2S 0.69813 109 2PX 0.60440 110 2PY 0.70693 111 2PZ 0.71233 112 3S 0.48235 113 3PX 0.13467 114 3PY 0.23696 115 3PZ 0.25907 116 4XX 0.00561 117 4YY -0.00071 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 H 1S 0.53954 123 2S 0.31923 124 17 C 1S 1.99263 125 2S 0.69813 126 2PX 0.60439 127 2PY 0.70694 128 2PZ 0.71233 129 3S 0.48236 130 3PX 0.13467 131 3PY 0.23696 132 3PZ 0.25908 133 4XX 0.00561 134 4YY -0.00071 135 4ZZ 0.00762 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00796 139 18 H 1S 0.53955 140 2S 0.31923 141 19 C 1S 1.99196 142 2S 0.70809 143 2PX 0.72364 144 2PY 0.54075 145 2PZ 0.72437 146 3S 0.44545 147 3PX 0.23850 148 3PY 0.10394 149 3PZ 0.23892 150 4XX 0.01353 151 4YY 0.00484 152 4ZZ 0.01366 153 4XY 0.01893 154 4XZ 0.00673 155 4YZ 0.02049 156 20 H 1S 0.54162 157 2S 0.31450 158 21 H 1S 0.54356 159 2S 0.33685 160 22 O 1S 1.99233 161 2S 0.89298 162 2PX 0.89249 163 2PY 0.95956 164 2PZ 1.06553 165 3S 1.02004 166 3PX 0.48940 167 3PY 0.56359 168 3PZ 0.62271 169 4XX 0.00514 170 4YY -0.00268 171 4ZZ -0.00986 172 4XY 0.00756 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89297 177 2PX 0.89251 178 2PY 0.95958 179 2PZ 1.06553 180 3S 1.02002 181 3PX 0.48939 182 3PY 0.56360 183 3PZ 0.62269 184 4XX 0.00514 185 4YY -0.00268 186 4ZZ -0.00985 187 4XY 0.00756 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978358 0.345825 -0.051475 0.654515 0.366287 -0.047066 2 C 0.345825 5.070674 0.009570 -0.051465 -0.041993 0.005508 3 C -0.051475 0.009570 5.070652 0.345818 0.005508 -0.041994 4 C 0.654515 -0.051465 0.345818 4.978365 -0.047066 0.366286 5 H 0.366287 -0.041993 0.005508 -0.047066 0.592972 -0.006581 6 H -0.047066 0.005508 -0.041994 0.366286 -0.006581 0.592971 7 C -0.025726 0.345633 -0.039851 -0.033390 0.003485 -0.000176 8 H 0.005137 -0.033533 0.001503 0.000880 -0.000181 0.000019 9 H -0.004803 -0.030483 0.001615 0.002123 0.000494 -0.000003 10 C -0.033389 -0.039852 0.345639 -0.025729 -0.000176 0.003485 11 H 0.000881 0.001505 -0.033520 0.005137 0.000019 -0.000181 12 H 0.002124 0.001613 -0.030486 -0.004803 -0.000003 0.000494 13 H 0.006780 -0.000012 0.370081 -0.035315 -0.000131 -0.005887 14 H -0.035316 0.370081 -0.000012 0.006780 -0.005886 -0.000131 15 C -0.017395 -0.048233 0.347028 -0.033675 0.000008 0.002221 16 H 0.001583 0.003266 -0.063373 0.002427 0.000010 0.000333 17 C -0.033672 0.347017 -0.048232 -0.017393 0.002220 0.000008 18 H 0.002428 -0.063388 0.003265 0.001583 0.000333 0.000010 19 C -0.000127 0.001060 0.001061 -0.000127 0.000001 0.000001 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 21 H -0.000111 0.002687 0.002686 -0.000111 0.000000 0.000000 22 O 0.002471 -0.045117 -0.001097 0.000845 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045128 0.002472 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.025726 0.005137 -0.004803 -0.033389 0.000881 0.002124 2 C 0.345633 -0.033533 -0.030483 -0.039852 0.001505 0.001613 3 C -0.039851 0.001503 0.001615 0.345639 -0.033520 -0.030486 4 C -0.033390 0.000880 0.002123 -0.025729 0.005137 -0.004803 5 H 0.003485 -0.000181 0.000494 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003485 -0.000181 0.000494 7 C 5.086315 0.362102 0.368594 0.357712 -0.032815 -0.030335 8 H 0.362102 0.587337 -0.035719 -0.032812 -0.010000 0.004163 9 H 0.368594 -0.035719 0.591210 -0.030339 0.004163 -0.010651 10 C 0.357712 -0.032812 -0.030339 5.086287 0.362098 0.368598 11 H -0.032815 -0.010000 0.004163 0.362098 0.587346 -0.035720 12 H -0.030335 0.004163 -0.010651 0.368598 -0.035720 0.591198 13 H 0.005163 -0.000134 -0.000145 -0.040572 -0.001202 -0.002392 14 H -0.040570 -0.001200 -0.002395 0.005162 -0.000134 -0.000145 15 C -0.024565 0.002525 0.000200 -0.025780 -0.009879 0.004508 16 H 0.000109 -0.000040 0.000008 0.006115 0.000254 -0.000159 17 C -0.025787 -0.009886 0.004509 -0.024561 0.002524 0.000200 18 H 0.006117 0.000255 -0.000159 0.000110 -0.000040 0.000008 19 C 0.000596 -0.000482 0.000016 0.000596 -0.000482 0.000016 20 H 0.000148 0.000120 -0.000002 0.000148 0.000119 -0.000002 21 H -0.001136 0.000188 0.000023 -0.001137 0.000190 0.000023 22 O -0.001623 0.009451 0.000156 0.000879 -0.000387 -0.000019 23 O 0.000880 -0.000388 -0.000019 -0.001615 0.009442 0.000156 13 14 15 16 17 18 1 C 0.006780 -0.035316 -0.017395 0.001583 -0.033672 0.002428 2 C -0.000012 0.370081 -0.048233 0.003266 0.347017 -0.063388 3 C 0.370081 -0.000012 0.347028 -0.063373 -0.048232 0.003265 4 C -0.035315 0.006780 -0.033675 0.002427 -0.017393 0.001583 5 H -0.000131 -0.005886 0.000008 0.000010 0.002220 0.000333 6 H -0.005887 -0.000131 0.002221 0.000333 0.000008 0.000010 7 C 0.005163 -0.040570 -0.024565 0.000109 -0.025787 0.006117 8 H -0.000134 -0.001200 0.002525 -0.000040 -0.009886 0.000255 9 H -0.000145 -0.002395 0.000200 0.000008 0.004509 -0.000159 10 C -0.040572 0.005162 -0.025780 0.006115 -0.024561 0.000110 11 H -0.001202 -0.000134 -0.009879 0.000254 0.002524 -0.000040 12 H -0.002392 -0.000145 0.004508 -0.000159 0.000200 0.000008 13 H 0.610133 0.000000 -0.036988 -0.004989 0.005515 -0.000168 14 H 0.000000 0.610135 0.005515 -0.000168 -0.036989 -0.004990 15 C -0.036988 0.005515 4.896011 0.375356 0.330853 -0.036449 16 H -0.004989 -0.000168 0.375356 0.614954 -0.036455 -0.006016 17 C 0.005515 -0.036989 0.330853 -0.036455 4.896032 0.375355 18 H -0.000168 -0.004990 -0.036449 -0.006016 0.375355 0.614958 19 C -0.000360 -0.000360 -0.057807 0.005703 -0.057802 0.005702 20 H -0.000002 -0.000002 0.002843 0.000245 0.002844 0.000244 21 H 0.000073 0.000073 0.001996 -0.000609 0.001993 -0.000609 22 O -0.000074 0.000841 -0.032061 0.002698 0.227106 -0.042473 23 O 0.000841 -0.000074 0.227106 -0.042480 -0.032060 0.002698 19 20 21 22 23 1 C -0.000127 0.000015 -0.000111 0.002471 0.000846 2 C 0.001060 -0.000425 0.002687 -0.045117 -0.001098 3 C 0.001061 -0.000425 0.002686 -0.001097 -0.045128 4 C -0.000127 0.000015 -0.000111 0.000845 0.002472 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C 0.000596 0.000148 -0.001136 -0.001623 0.000880 8 H -0.000482 0.000120 0.000188 0.009451 -0.000388 9 H 0.000016 -0.000002 0.000023 0.000156 -0.000019 10 C 0.000596 0.000148 -0.001137 0.000879 -0.001615 11 H -0.000482 0.000119 0.000190 -0.000387 0.009442 12 H 0.000016 -0.000002 0.000023 -0.000019 0.000156 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000841 14 H -0.000360 -0.000002 0.000073 0.000841 -0.000074 15 C -0.057807 0.002843 0.001996 -0.032061 0.227106 16 H 0.005703 0.000245 -0.000609 0.002698 -0.042480 17 C -0.057802 0.002844 0.001993 0.227106 -0.032060 18 H 0.005702 0.000244 -0.000609 -0.042473 0.002698 19 C 4.642226 0.373260 0.352758 0.264167 0.264174 20 H 0.373260 0.617428 -0.073348 -0.033549 -0.033553 21 H 0.352758 -0.073348 0.701655 -0.053433 -0.053440 22 O 0.264167 -0.033549 -0.053433 8.257465 -0.048528 23 O 0.264174 -0.033553 -0.053440 -0.048528 8.257473 Mulliken charges: 1 1 C -0.118170 2 C -0.148839 3 C -0.148834 4 C -0.118172 5 H 0.130730 6 H 0.130731 7 C -0.280880 8 H 0.150695 9 H 0.141607 10 C -0.280867 11 H 0.150683 12 H 0.141614 13 H 0.129788 14 H 0.129785 15 C 0.126663 16 H 0.141227 17 C 0.126661 18 H 0.141225 19 C 0.206211 20 H 0.143878 21 H 0.119589 22 O -0.507670 23 O -0.507656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012560 2 C -0.019054 3 C -0.019046 4 C 0.012559 7 C 0.011421 10 C 0.011430 15 C 0.267890 17 C 0.267887 19 C 0.469679 22 O -0.507670 23 O -0.507656 Electronic spatial extent (au): = 1323.8953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0001 Z= 0.1107 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4593 YY= -66.6811 ZZ= -63.5016 XY= -0.0004 XZ= -2.2557 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.8004 ZZ= 1.3791 XY= -0.0004 XZ= -2.2557 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0414 YYY= -0.0008 ZZZ= -2.8483 XYY= 8.7963 XXY= 0.0019 XXZ= 1.6108 XZZ= -5.9707 YZZ= 0.0007 YYZ= -2.2170 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5959 YYYY= -446.1684 ZZZZ= -383.2524 XXXY= -0.0049 XXXZ= -18.3802 YYYX= -0.0004 YYYZ= 0.0005 ZZZX= 7.7507 ZZZY= -0.0001 XXYY= -234.1749 XXZZ= -209.6051 YYZZ= -135.8047 XXYZ= -0.0002 YYXZ= -4.0985 ZZXY= 0.0003 N-N= 6.768458469870D+02 E-N=-2.518884317643D+03 KE= 4.960157058551D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151832 29.025957 2 O -19.151825 29.025941 3 O -10.276270 15.888566 4 O -10.237961 15.886709 5 O -10.237778 15.895171 6 O -10.192150 15.895089 7 O -10.192122 15.885740 8 O -10.185308 15.874787 9 O -10.184465 15.888906 10 O -10.182584 15.882783 11 O -10.182402 15.889132 12 O -1.082104 2.272885 13 O -0.991823 2.735959 14 O -0.862665 1.369749 15 O -0.752327 1.585689 16 O -0.749562 1.504825 17 O -0.741189 1.508457 18 O -0.641601 1.710291 19 O -0.618454 1.580775 20 O -0.592196 1.505184 21 O -0.587813 1.481261 22 O -0.527917 1.019342 23 O -0.509604 1.090654 24 O -0.497711 1.537205 25 O -0.485229 1.473225 26 O -0.448407 1.148211 27 O -0.437908 1.530717 28 O -0.433275 1.390348 29 O -0.405292 1.380649 30 O -0.405033 1.341347 31 O -0.394983 1.177432 32 O -0.386069 1.201112 33 O -0.376010 1.489416 34 O -0.351899 1.595479 35 O -0.336003 2.229794 36 O -0.323667 1.654455 37 O -0.307125 1.458648 38 O -0.299906 1.564695 39 O -0.262180 2.082186 40 O -0.261295 1.599193 41 O -0.237752 1.749888 42 V 0.011996 1.420250 43 V 0.081314 0.928759 44 V 0.101549 1.056716 45 V 0.109068 0.991049 46 V 0.130823 1.876588 47 V 0.135934 1.152652 48 V 0.140698 1.548793 49 V 0.144972 1.064495 50 V 0.154708 1.195447 51 V 0.171902 1.351364 52 V 0.173291 1.565402 53 V 0.176112 1.276436 54 V 0.201998 1.728188 55 V 0.205307 1.205651 56 V 0.210627 1.598269 57 V 0.220351 1.667573 58 V 0.223710 1.689847 59 V 0.227603 1.186736 60 V 0.239893 1.565141 61 V 0.246785 1.894483 62 V 0.255179 1.660171 63 V 0.280561 1.671600 64 V 0.316979 2.497070 65 V 0.345323 1.894072 66 V 0.398503 2.188375 67 V 0.422316 2.113469 68 V 0.487701 1.683066 69 V 0.500275 1.875665 70 V 0.516299 1.797316 71 V 0.538518 1.936524 72 V 0.551984 2.648778 73 V 0.555064 2.022696 74 V 0.564239 2.299953 75 V 0.595801 2.315044 76 V 0.595928 2.436647 77 V 0.611224 2.341445 78 V 0.622507 2.206664 79 V 0.635279 2.521164 80 V 0.640657 2.283712 81 V 0.667140 2.359343 82 V 0.675184 2.460223 83 V 0.678684 2.701982 84 V 0.710905 2.371362 85 V 0.711457 2.257936 86 V 0.768221 2.208485 87 V 0.784708 2.153330 88 V 0.807901 2.692908 89 V 0.811003 2.247825 90 V 0.825115 2.396228 91 V 0.831581 2.609736 92 V 0.845336 2.782706 93 V 0.848323 2.794440 94 V 0.852583 2.491915 95 V 0.864622 2.688735 96 V 0.867546 2.607211 97 V 0.880252 2.586320 98 V 0.899073 2.533451 99 V 0.916084 2.689859 100 V 0.920780 2.403142 101 V 0.933918 2.519312 102 V 0.940921 2.863853 103 V 0.948601 2.797794 104 V 0.963683 2.539265 105 V 1.026976 2.599364 106 V 1.031925 2.801887 107 V 1.087923 2.312734 108 V 1.106476 2.873531 109 V 1.112297 3.113090 110 V 1.160240 2.385559 111 V 1.174696 2.557974 112 V 1.198142 2.562798 113 V 1.213521 2.288392 114 V 1.256104 2.482542 115 V 1.304564 2.609572 116 V 1.330238 2.550850 117 V 1.373280 2.937938 118 V 1.392118 2.867495 119 V 1.484953 2.626322 120 V 1.488921 2.678594 121 V 1.532393 2.725436 122 V 1.583464 2.743508 123 V 1.609043 2.758832 124 V 1.626392 2.899447 125 V 1.638784 2.834909 126 V 1.671314 2.897868 127 V 1.699230 2.985453 128 V 1.712286 3.008819 129 V 1.743386 2.988910 130 V 1.766124 3.037901 131 V 1.771421 3.107418 132 V 1.781099 3.047487 133 V 1.835568 3.349150 134 V 1.837167 3.057126 135 V 1.871205 3.324841 136 V 1.905870 3.274286 137 V 1.925485 3.386976 138 V 1.932711 3.290028 139 V 1.997025 3.531031 140 V 2.011082 3.870697 141 V 2.014902 3.693169 142 V 2.021848 3.390534 143 V 2.051463 3.636635 144 V 2.056871 3.503387 145 V 2.072692 3.515919 146 V 2.096625 3.527833 147 V 2.125092 3.542794 148 V 2.129664 3.630677 149 V 2.187482 3.452399 150 V 2.210563 3.741818 151 V 2.215944 3.873412 152 V 2.244157 3.803460 153 V 2.262931 3.676099 154 V 2.310518 3.760031 155 V 2.366536 3.767696 156 V 2.373238 3.814530 157 V 2.391366 3.785691 158 V 2.412145 3.733240 159 V 2.441106 4.009575 160 V 2.462961 3.893620 161 V 2.468445 3.931347 162 V 2.488324 3.944489 163 V 2.544608 3.988102 164 V 2.572710 4.036314 165 V 2.623622 4.312705 166 V 2.669877 4.162558 167 V 2.676437 4.200163 168 V 2.695368 4.183293 169 V 2.706807 4.236108 170 V 2.727045 4.238479 171 V 2.777136 4.474663 172 V 2.821219 4.339888 173 V 2.825596 4.374030 174 V 2.868974 4.648431 175 V 2.898717 4.626129 176 V 2.926918 4.663869 177 V 2.990652 4.591160 178 V 3.155599 5.126395 179 V 4.018314 10.852911 180 V 4.174557 10.154188 181 V 4.214188 10.610129 182 V 4.268098 10.215581 183 V 4.274174 10.388011 184 V 4.414621 10.638339 185 V 4.428036 10.558623 186 V 4.560206 10.555265 187 V 4.564643 10.636667 188 V 4.712760 11.132618 189 V 5.031487 12.107881 Total kinetic energy from orbitals= 4.960157058551D+02 1\1\GINC-CX1-132-1-11\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Mar- 2018\0\\# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity gfprint int egral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-1.662847519 9,0.2909767913,-0.0424251397\C,-0.4718461381,0.9172521279,0.6525014278 \C,-0.4715691583,-1.6740855281,0.6534151755\C,-1.6626862054,-1.0485950 68,-0.041973668\H,-2.4492212843,0.8967127902,-0.4851882236\H,-2.448882 5383,-1.6548275739,-0.484373834\C,-0.4415218675,0.3993318126,2.1174336 239\H,0.4458113714,0.7993374942,2.6186294544\H,-1.3131019828,0.7906544 397,2.6515069381\C,-0.4415150131,-1.1551415123,2.1180072569\H,0.445756 2777,-1.5546925431,2.6197145282\H,-1.3131804122,-1.546123318,2.6521906 485\H,-0.4945042824,-2.7676530061,0.6301351467\H,-0.4950519056,2.01079 77864,0.6284262803\C,0.7887976092,-1.1560604127,-0.0879092432\H,0.8083 02626,-1.5644099038,-1.1029888768\C,0.7886529438,0.3989805302,-0.08844 39712\H,0.8079447152,0.8067077671,-1.1037730745\C,2.5976296433,-0.3779 835463,1.1275409433\H,3.6762527287,-0.3779880161,0.9287564065\H,2.4257 760781,-0.3776357916,2.2165950536\O,2.0194632348,0.7667783096,0.535328 175\O,2.0196208199,-1.5232106592,0.5361569724\\Version=ES64L-G09RevD.0 1\State=1-A\HF=-500.5848802\RMSD=6.894e-09\RMSF=2.733e-05\Dipole=-0.55 04606,-0.0000848,0.0190321\Quadrupole=0.1653039,-1.3385729,1.173269,0. 0004917,1.6386652,0.0009819\PG=C01 [X(C9H12O2)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 2 hours 29 minutes 44.3 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 15:40:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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 Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6628475199,0.2909767913,-0.0424251397 C,0,-0.4718461381,0.9172521279,0.6525014278 C,0,-0.4715691583,-1.6740855281,0.6534151755 C,0,-1.6626862054,-1.048595068,-0.041973668 H,0,-2.4492212843,0.8967127902,-0.4851882236 H,0,-2.4488825383,-1.6548275739,-0.484373834 C,0,-0.4415218675,0.3993318126,2.1174336239 H,0,0.4458113714,0.7993374942,2.6186294544 H,0,-1.3131019828,0.7906544397,2.6515069381 C,0,-0.4415150131,-1.1551415123,2.1180072569 H,0,0.4457562777,-1.5546925431,2.6197145282 H,0,-1.3131804122,-1.546123318,2.6521906485 H,0,-0.4945042824,-2.7676530061,0.6301351467 H,0,-0.4950519056,2.0107977864,0.6284262803 C,0,0.7887976092,-1.1560604127,-0.0879092432 H,0,0.808302626,-1.5644099038,-1.1029888768 C,0,0.7886529438,0.3989805302,-0.0884439712 H,0,0.8079447152,0.8067077671,-1.1037730745 C,0,2.5976296433,-0.3779835463,1.1275409433 H,0,3.6762527287,-0.3779880161,0.9287564065 H,0,2.4257760781,-0.3776357916,2.2165950536 O,0,2.0194632348,0.7667783096,0.535328175 O,0,2.0196208199,-1.5232106592,0.5361569724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5541 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5513 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5513 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5545 calculate D2E/DX2 analytically ! ! R15 R(8,21) 2.3382 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(11,21) 2.3385 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.555 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.428 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.428 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1025 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4126 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4126 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4109 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6975 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8854 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.0631 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.7404 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.3606 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7484 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.8468 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.9172 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.0604 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.7414 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.3594 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7461 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.8528 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9165 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.41 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8859 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6978 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.0012 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.9815 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4881 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9415 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.4199 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9373 calculate D2E/DX2 analytically ! ! A25 A(7,8,21) 115.0683 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 109.4857 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 109.0065 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 108.9809 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 111.4152 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 110.9398 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 106.9415 calculate D2E/DX2 analytically ! ! A32 A(10,11,21) 115.0567 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 109.4603 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 109.5133 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 113.9279 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 111.8908 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 107.1021 calculate D2E/DX2 analytically ! ! A38 A(17,15,23) 104.9122 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 109.512 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 109.4515 calculate D2E/DX2 analytically ! ! A41 A(2,17,22) 113.9322 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 111.895 calculate D2E/DX2 analytically ! ! A43 A(15,17,22) 104.9115 calculate D2E/DX2 analytically ! ! A44 A(18,17,22) 107.1051 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 109.4095 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.0584 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.0582 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 110.4907 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 110.4882 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 108.3016 calculate D2E/DX2 analytically ! ! A51 A(8,21,11) 60.4446 calculate D2E/DX2 analytically ! ! A52 A(8,21,19) 107.5772 calculate D2E/DX2 analytically ! ! A53 A(11,21,19) 107.5837 calculate D2E/DX2 analytically ! ! A54 A(17,22,19) 109.097 calculate D2E/DX2 analytically ! ! A55 A(15,23,19) 109.099 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.4978 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.9666 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.3568 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3768 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.908 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0022 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.1072 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.1015 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0035 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.8991 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7189 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7869 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.1595 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.2226 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7283 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.7869 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.1689 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.3253 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8744 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 67.1312 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -173.0005 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.3356 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -176.6588 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,22) -56.7905 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2095 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -55.2038 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,22) 64.6644 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7701 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.3567 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.5005 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3728 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.9702 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.903 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.8033 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.9116 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.7037 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7427 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.149 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.2357 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.3092 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.799 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.1838 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -67.1287 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8783 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,23) 173.0034 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 176.6621 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.331 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,23) 56.7942 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 55.2065 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2134 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,23) -64.6614 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,21) -82.2325 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,21) 160.0891 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,21) 38.705 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) 0.0104 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 120.6647 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.3084 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -120.6419 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) 0.0124 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 119.0393 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.3299 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -119.0158 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) 0.0111 calculate D2E/DX2 analytically ! ! D65 D(7,8,21,11) -42.3563 calculate D2E/DX2 analytically ! ! D66 D(7,8,21,19) 58.2854 calculate D2E/DX2 analytically ! ! D67 D(3,10,11,21) 82.2206 calculate D2E/DX2 analytically ! ! D68 D(7,10,11,21) -38.7144 calculate D2E/DX2 analytically ! ! D69 D(12,10,11,21) -160.0989 calculate D2E/DX2 analytically ! ! D70 D(10,11,21,8) 42.3608 calculate D2E/DX2 analytically ! ! D71 D(10,11,21,19) -58.2699 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0015 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) -121.5471 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,22) 122.6639 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 121.5533 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0077 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,22) -115.7813 calculate D2E/DX2 analytically ! ! D78 D(23,15,17,2) -122.6628 calculate D2E/DX2 analytically ! ! D79 D(23,15,17,18) 115.7916 calculate D2E/DX2 analytically ! ! D80 D(23,15,17,22) 0.0026 calculate D2E/DX2 analytically ! ! D81 D(3,15,23,19) -108.2443 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,19) 130.5666 calculate D2E/DX2 analytically ! ! D83 D(17,15,23,19) 11.5134 calculate D2E/DX2 analytically ! ! D84 D(2,17,22,19) 108.2409 calculate D2E/DX2 analytically ! ! D85 D(15,17,22,19) -11.5172 calculate D2E/DX2 analytically ! ! D86 D(18,17,22,19) -130.5763 calculate D2E/DX2 analytically ! ! D87 D(20,19,21,8) 148.1288 calculate D2E/DX2 analytically ! ! D88 D(20,19,21,11) -148.1279 calculate D2E/DX2 analytically ! ! D89 D(22,19,21,8) 28.0453 calculate D2E/DX2 analytically ! ! D90 D(22,19,21,11) 91.7886 calculate D2E/DX2 analytically ! ! D91 D(23,19,21,8) -91.7895 calculate D2E/DX2 analytically ! ! D92 D(23,19,21,11) -28.0462 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,17) 137.796 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,17) -101.9099 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,17) 19.2324 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,15) -137.7946 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,15) 101.913 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,15) -19.2309 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662848 0.290977 -0.042425 2 6 0 -0.471846 0.917252 0.652501 3 6 0 -0.471569 -1.674086 0.653415 4 6 0 -1.662686 -1.048595 -0.041974 5 1 0 -2.449221 0.896713 -0.485188 6 1 0 -2.448883 -1.654828 -0.484374 7 6 0 -0.441522 0.399332 2.117434 8 1 0 0.445811 0.799337 2.618629 9 1 0 -1.313102 0.790654 2.651507 10 6 0 -0.441515 -1.155142 2.118007 11 1 0 0.445756 -1.554693 2.619715 12 1 0 -1.313180 -1.546123 2.652191 13 1 0 -0.494504 -2.767653 0.630135 14 1 0 -0.495052 2.010798 0.628426 15 6 0 0.788798 -1.156060 -0.087909 16 1 0 0.808303 -1.564410 -1.102989 17 6 0 0.788653 0.398981 -0.088444 18 1 0 0.807945 0.806708 -1.103773 19 6 0 2.597630 -0.377984 1.127541 20 1 0 3.676253 -0.377988 0.928756 21 1 0 2.425776 -0.377636 2.216595 22 8 0 2.019463 0.766778 0.535328 23 8 0 2.019621 -1.523211 0.536157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.401001 2.591338 0.000000 4 C 1.339572 2.401031 1.514452 0.000000 5 H 1.086894 2.281397 3.437518 2.144598 0.000000 6 H 2.144604 3.437550 2.281382 1.086895 2.551541 7 C 2.483620 1.554087 2.538368 2.872416 3.324438 8 H 3.433087 2.172938 3.289601 3.865155 4.245513 9 H 2.762113 2.172501 3.282604 3.280226 3.337794 10 C 2.872347 2.538394 1.554103 2.483572 3.875257 11 H 3.865190 3.289746 2.173033 3.433111 4.902112 12 H 3.279963 3.282502 2.172507 2.761921 4.135358 13 H 3.342541 3.685043 1.094056 2.184385 4.300284 14 H 2.184393 1.094057 3.685043 3.342557 2.510000 15 C 2.847200 2.536938 1.551269 2.454268 3.854410 16 H 3.267084 3.298359 2.176018 2.738175 4.129197 17 C 2.454310 1.551278 2.536950 2.847226 3.299844 18 H 2.738111 2.175910 3.298363 3.267045 3.316606 19 C 4.468556 3.365261 3.365213 4.468532 5.449445 20 H 5.467787 4.354387 4.354321 5.467751 6.414478 21 H 4.718798 3.538268 3.538209 4.718776 5.717447 22 O 3.757605 2.498598 3.489556 4.145731 4.585573 23 O 4.145673 3.489528 2.498508 3.757510 5.183602 6 7 8 9 10 6 H 0.000000 7 C 3.875367 0.000000 8 H 4.902123 1.094789 0.000000 9 H 4.135714 1.094541 1.759242 0.000000 10 C 3.324394 1.554473 2.204078 2.197819 0.000000 11 H 4.245507 2.204033 2.354030 2.931765 1.094807 12 H 3.337615 2.197851 2.931956 2.336778 1.094541 13 H 2.510001 3.499237 4.190671 4.173440 2.194713 14 H 4.300301 2.194728 2.512721 2.500162 3.499270 15 C 3.299777 2.965884 3.356572 3.963847 2.525814 16 H 3.316642 3.973596 4.423703 4.913545 3.479132 17 C 3.854416 2.525713 2.757911 3.475358 2.965980 18 H 4.129133 3.478979 3.739983 4.312914 3.973647 19 C 5.449393 3.289460 2.870497 4.356835 3.289589 20 H 6.414401 4.355829 3.831125 5.406224 4.355950 21 H 5.717407 2.972358 2.338195 3.941226 2.972473 22 O 5.183636 2.948648 2.611050 3.947756 3.500723 23 O 4.585447 3.500547 3.493966 4.575557 2.948714 11 12 13 14 15 11 H 0.000000 12 H 1.759257 0.000000 13 H 2.512725 2.500215 0.000000 14 H 4.190832 4.173325 4.778451 0.000000 15 C 2.758226 3.475429 2.181670 3.491475 0.000000 16 H 3.740328 4.313050 2.479681 4.180747 1.094311 17 C 3.356864 3.963863 3.491478 2.181686 1.555041 18 H 4.423997 4.913476 4.180773 2.479546 2.210159 19 C 2.870851 4.357011 3.939445 3.939552 2.314000 20 H 3.831459 5.406404 4.816107 4.816251 3.158544 21 H 2.338471 3.941434 4.093541 4.093670 2.931959 22 O 3.494345 4.575711 4.338344 2.806962 2.366489 23 O 2.611370 3.947871 2.806830 4.338353 1.428000 16 17 18 19 20 16 H 0.000000 17 C 2.210111 0.000000 18 H 2.371118 1.094307 0.000000 19 C 3.095894 2.314020 3.096002 0.000000 20 H 3.709545 3.158577 3.709700 1.096788 0.000000 21 H 3.878697 2.931981 3.878775 1.102530 1.795054 22 O 3.096035 1.428027 2.038633 1.412612 2.051884 23 O 2.038575 2.366480 3.096135 1.412577 2.051852 21 22 23 21 H 0.000000 22 O 2.073989 0.000000 23 O 2.073928 2.289989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 6 0 2.018387 -0.669808 -0.669811 2 6 0 0.797509 -1.295688 -0.028438 3 6 0 0.797522 1.295650 -0.028505 4 6 0 2.018376 0.669764 -0.669867 5 1 0 2.823641 -1.275799 -1.076849 6 1 0 2.823591 1.275742 -1.077004 7 6 0 0.701972 -0.777209 1.433492 8 1 0 -0.206874 -1.176927 1.894781 9 1 0 1.548826 -1.168426 2.006037 10 6 0 0.702138 0.777264 1.433484 11 1 0 -0.206567 1.177103 1.894988 12 1 0 1.549172 1.168352 2.005851 13 1 0 0.821612 2.389206 -0.051148 14 1 0 0.821626 -2.389245 -0.051046 15 6 0 -0.428608 0.777483 -0.825088 16 1 0 -0.402788 1.185450 -1.840181 17 6 0 -0.428638 -0.777558 -0.825035 18 1 0 -0.402698 -1.185668 -1.840062 19 6 0 -2.289928 0.000067 0.308804 20 1 0 -3.358616 0.000116 0.062130 21 1 0 -2.166797 0.000113 1.404437 22 8 0 -1.686080 -1.144983 -0.256617 23 8 0 -1.685983 1.145006 -0.256652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112964 1.1808908 1.0821166 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814198519806 -1.265753547140 -1.265758774254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.814198519806 -1.265753547140 -1.265758774254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.814198519806 -1.265753547140 -1.265758774254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814198519806 -1.265753547140 -1.265758774254 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.507073657789 -2.448495532889 -0.053739510989 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.507073657789 -2.448495532889 -0.053739510989 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.507073657789 -2.448495532889 -0.053739510989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.507073657789 -2.448495532889 -0.053739510989 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.507098069077 2.448423285543 -0.053867482837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.507098069077 2.448423285543 -0.053867482837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.507098069077 2.448423285543 -0.053867482837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.507098069077 2.448423285543 -0.053867482837 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814178667991 1.265670561899 -1.265865879964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.814178667991 1.265670561899 -1.265865879964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.814178667991 1.265670561899 -1.265865879964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814178667991 1.265670561899 -1.265865879964 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.335907487250 -2.410910175318 -2.034950629826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.335907487250 -2.410910175318 -2.034950629826 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.335814076476 2.410802608272 -2.035243278593 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.335814076476 2.410802608272 -2.035243278593 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.326535105368 -1.468712667883 2.708908141274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.326535105368 -1.468712667883 2.708908141274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.326535105368 -1.468712667883 2.708908141274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.326535105368 -1.468712667883 2.708908141274 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.390934993483 -2.224069264160 3.580616696331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.390934993483 -2.224069264160 3.580616696331 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.926857040094 -2.208005084636 3.790861061974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.926857040094 -2.208005084636 3.790861061974 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.326848331441 1.468816380291 2.708892935926 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.326848331441 1.468816380291 2.708892935926 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.326848331441 1.468816380291 2.708892935926 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.326848331441 1.468816380291 2.708892935926 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.390355282298 2.224403233688 3.581007692910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.390355282298 2.224403233688 3.581007692910 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.927510462788 2.207865039952 3.790508492855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.927510462788 2.207865039952 3.790508492855 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.552620801100 4.514944696944 -0.096656537492 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.552620801100 4.514944696944 -0.096656537492 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.552647405236 -4.515019275056 -0.096462583243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.552647405236 -4.515019275056 -0.096462583243 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.809952530597 1.469230562746 -1.559190784054 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.809952530597 1.469230562746 -1.559190784054 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.809952530597 1.469230562746 -1.559190784054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.809952530597 1.469230562746 -1.559190784054 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.761159515204 2.240176385682 -3.477437526711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.761159515204 2.240176385682 -3.477437526711 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.810009005087 -1.469371128987 -1.559090120960 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -0.810009005087 -1.469371128987 -1.559090120960 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -0.810009005087 -1.469371128987 -1.559090120960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.810009005087 -1.469371128987 -1.559090120960 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.760989001495 -2.240586928428 -3.477213655889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.760989001495 -2.240586928428 -3.477213655889 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.327336278237 0.000127278020 0.583554428562 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.327336278237 0.000127278020 0.583554428562 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.327336278237 0.000127278020 0.583554428562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.327336278237 0.000127278020 0.583554428562 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -6.346864971379 0.000219018265 0.117409055256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -6.346864971379 0.000219018265 0.117409055256 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.094652317826 0.000214041257 2.654000478507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.094652317826 0.000214041257 2.654000478507 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.186230210161 -2.163703984197 -0.484935804126 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.186230210161 -2.163703984197 -0.484935804126 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.186230210161 -2.163703984197 -0.484935804126 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.186230210161 -2.163703984197 -0.484935804126 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.186045841911 2.163748303440 -0.485001318662 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.186045841911 2.163748303440 -0.485001318662 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.186045841911 2.163748303440 -0.485001318662 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.186045841911 2.163748303440 -0.485001318662 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8458469870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.584880248 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-13 5.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23796 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18447 -10.18258 Alpha occ. eigenvalues -- -10.18240 -1.08210 -0.99182 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74956 -0.74119 -0.64160 -0.61845 -0.59220 Alpha occ. eigenvalues -- -0.58781 -0.52792 -0.50960 -0.49771 -0.48523 Alpha occ. eigenvalues -- -0.44841 -0.43791 -0.43328 -0.40529 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38607 -0.37601 -0.35190 -0.33600 Alpha occ. eigenvalues -- -0.32367 -0.30713 -0.29991 -0.26218 -0.26129 Alpha occ. eigenvalues -- -0.23775 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10155 0.10907 0.13082 Alpha virt. eigenvalues -- 0.13593 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17611 0.20200 0.20531 0.21063 Alpha virt. eigenvalues -- 0.22035 0.22371 0.22760 0.23989 0.24679 Alpha virt. eigenvalues -- 0.25518 0.28056 0.31698 0.34532 0.39850 Alpha virt. eigenvalues -- 0.42232 0.48770 0.50027 0.51630 0.53852 Alpha virt. eigenvalues -- 0.55198 0.55506 0.56424 0.59580 0.59593 Alpha virt. eigenvalues -- 0.61122 0.62251 0.63528 0.64066 0.66714 Alpha virt. eigenvalues -- 0.67518 0.67868 0.71091 0.71146 0.76822 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81100 0.82511 0.83158 Alpha virt. eigenvalues -- 0.84534 0.84832 0.85258 0.86462 0.86755 Alpha virt. eigenvalues -- 0.88025 0.89907 0.91608 0.92078 0.93392 Alpha virt. eigenvalues -- 0.94092 0.94860 0.96368 1.02698 1.03192 Alpha virt. eigenvalues -- 1.08792 1.10648 1.11230 1.16024 1.17470 Alpha virt. eigenvalues -- 1.19814 1.21352 1.25610 1.30456 1.33024 Alpha virt. eigenvalues -- 1.37328 1.39212 1.48495 1.48892 1.53239 Alpha virt. eigenvalues -- 1.58346 1.60904 1.62639 1.63878 1.67131 Alpha virt. eigenvalues -- 1.69923 1.71229 1.74339 1.76612 1.77142 Alpha virt. eigenvalues -- 1.78110 1.83557 1.83717 1.87120 1.90587 Alpha virt. eigenvalues -- 1.92549 1.93271 1.99702 2.01108 2.01490 Alpha virt. eigenvalues -- 2.02185 2.05146 2.05687 2.07269 2.09662 Alpha virt. eigenvalues -- 2.12509 2.12966 2.18748 2.21056 2.21594 Alpha virt. eigenvalues -- 2.24416 2.26293 2.31052 2.36654 2.37324 Alpha virt. eigenvalues -- 2.39137 2.41215 2.44111 2.46296 2.46845 Alpha virt. eigenvalues -- 2.48832 2.54461 2.57271 2.62362 2.66988 Alpha virt. eigenvalues -- 2.67644 2.69537 2.70681 2.72704 2.77714 Alpha virt. eigenvalues -- 2.82122 2.82560 2.86897 2.89872 2.92692 Alpha virt. eigenvalues -- 2.99065 3.15560 4.01831 4.17456 4.21419 Alpha virt. eigenvalues -- 4.26810 4.27417 4.41462 4.42804 4.56021 Alpha virt. eigenvalues -- 4.56464 4.71276 5.03149 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27627 -10.23796 -10.23778 1 1 C 1S 0.00003 0.00001 -0.00003 -0.00009 -0.00008 2 2S 0.00014 0.00003 -0.00009 -0.00022 -0.00022 3 2PX -0.00003 0.00000 0.00002 0.00007 0.00009 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00004 5 2PZ 0.00000 -0.00001 0.00002 -0.00002 -0.00011 6 3S -0.00111 0.00000 0.00015 0.00059 -0.00006 7 3PX 0.00064 -0.00001 -0.00033 -0.00023 -0.00018 8 3PY -0.00024 0.00017 0.00029 -0.00010 -0.00053 9 3PZ -0.00019 0.00004 0.00014 0.00008 0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 11 4YY 0.00004 0.00001 -0.00002 -0.00005 -0.00014 12 4ZZ 0.00007 0.00003 -0.00003 -0.00011 -0.00012 13 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 14 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 16 2 C 1S 0.00001 0.00000 0.00005 0.00134 0.00129 17 2S 0.00003 0.00003 0.00020 -0.00022 -0.00056 18 2PX -0.00005 -0.00003 0.00000 0.00008 -0.00023 19 2PY 0.00001 -0.00001 0.00004 -0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 21 3S 0.00049 -0.00009 -0.00126 0.00326 0.00682 22 3PX 0.00024 0.00018 0.00031 -0.00183 -0.00258 23 3PY 0.00018 -0.00006 -0.00080 0.00067 0.00225 24 3PZ -0.00008 -0.00024 -0.00064 -0.00045 -0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 -0.00015 26 4YY 0.00003 0.00001 0.00003 -0.00012 -0.00024 27 4ZZ 0.00002 0.00001 0.00004 -0.00023 -0.00025 28 4XY 0.00003 0.00002 0.00003 -0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 -0.00006 30 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 32 2S 0.00000 0.00004 0.00020 -0.00023 0.00056 33 2PX 0.00001 -0.00006 0.00000 0.00008 0.00023 34 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 0.00025 36 3S -0.00039 0.00031 -0.00126 0.00331 -0.00680 37 3PX -0.00003 0.00030 0.00031 -0.00185 0.00256 38 3PY 0.00017 -0.00010 0.00079 -0.00068 0.00224 39 3PZ -0.00013 -0.00022 -0.00064 -0.00045 0.00020 40 4XX -0.00002 0.00001 0.00002 -0.00023 0.00014 41 4YY -0.00001 0.00003 0.00003 -0.00012 0.00023 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 0.00025 43 4XY 0.00001 -0.00003 -0.00003 0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 46 4 C 1S -0.00001 0.00003 -0.00003 -0.00009 0.00008 47 2S -0.00007 0.00013 -0.00009 -0.00022 0.00022 48 2PX 0.00002 -0.00003 0.00002 0.00007 -0.00009 49 2PY -0.00002 -0.00001 0.00005 0.00002 0.00004 50 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 51 3S 0.00074 -0.00083 0.00015 0.00059 0.00006 52 3PX -0.00043 0.00047 -0.00033 -0.00023 0.00018 53 3PY -0.00029 0.00006 -0.00029 0.00011 -0.00053 54 3PZ 0.00016 -0.00012 0.00014 0.00008 -0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 56 4YY -0.00002 0.00004 -0.00002 -0.00005 0.00014 57 4ZZ -0.00002 0.00007 -0.00003 -0.00011 0.00012 58 4XY 0.00001 0.00001 0.00000 -0.00001 -0.00004 59 4XZ -0.00001 0.00001 -0.00002 0.00004 -0.00006 60 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00003 61 5 H 1S -0.00001 0.00002 0.00004 0.00001 -0.00001 62 2S -0.00018 0.00003 0.00018 0.00000 -0.00004 63 6 H 1S 0.00002 0.00000 0.00004 0.00001 0.00001 64 2S 0.00014 -0.00011 0.00018 0.00000 0.00004 65 7 C 1S 0.00000 -0.00002 -0.00005 -0.00010 -0.00017 66 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 67 2PX -0.00005 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0.01834 -0.05574 -0.06120 -0.19258 81 2S -0.13387 0.00989 0.00614 -0.05138 0.06497 82 9 H 1S -0.03535 0.05090 -0.19313 0.01043 -0.10037 83 2S 0.03599 0.13648 0.08448 0.12403 -0.00081 84 10 C 1S 0.01206 -0.04874 0.00197 0.01518 -0.02351 85 2S -0.16438 -0.20566 0.29173 0.00775 -0.03334 86 2PX -0.01583 0.04137 0.00367 0.03812 -0.00557 87 2PY 0.02010 0.09684 -0.07587 -0.02347 -0.17196 88 2PZ 0.10838 -0.11116 -0.02961 0.07903 0.11990 89 3S -0.58121 0.87252 -0.47335 -0.33775 -0.53751 90 3PX 0.14028 -0.12828 0.01609 -0.17193 -0.00817 91 3PY 0.22783 0.10096 0.10552 -0.08213 -0.35208 92 3PZ 0.03360 -0.60987 0.21742 0.13335 0.46675 93 4XX 0.10718 -0.29455 -0.20176 0.11728 -0.32078 94 4YY -0.07589 -0.13170 0.29167 0.02618 0.55319 95 4ZZ 0.06265 0.40456 -0.17666 -0.12073 -0.28041 96 4XY -0.02570 -0.01165 0.00466 -0.04781 0.02540 97 4XZ -0.18904 0.01341 -0.17811 0.07256 0.07676 98 4YZ 0.04338 -0.24987 -0.22819 0.09637 -0.22527 99 11 H 1S -0.06035 0.01834 0.05570 -0.06098 0.19257 100 2S 0.13388 0.01025 -0.00616 -0.05140 -0.06496 101 12 H 1S 0.03527 0.05088 0.19313 0.01045 0.10038 102 2S -0.03628 0.13626 -0.08442 0.12395 0.00081 103 13 H 1S -0.00587 0.02228 -0.05802 0.01601 0.03616 104 2S 0.29173 0.07455 0.19294 0.00475 0.45463 105 14 H 1S 0.00578 0.02229 0.05807 0.01601 -0.03613 106 2S -0.29189 0.07391 -0.19292 0.00450 -0.45460 107 15 C 1S -0.03028 0.04439 -0.03654 0.04845 0.01594 108 2S 0.06093 0.16488 -0.23169 0.09012 0.16050 109 2PX -0.15613 -0.01191 -0.02645 0.04919 -0.21521 110 2PY -0.02087 -0.10864 -0.14642 -0.11501 0.00759 111 2PZ 0.05164 -0.04771 -0.08651 -0.09515 0.00766 112 3S -0.09156 -1.11724 1.31189 -0.99221 -1.29432 113 3PX -0.20600 -0.14919 -0.54989 -0.02108 -0.34885 114 3PY 0.16206 -0.08527 -0.87294 -0.01448 0.33138 115 3PZ -0.05395 -0.57130 0.82830 -0.28790 -0.72416 116 4XX 0.06180 -0.24782 -0.15370 -0.42229 0.17316 117 4YY 0.19663 0.12610 0.52069 0.15773 -0.03073 118 4ZZ -0.32050 0.12871 -0.32518 0.31071 -0.15814 119 4XY -0.08836 -0.13425 0.35757 -0.10069 -0.19101 120 4XZ -0.00580 -0.16543 -0.10984 -0.09433 -0.18267 121 4YZ 0.41425 -0.17521 0.06054 -0.04531 -0.03877 122 16 H 1S 0.22171 -0.11338 0.21227 -0.08656 0.01138 123 2S -0.15611 -0.11434 0.25605 0.06433 -0.18643 124 17 C 1S 0.03019 0.04446 0.03654 0.04844 -0.01596 125 2S -0.06128 0.16484 0.23186 0.09024 -0.16038 126 2PX 0.15617 -0.01157 0.02645 0.04930 0.21522 127 2PY -0.02111 0.10856 -0.14636 0.11502 0.00758 128 2PZ -0.05151 -0.04777 0.08656 -0.09510 -0.00760 129 3S 0.09398 -1.11719 -1.31207 -0.99164 1.29449 130 3PX 0.20639 -0.14840 0.55003 -0.02073 0.34892 131 3PY 0.16188 0.08515 -0.87322 0.01446 0.33133 132 3PZ 0.05514 -0.57132 -0.82847 -0.28770 0.72399 133 4XX -0.06130 -0.24797 0.15363 -0.42240 -0.17307 134 4YY -0.19684 0.12564 -0.52069 0.15780 0.03067 135 4ZZ 0.32020 0.12945 0.32519 0.31071 0.15804 136 4XY -0.08872 0.13404 0.35759 0.10067 -0.19102 137 4XZ 0.00614 -0.16539 0.10987 -0.09427 0.18276 138 4YZ 0.41391 0.17600 0.06061 0.04527 -0.03875 139 18 H 1S -0.22149 -0.11390 -0.21230 -0.08654 -0.01139 140 2S 0.15633 -0.11411 -0.25616 0.06432 0.18632 141 19 C 1S -0.00001 0.01389 0.00001 0.02803 0.00000 142 2S -0.00001 0.01984 -0.00008 -0.11703 0.00000 143 2PX 0.00007 -0.07462 -0.00008 -0.15406 0.00002 144 2PY 0.17200 0.00020 -0.21003 0.00007 0.37475 145 2PZ -0.00008 0.08461 0.00007 0.13327 0.00000 146 3S 0.00053 -0.68521 -0.00035 -0.97505 -0.00003 147 3PX 0.00035 -0.37051 -0.00015 -0.27883 0.00003 148 3PY 0.08886 0.00015 -0.26099 0.00012 0.38047 149 3PZ -0.00023 0.20960 0.00010 0.32639 -0.00002 150 4XX -0.00005 0.09053 -0.00003 0.13788 0.00003 151 4YY -0.00013 0.03164 0.00007 -0.09841 -0.00004 152 4ZZ 0.00022 -0.15153 -0.00004 0.02008 0.00003 153 4XY -0.06911 -0.00005 -0.19490 0.00006 0.28543 154 4XZ -0.00024 0.20850 0.00011 0.24250 -0.00003 155 4YZ -0.24944 -0.00030 0.14969 -0.00009 -0.30031 156 20 H 1S 0.00006 -0.07014 0.00000 -0.05079 0.00001 157 2S 0.00000 0.00946 0.00000 0.10164 0.00001 158 21 H 1S -0.00013 0.12822 0.00004 0.03470 0.00000 159 2S 0.00011 -0.06809 0.00000 -0.00382 0.00001 160 22 O 1S -0.02049 -0.02194 0.01348 -0.02888 -0.03000 161 2S -0.20445 -0.35640 -0.04543 -0.35237 -0.26849 162 2PX -0.01419 -0.03428 -0.03795 0.01187 0.01585 163 2PY -0.00163 -0.01686 -0.02573 -0.02894 -0.00304 164 2PZ 0.01217 0.00151 0.00098 0.01686 0.01429 165 3S 0.62525 1.21828 0.22587 1.28750 0.74832 166 3PX 0.14194 0.28549 0.31872 0.10453 -0.12008 167 3PY 0.12798 0.36334 -0.01201 0.53183 0.36787 168 3PZ -0.09176 0.01681 -0.07711 -0.07964 -0.00924 169 4XX 0.20154 -0.02702 0.06510 -0.10467 -0.03352 170 4YY -0.09465 0.08102 -0.01384 0.09043 0.10405 171 4ZZ -0.21381 -0.17050 -0.01478 -0.09766 -0.16271 172 4XY -0.19424 0.02402 0.16841 0.05393 -0.12639 173 4XZ -0.20029 -0.04599 0.17758 -0.28308 -0.29548 174 4YZ -0.01592 -0.02888 -0.16301 -0.01998 0.14174 175 23 O 1S 0.02053 -0.02188 -0.01349 -0.02886 0.03000 176 2S 0.20513 -0.35597 0.04517 -0.35226 0.26847 177 2PX 0.01427 -0.03427 0.03796 0.01186 -0.01584 178 2PY -0.00168 0.01686 -0.02569 0.02894 -0.00302 179 2PZ -0.01217 0.00147 -0.00100 0.01684 -0.01430 180 3S -0.62756 1.21679 -0.22503 1.28709 -0.74825 181 3PX -0.14259 0.28520 -0.31870 0.10453 0.12011 182 3PY 0.12869 -0.36300 -0.01243 -0.53168 0.36784 183 3PZ 0.09180 0.01703 0.07720 -0.07960 0.00930 184 4XX -0.20152 -0.02740 -0.06519 -0.10464 0.03354 185 4YY 0.09445 0.08120 0.01403 0.09040 -0.10401 186 4ZZ 0.21421 -0.17004 0.01467 -0.09756 0.16261 187 4XY -0.19408 -0.02442 0.16836 -0.05395 -0.12636 188 4XZ 0.20032 -0.04554 -0.17758 -0.28299 0.29557 189 4YZ -0.01606 0.02884 -0.16304 0.02003 0.14167 171 172 173 174 175 V V V V V Eigenvalues -- 2.77714 2.82122 2.82560 2.86897 2.89872 1 1 C 1S -0.04947 0.01386 -0.00203 0.02404 0.00135 2 2S 0.07111 0.03604 -0.08360 0.15010 -0.15495 3 2PX 0.01670 0.03665 -0.01765 0.09146 -0.07641 4 2PY 0.48079 0.01562 -0.08904 0.09551 -0.47339 5 2PZ -0.00725 -0.02678 -0.00423 -0.07156 0.03208 6 3S 1.80042 -0.30506 0.34894 -2.65600 -1.31281 7 3PX -0.13425 0.16531 -0.40869 1.09487 -0.13068 8 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0.00000 -0.00009 0.00280 171 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00073 0.00000 0.00000 0.00000 177 2PX -0.00014 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00602 0.00000 -0.00003 -0.00032 181 3PX -0.00121 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02572 0.00000 -0.00009 0.00006 183 3PZ 0.00000 0.00000 0.00028 0.00000 0.00000 184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00050 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49704 177 2PX 0.00000 0.60701 178 2PY 0.00000 0.00000 0.66112 179 2PZ 0.00000 0.00000 0.00000 0.76257 180 3S 0.45748 0.00000 0.00000 0.00000 0.78384 181 3PX 0.00000 0.18552 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21358 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25779 0.00000 184 4XX -0.00060 0.00000 0.00000 0.00000 -0.00172 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01357 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23653 182 3PY 0.00000 0.27759 183 3PZ 0.00000 0.00000 0.35369 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00050 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68838 4 2PY 0.76738 5 2PZ 0.60145 6 3S 0.52874 7 3PX 0.24976 8 3PY 0.19744 9 3PZ 0.37922 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68123 18 2PX 0.68964 19 2PY 0.72282 20 2PZ 0.68572 21 3S 0.59378 22 3PX 0.22733 23 3PY 0.29306 24 3PZ 0.23823 25 4XX -0.00486 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68123 33 2PX 0.68965 34 2PY 0.72282 35 2PZ 0.68571 36 3S 0.59377 37 3PX 0.22732 38 3PY 0.29307 39 3PZ 0.23822 40 4XX -0.00486 41 4YY 0.01098 42 4ZZ -0.00443 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00588 46 4 C 1S 1.99207 47 2S 0.70482 48 2PX 0.68838 49 2PY 0.76738 50 2PZ 0.60145 51 3S 0.52873 52 3PX 0.24976 53 3PY 0.19744 54 3PZ 0.37922 55 4XX 0.00055 56 4YY 0.00282 57 4ZZ -0.01855 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00742 61 5 H 1S 0.53035 62 2S 0.33892 63 6 H 1S 0.53035 64 2S 0.33891 65 7 C 1S 1.99223 66 2S 0.68035 67 2PX 0.72683 68 2PY 0.68423 69 2PZ 0.68604 70 3S 0.59553 71 3PX 0.33937 72 3PY 0.27158 73 3PZ 0.27920 74 4XX 0.00595 75 4YY -0.00231 76 4ZZ -0.00199 77 4XY 0.00707 78 4XZ 0.00964 79 4YZ 0.00715 80 8 H 1S 0.53030 81 2S 0.31900 82 9 H 1S 0.53166 83 2S 0.32673 84 10 C 1S 1.99223 85 2S 0.68035 86 2PX 0.72683 87 2PY 0.68423 88 2PZ 0.68603 89 3S 0.59554 90 3PX 0.33936 91 3PY 0.27159 92 3PZ 0.27919 93 4XX 0.00594 94 4YY -0.00231 95 4ZZ -0.00199 96 4XY 0.00707 97 4XZ 0.00964 98 4YZ 0.00715 99 11 H 1S 0.53030 100 2S 0.31902 101 12 H 1S 0.53166 102 2S 0.32673 103 13 H 1S 0.53499 104 2S 0.33522 105 14 H 1S 0.53499 106 2S 0.33523 107 15 C 1S 1.99263 108 2S 0.69813 109 2PX 0.60440 110 2PY 0.70693 111 2PZ 0.71233 112 3S 0.48235 113 3PX 0.13467 114 3PY 0.23696 115 3PZ 0.25907 116 4XX 0.00561 117 4YY -0.00071 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 H 1S 0.53954 123 2S 0.31923 124 17 C 1S 1.99263 125 2S 0.69813 126 2PX 0.60439 127 2PY 0.70694 128 2PZ 0.71233 129 3S 0.48236 130 3PX 0.13467 131 3PY 0.23696 132 3PZ 0.25908 133 4XX 0.00561 134 4YY -0.00071 135 4ZZ 0.00762 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00796 139 18 H 1S 0.53955 140 2S 0.31923 141 19 C 1S 1.99196 142 2S 0.70809 143 2PX 0.72364 144 2PY 0.54075 145 2PZ 0.72437 146 3S 0.44545 147 3PX 0.23850 148 3PY 0.10394 149 3PZ 0.23892 150 4XX 0.01353 151 4YY 0.00484 152 4ZZ 0.01366 153 4XY 0.01893 154 4XZ 0.00673 155 4YZ 0.02049 156 20 H 1S 0.54162 157 2S 0.31450 158 21 H 1S 0.54356 159 2S 0.33685 160 22 O 1S 1.99233 161 2S 0.89298 162 2PX 0.89249 163 2PY 0.95956 164 2PZ 1.06553 165 3S 1.02004 166 3PX 0.48940 167 3PY 0.56359 168 3PZ 0.62271 169 4XX 0.00514 170 4YY -0.00268 171 4ZZ -0.00986 172 4XY 0.00756 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89297 177 2PX 0.89251 178 2PY 0.95958 179 2PZ 1.06553 180 3S 1.02002 181 3PX 0.48939 182 3PY 0.56360 183 3PZ 0.62269 184 4XX 0.00514 185 4YY -0.00268 186 4ZZ -0.00985 187 4XY 0.00756 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978358 0.345825 -0.051475 0.654515 0.366287 -0.047066 2 C 0.345825 5.070674 0.009570 -0.051465 -0.041993 0.005508 3 C -0.051475 0.009570 5.070653 0.345818 0.005508 -0.041994 4 C 0.654515 -0.051465 0.345818 4.978366 -0.047066 0.366286 5 H 0.366287 -0.041993 0.005508 -0.047066 0.592971 -0.006581 6 H -0.047066 0.005508 -0.041994 0.366286 -0.006581 0.592971 7 C -0.025726 0.345633 -0.039851 -0.033390 0.003485 -0.000176 8 H 0.005137 -0.033533 0.001503 0.000880 -0.000181 0.000019 9 H -0.004803 -0.030483 0.001615 0.002123 0.000494 -0.000003 10 C -0.033389 -0.039852 0.345639 -0.025729 -0.000176 0.003485 11 H 0.000881 0.001505 -0.033520 0.005137 0.000019 -0.000181 12 H 0.002124 0.001613 -0.030486 -0.004803 -0.000003 0.000494 13 H 0.006780 -0.000012 0.370081 -0.035315 -0.000131 -0.005887 14 H -0.035316 0.370081 -0.000012 0.006780 -0.005886 -0.000131 15 C -0.017395 -0.048233 0.347027 -0.033675 0.000008 0.002221 16 H 0.001583 0.003266 -0.063373 0.002427 0.000010 0.000333 17 C -0.033672 0.347017 -0.048232 -0.017393 0.002220 0.000008 18 H 0.002428 -0.063388 0.003265 0.001583 0.000333 0.000010 19 C -0.000127 0.001060 0.001061 -0.000127 0.000001 0.000001 20 H 0.000015 -0.000425 -0.000425 0.000015 0.000000 0.000000 21 H -0.000111 0.002687 0.002686 -0.000111 0.000000 0.000000 22 O 0.002471 -0.045117 -0.001097 0.000845 -0.000051 0.000003 23 O 0.000846 -0.001098 -0.045128 0.002472 0.000003 -0.000051 7 8 9 10 11 12 1 C -0.025726 0.005137 -0.004803 -0.033389 0.000881 0.002124 2 C 0.345633 -0.033533 -0.030483 -0.039852 0.001505 0.001613 3 C -0.039851 0.001503 0.001615 0.345639 -0.033520 -0.030486 4 C -0.033390 0.000880 0.002123 -0.025729 0.005137 -0.004803 5 H 0.003485 -0.000181 0.000494 -0.000176 0.000019 -0.000003 6 H -0.000176 0.000019 -0.000003 0.003485 -0.000181 0.000494 7 C 5.086315 0.362102 0.368595 0.357712 -0.032815 -0.030335 8 H 0.362102 0.587337 -0.035719 -0.032812 -0.010000 0.004163 9 H 0.368595 -0.035719 0.591209 -0.030339 0.004163 -0.010651 10 C 0.357712 -0.032812 -0.030339 5.086287 0.362098 0.368598 11 H -0.032815 -0.010000 0.004163 0.362098 0.587346 -0.035720 12 H -0.030335 0.004163 -0.010651 0.368598 -0.035720 0.591198 13 H 0.005163 -0.000134 -0.000145 -0.040572 -0.001202 -0.002392 14 H -0.040570 -0.001200 -0.002395 0.005162 -0.000134 -0.000145 15 C -0.024565 0.002525 0.000200 -0.025780 -0.009879 0.004508 16 H 0.000109 -0.000040 0.000008 0.006115 0.000254 -0.000159 17 C -0.025787 -0.009886 0.004509 -0.024561 0.002524 0.000200 18 H 0.006117 0.000255 -0.000159 0.000110 -0.000040 0.000008 19 C 0.000596 -0.000482 0.000016 0.000596 -0.000482 0.000016 20 H 0.000148 0.000120 -0.000002 0.000148 0.000119 -0.000002 21 H -0.001136 0.000188 0.000023 -0.001137 0.000190 0.000023 22 O -0.001623 0.009451 0.000156 0.000879 -0.000387 -0.000019 23 O 0.000880 -0.000388 -0.000019 -0.001615 0.009442 0.000156 13 14 15 16 17 18 1 C 0.006780 -0.035316 -0.017395 0.001583 -0.033672 0.002428 2 C -0.000012 0.370081 -0.048233 0.003266 0.347017 -0.063388 3 C 0.370081 -0.000012 0.347027 -0.063373 -0.048232 0.003265 4 C -0.035315 0.006780 -0.033675 0.002427 -0.017393 0.001583 5 H -0.000131 -0.005886 0.000008 0.000010 0.002220 0.000333 6 H -0.005887 -0.000131 0.002221 0.000333 0.000008 0.000010 7 C 0.005163 -0.040570 -0.024565 0.000109 -0.025787 0.006117 8 H -0.000134 -0.001200 0.002525 -0.000040 -0.009886 0.000255 9 H -0.000145 -0.002395 0.000200 0.000008 0.004509 -0.000159 10 C -0.040572 0.005162 -0.025780 0.006115 -0.024561 0.000110 11 H -0.001202 -0.000134 -0.009879 0.000254 0.002524 -0.000040 12 H -0.002392 -0.000145 0.004508 -0.000159 0.000200 0.000008 13 H 0.610133 0.000000 -0.036988 -0.004989 0.005515 -0.000168 14 H 0.000000 0.610135 0.005515 -0.000168 -0.036989 -0.004990 15 C -0.036988 0.005515 4.896012 0.375356 0.330853 -0.036449 16 H -0.004989 -0.000168 0.375356 0.614954 -0.036455 -0.006016 17 C 0.005515 -0.036989 0.330853 -0.036455 4.896032 0.375355 18 H -0.000168 -0.004990 -0.036449 -0.006016 0.375355 0.614958 19 C -0.000360 -0.000360 -0.057807 0.005703 -0.057802 0.005702 20 H -0.000002 -0.000002 0.002843 0.000245 0.002844 0.000244 21 H 0.000073 0.000073 0.001996 -0.000609 0.001993 -0.000609 22 O -0.000074 0.000841 -0.032061 0.002698 0.227105 -0.042473 23 O 0.000841 -0.000074 0.227106 -0.042480 -0.032060 0.002698 19 20 21 22 23 1 C -0.000127 0.000015 -0.000111 0.002471 0.000846 2 C 0.001060 -0.000425 0.002687 -0.045117 -0.001098 3 C 0.001061 -0.000425 0.002686 -0.001097 -0.045128 4 C -0.000127 0.000015 -0.000111 0.000845 0.002472 5 H 0.000001 0.000000 0.000000 -0.000051 0.000003 6 H 0.000001 0.000000 0.000000 0.000003 -0.000051 7 C 0.000596 0.000148 -0.001136 -0.001623 0.000880 8 H -0.000482 0.000120 0.000188 0.009451 -0.000388 9 H 0.000016 -0.000002 0.000023 0.000156 -0.000019 10 C 0.000596 0.000148 -0.001137 0.000879 -0.001615 11 H -0.000482 0.000119 0.000190 -0.000387 0.009442 12 H 0.000016 -0.000002 0.000023 -0.000019 0.000156 13 H -0.000360 -0.000002 0.000073 -0.000074 0.000841 14 H -0.000360 -0.000002 0.000073 0.000841 -0.000074 15 C -0.057807 0.002843 0.001996 -0.032061 0.227106 16 H 0.005703 0.000245 -0.000609 0.002698 -0.042480 17 C -0.057802 0.002844 0.001993 0.227105 -0.032060 18 H 0.005702 0.000244 -0.000609 -0.042473 0.002698 19 C 4.642226 0.373260 0.352758 0.264167 0.264174 20 H 0.373260 0.617428 -0.073348 -0.033549 -0.033553 21 H 0.352758 -0.073348 0.701655 -0.053433 -0.053440 22 O 0.264167 -0.033549 -0.053433 8.257466 -0.048528 23 O 0.264174 -0.033553 -0.053440 -0.048528 8.257472 Mulliken charges: 1 1 C -0.118170 2 C -0.148839 3 C -0.148834 4 C -0.118173 5 H 0.130730 6 H 0.130731 7 C -0.280880 8 H 0.150695 9 H 0.141607 10 C -0.280867 11 H 0.150683 12 H 0.141615 13 H 0.129788 14 H 0.129785 15 C 0.126662 16 H 0.141227 17 C 0.126661 18 H 0.141225 19 C 0.206211 20 H 0.143878 21 H 0.119589 22 O -0.507670 23 O -0.507656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012560 2 C -0.019053 3 C -0.019046 4 C 0.012558 7 C 0.011421 10 C 0.011430 15 C 0.267890 17 C 0.267887 19 C 0.469679 22 O -0.507670 23 O -0.507656 APT charges: 1 1 C -0.029070 2 C 0.045517 3 C 0.045521 4 C -0.029067 5 H 0.006844 6 H 0.006847 7 C 0.072393 8 H -0.023044 9 H -0.039046 10 C 0.072414 11 H -0.023060 12 H -0.039036 13 H -0.046260 14 H -0.046262 15 C 0.439892 16 H -0.066505 17 C 0.439876 18 H -0.066502 19 C 0.840556 20 H -0.075510 21 H -0.105471 22 O -0.690509 23 O -0.690517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022227 2 C -0.000745 3 C -0.000739 4 C -0.022220 7 C 0.010303 10 C 0.010318 15 C 0.373386 17 C 0.373374 19 C 0.659575 22 O -0.690509 23 O -0.690517 Electronic spatial extent (au): = 1323.8953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0001 Z= 0.1107 Tot= 1.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4593 YY= -66.6811 ZZ= -63.5016 XY= -0.0004 XZ= -2.2557 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4214 YY= -1.8004 ZZ= 1.3791 XY= -0.0004 XZ= -2.2557 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0414 YYY= -0.0008 ZZZ= -2.8483 XYY= 8.7963 XXY= 0.0019 XXZ= 1.6108 XZZ= -5.9706 YZZ= 0.0007 YYZ= -2.2170 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5959 YYYY= -446.1684 ZZZZ= -383.2523 XXXY= -0.0050 XXXZ= -18.3802 YYYX= -0.0004 YYYZ= 0.0005 ZZZX= 7.7507 ZZZY= -0.0001 XXYY= -234.1749 XXZZ= -209.6051 YYZZ= -135.8047 XXYZ= -0.0002 YYXZ= -4.0985 ZZXY= 0.0003 N-N= 6.768458469870D+02 E-N=-2.518884320919D+03 KE= 4.960157061259D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151832 29.025956 2 O -19.151825 29.025942 3 O -10.276270 15.888566 4 O -10.237961 15.886709 5 O -10.237778 15.895171 6 O -10.192150 15.895088 7 O -10.192122 15.885741 8 O -10.185308 15.874787 9 O -10.184466 15.888907 10 O -10.182584 15.882784 11 O -10.182402 15.889132 12 O -1.082104 2.272885 13 O -0.991823 2.735959 14 O -0.862665 1.369749 15 O -0.752327 1.585689 16 O -0.749562 1.504825 17 O -0.741189 1.508457 18 O -0.641601 1.710291 19 O -0.618454 1.580775 20 O -0.592196 1.505184 21 O -0.587813 1.481261 22 O -0.527917 1.019342 23 O -0.509604 1.090654 24 O -0.497711 1.537205 25 O -0.485229 1.473225 26 O -0.448407 1.148211 27 O -0.437908 1.530717 28 O -0.433275 1.390348 29 O -0.405292 1.380649 30 O -0.405033 1.341347 31 O -0.394983 1.177432 32 O -0.386070 1.201112 33 O -0.376010 1.489416 34 O -0.351899 1.595479 35 O -0.336003 2.229794 36 O -0.323667 1.654454 37 O -0.307125 1.458648 38 O -0.299906 1.564695 39 O -0.262180 2.082186 40 O -0.261295 1.599192 41 O -0.237752 1.749889 42 V 0.011996 1.420250 43 V 0.081314 0.928759 44 V 0.101549 1.056716 45 V 0.109068 0.991048 46 V 0.130823 1.876588 47 V 0.135934 1.152653 48 V 0.140698 1.548792 49 V 0.144972 1.064495 50 V 0.154708 1.195447 51 V 0.171902 1.351364 52 V 0.173291 1.565402 53 V 0.176112 1.276436 54 V 0.201998 1.728187 55 V 0.205307 1.205651 56 V 0.210627 1.598270 57 V 0.220351 1.667572 58 V 0.223710 1.689849 59 V 0.227603 1.186736 60 V 0.239893 1.565141 61 V 0.246785 1.894483 62 V 0.255179 1.660171 63 V 0.280561 1.671600 64 V 0.316979 2.497070 65 V 0.345323 1.894072 66 V 0.398503 2.188375 67 V 0.422316 2.113470 68 V 0.487701 1.683066 69 V 0.500275 1.875665 70 V 0.516299 1.797316 71 V 0.538518 1.936524 72 V 0.551984 2.648778 73 V 0.555064 2.022696 74 V 0.564239 2.299953 75 V 0.595801 2.315044 76 V 0.595928 2.436647 77 V 0.611224 2.341445 78 V 0.622507 2.206664 79 V 0.635279 2.521164 80 V 0.640657 2.283712 81 V 0.667140 2.359343 82 V 0.675184 2.460223 83 V 0.678684 2.701982 84 V 0.710905 2.371362 85 V 0.711457 2.257936 86 V 0.768221 2.208484 87 V 0.784708 2.153330 88 V 0.807900 2.692908 89 V 0.811003 2.247825 90 V 0.825115 2.396228 91 V 0.831581 2.609736 92 V 0.845336 2.782707 93 V 0.848323 2.794438 94 V 0.852583 2.491915 95 V 0.864622 2.688734 96 V 0.867546 2.607211 97 V 0.880252 2.586320 98 V 0.899073 2.533451 99 V 0.916084 2.689859 100 V 0.920780 2.403142 101 V 0.933918 2.519312 102 V 0.940921 2.863853 103 V 0.948601 2.797793 104 V 0.963683 2.539265 105 V 1.026976 2.599364 106 V 1.031925 2.801887 107 V 1.087923 2.312734 108 V 1.106476 2.873531 109 V 1.112297 3.113091 110 V 1.160240 2.385559 111 V 1.174696 2.557974 112 V 1.198142 2.562798 113 V 1.213521 2.288392 114 V 1.256104 2.482542 115 V 1.304564 2.609572 116 V 1.330238 2.550850 117 V 1.373280 2.937938 118 V 1.392118 2.867495 119 V 1.484953 2.626322 120 V 1.488921 2.678594 121 V 1.532393 2.725436 122 V 1.583464 2.743508 123 V 1.609043 2.758832 124 V 1.626392 2.899447 125 V 1.638784 2.834909 126 V 1.671314 2.897868 127 V 1.699230 2.985453 128 V 1.712286 3.008819 129 V 1.743386 2.988910 130 V 1.766124 3.037901 131 V 1.771421 3.107418 132 V 1.781099 3.047487 133 V 1.835568 3.349150 134 V 1.837167 3.057126 135 V 1.871205 3.324841 136 V 1.905870 3.274286 137 V 1.925485 3.386976 138 V 1.932711 3.290028 139 V 1.997025 3.531030 140 V 2.011082 3.870697 141 V 2.014902 3.693169 142 V 2.021848 3.390534 143 V 2.051463 3.636635 144 V 2.056871 3.503387 145 V 2.072692 3.515919 146 V 2.096625 3.527833 147 V 2.125092 3.542794 148 V 2.129664 3.630677 149 V 2.187482 3.452399 150 V 2.210563 3.741818 151 V 2.215944 3.873412 152 V 2.244157 3.803460 153 V 2.262930 3.676100 154 V 2.310518 3.760031 155 V 2.366536 3.767696 156 V 2.373238 3.814530 157 V 2.391366 3.785691 158 V 2.412145 3.733240 159 V 2.441106 4.009575 160 V 2.462961 3.893620 161 V 2.468445 3.931346 162 V 2.488324 3.944489 163 V 2.544608 3.988102 164 V 2.572710 4.036314 165 V 2.623622 4.312705 166 V 2.669877 4.162558 167 V 2.676437 4.200163 168 V 2.695368 4.183293 169 V 2.706807 4.236108 170 V 2.727045 4.238479 171 V 2.777136 4.474663 172 V 2.821219 4.339888 173 V 2.825596 4.374030 174 V 2.868974 4.648431 175 V 2.898717 4.626129 176 V 2.926918 4.663869 177 V 2.990652 4.591161 178 V 3.155599 5.126395 179 V 4.018314 10.852911 180 V 4.174557 10.154188 181 V 4.214188 10.610129 182 V 4.268098 10.215581 183 V 4.274174 10.388010 184 V 4.414621 10.638339 185 V 4.428036 10.558623 186 V 4.560206 10.555265 187 V 4.564643 10.636667 188 V 4.712759 11.132618 189 V 5.031487 12.107881 Total kinetic energy from orbitals= 4.960157061259D+02 Exact polarizability: 96.217 -0.001 87.405 -6.486 0.000 78.983 Approx polarizability: 131.478 -0.001 142.589 -10.737 0.000 114.201 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 --- -9.2785 -0.0009 -0.0008 -0.0004 3.2311 5.9052 Low frequencies --- 109.5622 160.6685 236.4491 Diagonal vibrational polarizability: 12.0518925 3.4784974 9.7333675 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), and normal coordinates: 1 2 3 A A A Frequencies -- 109.5598 160.6660 236.4486 Red. masses -- 5.2692 2.3077 4.1908 Frc consts -- 0.0373 0.0351 0.1380 IR Inten -- 0.0534 7.8308 4.4681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 8 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 9 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 10 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 11 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 12 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 13 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 17 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 19 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 20 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 21 1 0.00 -0.42 0.00 0.66 0.00 0.13 0.03 0.00 -0.11 22 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 23 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 4 5 6 A A A Frequencies -- 250.0703 349.9069 366.8917 Red. masses -- 1.8129 2.4555 4.5025 Frc consts -- 0.0668 0.1771 0.3571 IR Inten -- 0.0736 1.3577 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 0.09 0.00 0.13 0.03 0.17 0.01 2 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 3 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.01 -0.03 0.03 0.09 0.00 0.13 -0.03 0.17 -0.01 5 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 6 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 7 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 8 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 10 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 11 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 12 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 13 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 14 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 15 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 16 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 17 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 18 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 19 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 20 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 21 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 0.04 0.00 22 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 23 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 7 8 9 A A A Frequencies -- 397.3019 489.0906 584.3936 Red. masses -- 4.5436 4.1541 4.1205 Frc consts -- 0.4226 0.5855 0.8291 IR Inten -- 0.4121 1.9275 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 2 6 0.10 -0.04 0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 4 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 5 1 0.26 0.01 0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 6 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 7 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 8 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 9 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 10 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 11 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 12 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 13 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 14 1 0.02 -0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 0.12 15 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 16 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 17 6 0.09 0.09 0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 18 1 0.18 0.07 0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 19 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 20 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 22 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 23 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 10 11 12 A A A Frequencies -- 621.1001 638.8006 717.0632 Red. masses -- 3.7254 5.9220 1.5323 Frc consts -- 0.8467 1.4238 0.4642 IR Inten -- 0.3759 4.0563 37.2523 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 2 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 3 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 4 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 5 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.59 6 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.59 7 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 8 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 9 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 10 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 11 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 12 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 13 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 14 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 15 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 16 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 17 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 18 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 19 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 20 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 21 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 22 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 23 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 743.6708 793.4712 797.1942 Red. masses -- 9.8805 5.1428 3.9042 Frc consts -- 3.2195 1.9077 1.4619 IR Inten -- 0.2150 5.0994 0.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 -0.04 0.04 -0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 3 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 5 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 0.16 0.15 0.11 6 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 0.17 -0.15 0.11 7 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 8 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 10 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 11 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 -0.07 -0.02 0.05 12 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 13 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 0.20 0.20 -0.04 14 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 15 6 0.12 -0.17 0.00 0.02 0.20 -0.15 -0.03 0.11 -0.18 16 1 0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 17 6 0.12 0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 18 1 0.03 0.05 0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 19 6 -0.18 0.00 0.16 0.00 -0.05 0.00 -0.05 0.00 0.04 20 1 -0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 21 1 -0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 0.05 22 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 23 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 16 17 18 A A A Frequencies -- 832.6801 835.2137 870.1795 Red. masses -- 1.5249 2.6286 2.1890 Frc consts -- 0.6229 1.0804 0.9766 IR Inten -- 7.4494 4.5443 7.1279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 2 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.03 0.10 3 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.03 0.10 4 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 5 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 6 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 7 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 8 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.04 9 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 10 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 11 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.04 12 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 13 1 0.00 -0.05 0.07 0.03 -0.11 0.14 0.19 -0.02 0.38 14 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 15 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.05 16 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 17 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.05 18 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 20 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 22 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 23 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 952.2622 962.7794 964.1688 Red. masses -- 2.2725 2.4485 1.3994 Frc consts -- 1.2141 1.3372 0.7665 IR Inten -- 15.5380 0.2359 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 0.05 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 -0.21 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 6 1 0.35 -0.21 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 7 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 8 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 9 1 -0.04 0.00 0.17 -0.08 -0.07 0.04 -0.05 0.02 0.15 10 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 11 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 12 1 0.04 0.00 -0.17 -0.08 0.07 0.04 0.05 0.02 -0.15 13 1 -0.24 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.04 14 1 0.24 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.04 15 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 16 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 17 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 18 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 19 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 20 1 0.00 0.27 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 21 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 23 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.3143 999.4324 1025.0754 Red. masses -- 2.7149 4.8980 4.5521 Frc consts -- 1.5593 2.8825 2.8182 IR Inten -- 37.1252 16.3358 10.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 2 6 -0.05 0.08 0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 3 6 0.05 0.08 -0.04 -0.03 0.01 0.02 -0.04 0.25 -0.01 4 6 -0.06 -0.02 0.11 -0.01 0.01 -0.02 -0.09 -0.09 0.05 5 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 6 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 7 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 8 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 10 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 11 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 12 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 13 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 14 1 -0.20 0.08 0.12 -0.29 -0.02 -0.03 0.11 0.25 0.13 15 6 -0.09 -0.05 0.05 0.25 -0.10 -0.12 0.14 -0.08 0.11 16 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 17 6 0.09 -0.05 -0.05 0.25 0.10 -0.12 -0.14 -0.08 -0.11 18 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 19 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 20 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 21 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 22 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 23 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 25 26 27 A A A Frequencies -- 1029.7407 1052.1313 1066.4764 Red. masses -- 2.4715 2.1491 3.1857 Frc consts -- 1.5441 1.4017 2.1348 IR Inten -- 8.1820 1.1019 11.4474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.00 -0.04 0.03 0.04 0.02 0.02 2 6 0.08 -0.05 -0.07 0.01 0.05 -0.17 -0.10 0.00 -0.02 3 6 0.08 0.05 -0.07 -0.01 0.05 0.17 0.10 0.00 0.02 4 6 -0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 0.02 -0.02 5 1 0.06 0.20 -0.06 -0.10 -0.18 0.05 0.09 0.17 -0.11 6 1 0.06 -0.20 -0.06 0.10 -0.18 -0.05 -0.09 0.17 0.11 7 6 -0.01 0.18 0.06 -0.02 0.02 0.07 0.12 0.00 0.01 8 1 0.03 0.15 0.10 -0.02 0.11 0.14 -0.07 0.08 -0.30 9 1 0.01 0.36 0.14 0.01 0.12 0.09 -0.12 -0.06 0.33 10 6 -0.01 -0.18 0.06 0.02 0.02 -0.07 -0.12 0.00 -0.01 11 1 0.03 -0.15 0.10 0.02 0.11 -0.14 0.07 0.08 0.30 12 1 0.01 -0.36 0.14 -0.01 0.12 -0.09 0.12 -0.06 -0.33 13 1 0.05 0.04 0.00 -0.02 0.06 0.54 0.35 -0.01 0.01 14 1 0.05 -0.04 0.00 0.02 0.06 -0.54 -0.35 -0.01 -0.01 15 6 -0.05 -0.10 -0.01 -0.06 -0.05 -0.07 0.16 -0.04 -0.07 16 1 -0.12 -0.41 -0.13 -0.09 -0.17 -0.12 -0.02 -0.05 -0.06 17 6 -0.05 0.10 -0.01 0.06 -0.05 0.07 -0.16 -0.04 0.07 18 1 -0.12 0.41 -0.13 0.09 -0.17 0.12 0.02 -0.05 0.06 19 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 20 1 -0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.07 0.00 21 1 0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.11 0.00 22 8 0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 -0.04 -0.07 23 8 0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 -0.04 0.07 28 29 30 A A A Frequencies -- 1092.2875 1117.4349 1137.7800 Red. masses -- 2.8553 2.7847 2.1999 Frc consts -- 2.0071 2.0487 1.6779 IR Inten -- 24.0079 12.3835 131.7317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 -0.01 -0.01 2 6 0.06 -0.03 0.16 0.09 -0.01 0.01 -0.02 -0.01 0.01 3 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 -0.02 0.01 0.01 4 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 0.01 -0.01 5 1 0.18 0.17 0.06 -0.03 -0.08 0.01 -0.13 -0.27 0.07 6 1 0.18 -0.17 0.06 0.03 -0.08 -0.01 -0.13 0.27 0.07 7 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 -0.01 8 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 -0.01 0.06 0.06 9 1 0.02 0.11 0.08 0.10 0.12 -0.27 -0.02 -0.14 -0.06 10 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 0.02 -0.01 11 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 -0.01 -0.06 0.06 12 1 0.02 -0.11 0.08 -0.10 0.12 0.27 -0.02 0.14 -0.06 13 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 0.29 0.01 0.15 14 1 -0.26 -0.04 0.24 0.40 0.00 0.04 0.29 -0.01 0.15 15 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 -0.08 0.04 0.02 16 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 -0.02 -0.27 -0.11 17 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 -0.08 -0.04 0.02 18 1 0.00 0.18 -0.08 -0.13 0.22 0.04 -0.02 0.27 -0.11 19 6 -0.02 0.00 -0.01 0.00 0.09 0.00 -0.07 0.00 0.19 20 1 -0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 -0.24 21 1 0.10 0.00 -0.03 0.00 -0.11 0.00 -0.41 0.00 0.22 22 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 0.09 -0.04 -0.09 23 8 0.04 0.02 0.00 -0.07 -0.04 0.05 0.09 0.04 -0.09 31 32 33 A A A Frequencies -- 1154.9593 1169.3001 1190.9846 Red. masses -- 1.2890 1.0810 2.0014 Frc consts -- 1.0130 0.8708 1.6726 IR Inten -- 25.5841 8.2248 110.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 3 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 5 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 6 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 7 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 8 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.03 9 1 0.00 0.06 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 10 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 11 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.03 12 1 0.00 -0.06 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 13 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 14 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 15 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 16 1 0.04 0.23 0.11 0.06 0.23 0.10 -0.07 -0.18 -0.08 17 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 18 1 0.04 -0.23 0.11 0.06 -0.23 0.10 -0.07 0.18 -0.08 19 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 20 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.36 0.00 -0.62 21 1 -0.28 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 22 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 23 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.2116 1219.0835 1268.6145 Red. masses -- 1.2846 1.0613 1.1825 Frc consts -- 1.1048 0.9293 1.1213 IR Inten -- 3.2749 0.0095 0.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 0.01 2 6 0.01 0.02 0.07 0.00 0.00 0.00 0.04 -0.01 0.01 3 6 0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 4 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 5 1 0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 0.01 6 1 0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 0.02 -0.01 7 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 8 1 -0.02 0.40 0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 0.04 0.39 0.10 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 11 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 12 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 13 1 0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 -0.01 0.06 14 1 0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 15 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 16 1 0.06 0.05 0.02 -0.01 -0.07 -0.03 0.05 -0.15 -0.03 17 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.06 -0.05 0.02 0.01 -0.07 0.03 -0.05 -0.15 0.03 19 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 20 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 21 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1207 1303.3158 1326.0883 Red. masses -- 1.4868 1.6390 1.2619 Frc consts -- 1.4558 1.6403 1.3074 IR Inten -- 3.0232 0.6034 0.2760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 2 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 4 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 5 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 6 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 7 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 8 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.22 0.15 9 1 0.03 -0.30 -0.31 -0.03 0.09 0.05 0.00 -0.21 -0.11 10 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 11 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.22 -0.15 12 1 0.03 0.30 -0.31 0.03 0.09 -0.05 0.00 -0.21 0.11 13 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 14 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 15 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 16 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.10 17 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 18 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 22 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 23 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 40 41 42 A A A Frequencies -- 1338.0652 1348.1547 1372.6752 Red. masses -- 1.3027 1.3189 1.6608 Frc consts -- 1.3742 1.4124 1.8438 IR Inten -- 0.7038 0.0023 0.3767 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 2 6 0.05 0.01 0.01 0.04 -0.01 0.05 0.09 0.05 -0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 0.09 -0.05 -0.01 4 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 5 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 -0.03 -0.03 0.03 6 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 -0.03 0.03 0.03 7 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 -0.05 -0.02 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 0.19 0.19 9 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 0.08 0.06 10 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 0.05 -0.02 11 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 -0.19 0.19 12 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 -0.08 0.06 13 1 0.34 0.00 0.04 0.13 0.00 0.35 -0.48 -0.04 0.00 14 1 -0.34 0.00 -0.04 -0.13 0.00 -0.35 -0.48 0.04 0.00 15 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 0.12 0.00 16 1 -0.13 0.43 0.17 0.07 0.14 0.06 0.06 -0.34 -0.20 17 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 -0.12 0.00 18 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 0.06 0.34 -0.20 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.04 0.00 -0.02 0.00 0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 22 8 -0.02 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 23 8 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 43 44 45 A A A Frequencies -- 1379.6431 1394.5254 1397.2448 Red. masses -- 1.2492 1.4839 1.3176 Frc consts -- 1.4009 1.7002 1.5156 IR Inten -- 8.2767 0.2819 1.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 2 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 3 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 4 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 5 1 0.00 -0.02 0.00 -0.10 -0.25 0.05 -0.02 -0.02 0.00 6 1 0.00 0.02 0.00 0.10 -0.25 -0.05 -0.02 0.02 0.00 7 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 8 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 9 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 10 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 11 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 12 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 13 1 -0.02 0.03 -0.22 -0.12 0.00 0.19 0.08 0.01 0.43 14 1 -0.02 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 15 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 16 1 0.57 -0.06 -0.04 0.52 0.13 0.05 0.42 0.14 0.08 17 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 18 1 0.57 0.06 -0.04 -0.52 0.13 -0.05 0.42 -0.14 0.08 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 20 1 0.02 0.00 -0.03 0.00 0.21 0.00 0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.18 0.00 0.01 0.00 0.00 22 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 23 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5915 1457.5999 1523.1644 Red. masses -- 1.5005 1.2768 1.0745 Frc consts -- 1.7591 1.5983 1.4687 IR Inten -- 0.5805 9.2110 1.1288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 4 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.20 0.43 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 6 1 -0.20 0.43 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 7 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 8 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 9 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 10 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 11 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 12 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 13 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 14 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 16 1 0.34 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 17 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 18 1 -0.34 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9228 1590.0881 1688.4968 Red. masses -- 1.0979 1.0941 5.7191 Frc consts -- 1.5360 1.6298 9.6067 IR Inten -- 6.4747 4.8732 1.0685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 7 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 8 1 0.29 -0.26 0.31 0.05 -0.05 0.04 -0.04 0.01 -0.06 9 1 -0.32 -0.24 0.27 -0.05 -0.04 0.05 0.04 0.00 -0.05 10 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 11 1 0.29 0.26 0.31 0.05 0.05 0.04 -0.04 -0.01 -0.06 12 1 -0.32 0.24 0.27 -0.05 0.04 0.05 0.04 0.00 -0.05 13 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 14 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.03 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 19 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 20 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 21 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.4187 3066.6312 3070.3604 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6140 5.8774 6.0875 IR Inten -- 101.5391 16.3989 89.0106 Atom AN X Y Z X Y Z X Y Z 1 6 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 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 -0.03 0.04 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.40 0.16 -0.19 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.03 -0.01 0.02 10 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 -0.40 0.16 0.19 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.41 0.17 0.26 0.03 0.01 0.02 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.05 -0.11 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.05 -0.11 19 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 20 1 0.19 0.00 0.07 0.00 0.00 0.00 0.94 0.00 0.24 21 1 -0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 0.17 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3074.0677 3076.3187 3087.6073 Red. masses -- 1.0873 1.0626 1.0869 Frc consts -- 6.0536 5.9246 6.1049 IR Inten -- 1.6960 33.9250 74.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.01 -0.01 8 1 0.05 0.02 -0.03 -0.39 -0.16 0.18 -0.07 -0.03 0.04 9 1 -0.06 0.02 -0.04 0.39 -0.17 0.25 0.09 -0.04 0.06 10 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 11 1 -0.06 0.02 0.03 -0.39 0.16 0.18 -0.07 0.03 0.04 12 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 13 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 14 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.30 -0.01 15 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 16 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.23 0.57 17 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 18 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.23 0.57 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 0.00 -0.01 0.15 0.00 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3096.0144 3099.8322 3100.6107 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1330 6.2649 6.1612 IR Inten -- 81.5448 0.0656 5.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 6 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 7 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 8 1 0.07 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.05 0.05 9 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 10 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.07 0.03 0.04 -0.43 0.19 0.22 -0.10 0.04 0.05 12 1 0.05 0.02 0.03 -0.37 -0.17 -0.25 0.10 0.04 0.06 13 1 0.02 0.68 -0.01 0.00 -0.01 0.00 0.02 0.60 -0.01 14 1 -0.02 0.68 0.01 0.00 -0.02 0.00 0.02 -0.60 -0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 16 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.30 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 18 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 -0.30 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.2259 3183.0978 3205.3793 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3388 6.4810 6.6689 IR Inten -- 41.3553 8.3875 31.6040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 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 0.04 0.03 -0.02 -0.05 -0.04 0.02 5 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.19 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.37 -0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.37 0.17 0.25 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.302461528.288011667.78810 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00001 Z 0.01113 -0.00001 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.05667 0.05193 Rotational constants (GHZ): 2.01130 1.18089 1.08212 Zero-point vibrational energy 525848.5 (Joules/Mol) 125.68080 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.63 231.16 340.20 359.79 503.44 (Kelvin) 527.87 571.63 703.69 840.81 893.62 919.09 1031.69 1069.98 1141.63 1146.98 1198.04 1201.68 1251.99 1370.09 1385.22 1387.22 1420.52 1437.96 1474.85 1481.57 1513.78 1534.42 1571.56 1607.74 1637.01 1661.73 1682.36 1713.56 1738.34 1753.99 1825.25 1854.75 1875.18 1907.94 1925.17 1939.69 1974.97 1985.00 2006.41 2010.32 2029.52 2097.16 2191.49 2217.04 2287.78 2429.37 4293.91 4412.19 4417.56 4422.89 4426.13 4442.37 4454.47 4459.96 4461.08 4487.86 4579.76 4611.82 Zero-point correction= 0.200285 (Hartree/Particle) Thermal correction to Energy= 0.208329 Thermal correction to Enthalpy= 0.209273 Thermal correction to Gibbs Free Energy= 0.167568 Sum of electronic and zero-point Energies= -500.384595 Sum of electronic and thermal Energies= -500.376551 Sum of electronic and thermal Enthalpies= -500.375607 Sum of electronic and thermal Free Energies= -500.417312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.761 87.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.216 Vibrational 128.951 27.799 17.592 Vibration 1 0.606 1.942 3.277 Vibration 2 0.622 1.891 2.542 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.763 1.730 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.839610D-77 -77.075922 -177.473870 Total V=0 0.111850D+16 15.048635 34.650763 Vib (Bot) 0.210382D-90 -90.676991 -208.791487 Vib (Bot) 1 0.186958D+01 0.271744 0.625714 Vib (Bot) 2 0.125804D+01 0.099694 0.229555 Vib (Bot) 3 0.830608D+00 -0.080604 -0.185597 Vib (Bot) 4 0.780442D+00 -0.107660 -0.247895 Vib (Bot) 5 0.527314D+00 -0.277931 -0.639959 Vib (Bot) 6 0.497270D+00 -0.303408 -0.698622 Vib (Bot) 7 0.449501D+00 -0.347269 -0.799617 Vib (Bot) 8 0.339278D+00 -0.469445 -1.080937 Vib (Bot) 9 0.259604D+00 -0.585688 -1.348597 Vib (V=0) 0.280264D+02 1.447567 3.333146 Vib (V=0) 1 0.243529D+01 0.386550 0.890064 Vib (V=0) 2 0.185376D+01 0.268053 0.617215 Vib (V=0) 3 0.146949D+01 0.167167 0.384915 Vib (V=0) 4 0.142687D+01 0.154385 0.355484 Vib (V=0) 5 0.122668D+01 0.088730 0.204309 Vib (V=0) 6 0.120518D+01 0.081052 0.186628 Vib (V=0) 7 0.117235D+01 0.069056 0.159008 Vib (V=0) 8 0.110424D+01 0.043065 0.099160 Vib (V=0) 9 0.106338D+01 0.026688 0.061450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541363D+06 5.733489 13.201846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000202 -0.000028210 -0.000010059 2 6 0.000059329 0.000013752 -0.000002275 3 6 0.000057734 -0.000027537 -0.000006450 4 6 -0.000007692 0.000033575 -0.000013482 5 1 0.000008466 0.000001785 -0.000006715 6 1 0.000006082 -0.000000463 -0.000003511 7 6 -0.000043842 0.000008809 0.000015446 8 1 0.000018595 0.000000690 0.000017225 9 1 0.000002449 0.000002680 0.000003253 10 6 -0.000009227 0.000000397 0.000007627 11 1 0.000010594 -0.000004205 0.000006816 12 1 0.000002223 0.000000187 0.000000761 13 1 -0.000014357 -0.000002441 0.000019569 14 1 -0.000013051 0.000001132 0.000022917 15 6 0.000009589 0.000128280 -0.000026825 16 1 -0.000011350 -0.000011906 0.000003642 17 6 0.000001623 -0.000120051 -0.000027870 18 1 0.000005979 0.000004006 -0.000002185 19 6 -0.000042418 0.000007394 -0.000019253 20 1 -0.000003844 0.000002425 -0.000004089 21 1 -0.000005529 0.000004808 -0.000009512 22 8 -0.000022282 0.000003134 0.000018965 23 8 -0.000008868 -0.000018240 0.000016004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128280 RMS 0.000027331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070044 RMS 0.000010262 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 --- 0.00136 0.00152 0.00284 0.00866 0.01034 Eigenvalues --- 0.01344 0.01693 0.01751 0.02314 0.02387 Eigenvalues --- 0.02512 0.03083 0.03364 0.03536 0.03808 Eigenvalues --- 0.03862 0.04192 0.04298 0.04560 0.04784 Eigenvalues --- 0.05099 0.05140 0.05674 0.05697 0.06179 Eigenvalues --- 0.06250 0.06349 0.07306 0.08218 0.08228 Eigenvalues --- 0.09069 0.09555 0.10300 0.10809 0.11605 Eigenvalues --- 0.13350 0.14099 0.17287 0.18268 0.18680 Eigenvalues --- 0.19515 0.20122 0.21231 0.21757 0.23710 Eigenvalues --- 0.23763 0.27493 0.28291 0.28943 0.29509 Eigenvalues --- 0.29848 0.31315 0.33250 0.33664 0.33723 Eigenvalues --- 0.33882 0.33960 0.34008 0.34356 0.35278 Eigenvalues --- 0.35944 0.36038 0.52658 Angle between quadratic step and forces= 55.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016092 RMS(Int)= 0.00000002 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 2.86194 0.00000 0.00000 0.00006 0.00006 2.86200 R2 2.53142 -0.00003 0.00000 -0.00004 -0.00004 2.53139 R3 2.05393 0.00000 0.00000 0.00000 0.00000 2.05393 R4 2.93680 0.00002 0.00000 0.00007 0.00007 2.93687 R5 2.06747 0.00000 0.00000 0.00000 0.00000 2.06746 R6 2.93149 0.00000 0.00000 -0.00003 -0.00003 2.93146 R7 2.86190 0.00001 0.00000 0.00010 0.00010 2.86200 R8 2.93683 0.00002 0.00000 0.00004 0.00004 2.93687 R9 2.06747 0.00000 0.00000 0.00000 0.00000 2.06746 R10 2.93147 -0.00001 0.00000 -0.00002 -0.00002 2.93146 R11 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05393 R12 2.06885 0.00001 0.00000 0.00007 0.00007 2.06892 R13 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R14 2.93753 0.00001 0.00000 -0.00001 -0.00001 2.93752 R15 4.41855 -0.00001 0.00000 -0.00011 -0.00011 4.41844 R16 2.06888 0.00000 0.00000 0.00004 0.00004 2.06892 R17 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R18 4.41907 -0.00001 0.00000 -0.00063 -0.00063 4.41844 R19 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R20 2.93860 -0.00007 0.00000 -0.00038 -0.00038 2.93822 R21 2.69853 -0.00001 0.00000 0.00001 0.00001 2.69854 R22 2.06794 0.00000 0.00000 0.00001 0.00001 2.06795 R23 2.69858 -0.00002 0.00000 -0.00004 -0.00004 2.69854 R24 2.07263 0.00000 0.00000 0.00000 0.00000 2.07263 R25 2.08348 0.00000 0.00000 -0.00003 -0.00003 2.08345 R26 2.66945 -0.00002 0.00000 -0.00009 -0.00009 2.66936 R27 2.66938 -0.00001 0.00000 -0.00002 -0.00002 2.66936 A1 1.99685 0.00000 0.00000 -0.00002 -0.00002 1.99683 A2 2.12402 0.00000 0.00000 -0.00001 -0.00001 2.12401 A3 2.16221 0.00000 0.00000 0.00004 0.00004 2.16225 A4 1.88606 0.00001 0.00000 0.00001 0.00001 1.88607 A5 1.96769 0.00000 0.00000 0.00001 0.00001 1.96770 A6 1.85634 -0.00003 0.00000 -0.00023 -0.00023 1.85611 A7 1.93292 -0.00002 0.00000 -0.00019 -0.00019 1.93273 A8 1.89973 0.00002 0.00000 0.00021 0.00021 1.89995 A9 1.91842 0.00001 0.00000 0.00020 0.00020 1.91862 A10 1.88601 0.00001 0.00000 0.00006 0.00006 1.88607 A11 1.96771 0.00000 0.00000 -0.00001 -0.00001 1.96770 A12 1.85632 -0.00002 0.00000 -0.00021 -0.00021 1.85611 A13 1.93288 -0.00001 0.00000 -0.00015 -0.00016 1.93273 A14 1.89984 0.00001 0.00000 0.00011 0.00011 1.89995 A15 1.91841 0.00001 0.00000 0.00021 0.00021 1.91862 A16 1.99683 0.00000 0.00000 -0.00001 -0.00001 1.99683 A17 2.16222 0.00000 0.00000 0.00003 0.00003 2.16225 A18 2.12403 0.00000 0.00000 -0.00002 -0.00002 2.12401 A19 1.90243 0.00000 0.00000 0.00007 0.00007 1.90250 A20 1.90209 0.00001 0.00000 -0.00001 -0.00001 1.90208 A21 1.91093 -0.00001 0.00000 -0.00003 -0.00003 1.91089 A22 1.86648 0.00000 0.00000 -0.00002 -0.00002 1.86646 A23 1.94464 0.00000 0.00000 -0.00008 -0.00008 1.94456 A24 1.93622 0.00000 0.00000 0.00007 0.00007 1.93630 A25 2.00832 -0.00001 0.00000 -0.00024 -0.00024 2.00808 A26 1.91089 0.00000 0.00000 0.00001 0.00001 1.91089 A27 1.90252 -0.00001 0.00000 -0.00002 -0.00002 1.90250 A28 1.90208 0.00001 0.00000 0.00000 0.00000 1.90208 A29 1.94456 0.00000 0.00000 0.00000 0.00000 1.94456 A30 1.93627 0.00000 0.00000 0.00003 0.00003 1.93630 A31 1.86648 0.00000 0.00000 -0.00002 -0.00002 1.86646 A32 2.00812 -0.00001 0.00000 -0.00004 -0.00004 2.00808 A33 1.91044 -0.00001 0.00000 -0.00014 -0.00014 1.91030 A34 1.91137 0.00001 0.00000 0.00005 0.00005 1.91142 A35 1.98842 -0.00002 0.00000 -0.00016 -0.00016 1.98825 A36 1.95286 0.00001 0.00000 0.00016 0.00016 1.95302 A37 1.86928 0.00000 0.00000 0.00004 0.00004 1.86932 A38 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A39 1.91135 0.00001 0.00000 0.00008 0.00008 1.91142 A40 1.91029 0.00000 0.00000 0.00001 0.00001 1.91030 A41 1.98849 -0.00002 0.00000 -0.00024 -0.00024 1.98825 A42 1.95294 0.00000 0.00000 0.00009 0.00009 1.95302 A43 1.83105 0.00001 0.00000 0.00008 0.00008 1.83113 A44 1.86934 0.00000 0.00000 -0.00001 -0.00001 1.86932 A45 1.90956 -0.00001 0.00000 0.00003 0.00003 1.90958 A46 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90341 A47 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90341 A48 1.92843 0.00001 0.00000 -0.00005 -0.00005 1.92838 A49 1.92838 0.00001 0.00000 -0.00001 -0.00001 1.92838 A50 1.89022 0.00000 0.00000 0.00005 0.00005 1.89027 A51 1.05496 0.00001 0.00000 0.00006 0.00006 1.05502 A52 1.87758 0.00000 0.00000 0.00030 0.00030 1.87787 A53 1.87769 0.00000 0.00000 0.00018 0.00018 1.87787 A54 1.90410 -0.00001 0.00000 -0.00009 -0.00009 1.90401 A55 1.90414 -0.00001 0.00000 -0.00013 -0.00013 1.90401 D1 -1.00825 0.00000 0.00000 -0.00002 -0.00002 -1.00827 D2 3.13283 0.00001 0.00000 0.00022 0.00022 3.13305 D3 1.02916 0.00001 0.00000 0.00012 0.00012 1.02928 D4 2.11808 0.00000 0.00000 0.00032 0.00032 2.11840 D5 -0.02403 0.00001 0.00000 0.00055 0.00055 -0.02348 D6 -2.12770 0.00001 0.00000 0.00045 0.00045 -2.12724 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 3.12601 0.00000 0.00000 0.00028 0.00028 3.12629 D9 -3.12591 0.00000 0.00000 -0.00038 -0.00038 -3.12629 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 3.08747 0.00000 0.00000 0.00007 0.00007 3.08754 D12 -1.16446 0.00000 0.00000 0.00008 0.00008 -1.16438 D13 0.95621 0.00000 0.00000 0.00015 0.00015 0.95636 D14 -1.03253 -0.00001 0.00000 -0.00004 -0.00004 -1.03256 D15 0.99872 -0.00001 0.00000 -0.00002 -0.00002 0.99870 D16 3.11940 0.00000 0.00000 0.00004 0.00004 3.11944 D17 1.07838 0.00001 0.00000 0.00023 0.00023 1.07861 D18 3.10963 0.00001 0.00000 0.00024 0.00024 3.10988 D19 -1.05288 0.00002 0.00000 0.00031 0.00031 -1.05257 D20 -0.97519 -0.00001 0.00000 -0.00015 -0.00015 -0.97534 D21 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D22 -3.01943 -0.00002 0.00000 -0.00016 -0.00016 -3.01958 D23 1.05305 0.00000 0.00000 -0.00016 -0.00016 1.05290 D24 -3.08328 0.00000 0.00000 0.00001 0.00001 -3.08327 D25 -0.99118 -0.00001 0.00000 -0.00016 -0.00016 -0.99134 D26 -3.11034 0.00000 0.00000 -0.00014 -0.00014 -3.11048 D27 -0.96349 0.00000 0.00000 0.00003 0.00003 -0.96346 D28 1.12861 -0.00001 0.00000 -0.00014 -0.00014 1.12847 D29 1.00828 0.00000 0.00000 -0.00001 -0.00001 1.00827 D30 -2.11807 0.00000 0.00000 -0.00032 -0.00032 -2.11840 D31 -3.13287 -0.00001 0.00000 -0.00017 -0.00017 -3.13305 D32 0.02396 -0.00001 0.00000 -0.00048 -0.00048 0.02348 D33 -1.02922 0.00000 0.00000 -0.00005 -0.00005 -1.02928 D34 2.12761 -0.00001 0.00000 -0.00037 -0.00037 2.12724 D35 -0.95650 0.00001 0.00000 0.00014 0.00014 -0.95636 D36 -3.08769 0.00001 0.00000 0.00015 0.00015 -3.08754 D37 1.16420 0.00001 0.00000 0.00018 0.00018 1.16438 D38 -3.11965 0.00000 0.00000 0.00021 0.00021 -3.11944 D39 1.03235 0.00001 0.00000 0.00022 0.00022 1.03256 D40 -0.99895 0.00001 0.00000 0.00025 0.00025 -0.99870 D41 1.05259 -0.00001 0.00000 -0.00003 -0.00003 1.05257 D42 -1.07860 -0.00001 0.00000 -0.00002 -0.00002 -1.07861 D43 -3.10989 -0.00001 0.00000 0.00002 0.00002 -3.10988 D44 -1.17162 0.00000 0.00000 -0.00006 -0.00006 -1.17167 D45 0.97526 0.00001 0.00000 0.00009 0.00009 0.97534 D46 3.01948 0.00001 0.00000 0.00011 0.00011 3.01958 D47 3.08334 0.00000 0.00000 -0.00006 -0.00006 3.08327 D48 -1.05297 0.00000 0.00000 0.00008 0.00008 -1.05290 D49 0.99125 0.00001 0.00000 0.00010 0.00010 0.99134 D50 0.96353 0.00000 0.00000 -0.00007 -0.00007 0.96346 D51 3.11041 0.00000 0.00000 0.00007 0.00007 3.11048 D52 -1.12855 0.00001 0.00000 0.00009 0.00009 -1.12847 D53 -1.43523 0.00002 0.00000 0.00030 0.00030 -1.43493 D54 2.79408 0.00001 0.00000 0.00028 0.00028 2.79436 D55 0.67553 0.00000 0.00000 0.00025 0.00025 0.67578 D56 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D57 2.10600 -0.00001 0.00000 -0.00020 -0.00020 2.10580 D58 -2.09978 -0.00001 0.00000 -0.00021 -0.00021 -2.09998 D59 -2.10560 0.00001 0.00000 -0.00020 -0.00020 -2.10580 D60 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D61 2.07763 0.00000 0.00000 -0.00022 -0.00022 2.07740 D62 2.10015 0.00001 0.00000 -0.00017 -0.00017 2.09998 D63 -2.07722 0.00000 0.00000 -0.00019 -0.00019 -2.07741 D64 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D65 -0.73926 0.00000 0.00000 -0.00026 -0.00026 -0.73952 D66 1.01727 -0.00001 0.00000 -0.00019 -0.00019 1.01708 D67 1.43502 -0.00001 0.00000 -0.00009 -0.00009 1.43493 D68 -0.67569 0.00000 0.00000 -0.00009 -0.00009 -0.67578 D69 -2.79425 -0.00001 0.00000 -0.00011 -0.00011 -2.79436 D70 0.73934 0.00001 0.00000 0.00018 0.00018 0.73952 D71 -1.01700 0.00000 0.00000 -0.00008 -0.00008 -1.01708 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 -2.12140 -0.00001 0.00000 -0.00010 -0.00010 -2.12149 D74 2.14089 -0.00001 0.00000 -0.00017 -0.00017 2.14072 D75 2.12151 0.00000 0.00000 -0.00001 -0.00001 2.12149 D76 0.00013 -0.00001 0.00000 -0.00014 -0.00014 0.00000 D77 -2.02077 -0.00001 0.00000 -0.00021 -0.00021 -2.02097 D78 -2.14087 0.00001 0.00000 0.00015 0.00015 -2.14072 D79 2.02094 0.00001 0.00000 0.00003 0.00003 2.02097 D80 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D81 -1.88922 -0.00001 0.00000 0.00004 0.00004 -1.88918 D82 2.27882 0.00001 0.00000 0.00030 0.00030 2.27911 D83 0.20095 0.00000 0.00000 0.00006 0.00006 0.20101 D84 1.88916 0.00001 0.00000 0.00002 0.00002 1.88918 D85 -0.20101 0.00000 0.00000 0.00001 0.00001 -0.20101 D86 -2.27899 0.00000 0.00000 -0.00013 -0.00013 -2.27911 D87 2.58533 -0.00001 0.00000 -0.00009 -0.00009 2.58525 D88 -2.58532 0.00000 0.00000 0.00007 0.00007 -2.58525 D89 0.48948 0.00000 0.00000 -0.00006 -0.00006 0.48942 D90 1.60201 0.00001 0.00000 0.00010 0.00010 1.60212 D91 -1.60203 -0.00001 0.00000 -0.00009 -0.00009 -1.60212 D92 -0.48950 0.00000 0.00000 0.00007 0.00007 -0.48942 D93 2.40499 -0.00001 0.00000 0.00005 0.00005 2.40504 D94 -1.77866 -0.00001 0.00000 0.00004 0.00004 -1.77862 D95 0.33567 0.00000 0.00000 0.00004 0.00004 0.33570 D96 -2.40497 0.00001 0.00000 -0.00007 -0.00007 -2.40504 D97 1.77872 0.00002 0.00000 -0.00009 -0.00009 1.77862 D98 -0.33564 0.00000 0.00000 -0.00006 -0.00006 -0.33570 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-8.125420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3396 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5541 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5513 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5513 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0945 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5545 -DE/DX = 0.0 ! ! R15 R(8,21) 2.3382 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0948 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0945 -DE/DX = 0.0 ! ! R18 R(11,21) 2.3385 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0943 -DE/DX = 0.0 ! ! R20 R(15,17) 1.555 -DE/DX = -0.0001 ! ! R21 R(15,23) 1.428 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0943 -DE/DX = 0.0 ! ! R23 R(17,22) 1.428 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1025 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4126 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4126 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4109 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6975 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8854 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0631 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.7404 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3606 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7484 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.8468 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9172 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0604 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.7414 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.3594 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7461 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.8528 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9165 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.41 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8859 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6978 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0012 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.9815 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4881 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9415 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.4199 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9373 -DE/DX = 0.0 ! ! A25 A(7,8,21) 115.0683 -DE/DX = 0.0 ! ! A26 A(3,10,7) 109.4857 -DE/DX = 0.0 ! ! A27 A(3,10,11) 109.0065 -DE/DX = 0.0 ! ! A28 A(3,10,12) 108.9809 -DE/DX = 0.0 ! ! A29 A(7,10,11) 111.4152 -DE/DX = 0.0 ! ! A30 A(7,10,12) 110.9398 -DE/DX = 0.0 ! ! A31 A(11,10,12) 106.9415 -DE/DX = 0.0 ! ! A32 A(10,11,21) 115.0567 -DE/DX = 0.0 ! ! A33 A(3,15,16) 109.4603 -DE/DX = 0.0 ! ! A34 A(3,15,17) 109.5133 -DE/DX = 0.0 ! ! A35 A(3,15,23) 113.9279 -DE/DX = 0.0 ! ! A36 A(16,15,17) 111.8908 -DE/DX = 0.0 ! ! A37 A(16,15,23) 107.1021 -DE/DX = 0.0 ! ! A38 A(17,15,23) 104.9122 -DE/DX = 0.0 ! ! A39 A(2,17,15) 109.512 -DE/DX = 0.0 ! ! A40 A(2,17,18) 109.4515 -DE/DX = 0.0 ! ! A41 A(2,17,22) 113.9322 -DE/DX = 0.0 ! ! A42 A(15,17,18) 111.895 -DE/DX = 0.0 ! ! A43 A(15,17,22) 104.9115 -DE/DX = 0.0 ! ! A44 A(18,17,22) 107.1051 -DE/DX = 0.0 ! ! A45 A(20,19,21) 109.4095 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.0584 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.0582 -DE/DX = 0.0 ! ! A48 A(21,19,22) 110.4907 -DE/DX = 0.0 ! ! A49 A(21,19,23) 110.4882 -DE/DX = 0.0 ! ! A50 A(22,19,23) 108.3016 -DE/DX = 0.0 ! ! A51 A(8,21,11) 60.4446 -DE/DX = 0.0 ! ! A52 A(8,21,19) 107.5772 -DE/DX = 0.0 ! ! A53 A(11,21,19) 107.5837 -DE/DX = 0.0 ! ! A54 A(17,22,19) 109.097 -DE/DX = 0.0 ! ! A55 A(15,23,19) 109.099 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7686 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.4978 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9666 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3568 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3768 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.908 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0022 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1072 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1015 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.8991 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7189 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7869 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.1595 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.2226 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7283 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.7869 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1689 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3253 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8744 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.1312 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -173.0005 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.3356 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.6588 -DE/DX = 0.0 ! ! D25 D(7,2,17,22) -56.7905 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2095 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.2038 -DE/DX = 0.0 ! ! D28 D(14,2,17,22) 64.6644 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7701 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3567 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.5005 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3728 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9702 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.903 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.8033 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.9116 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.7037 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7427 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.149 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.2357 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3092 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.799 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1838 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.1287 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8783 -DE/DX = 0.0 ! ! D46 D(4,3,15,23) 173.0034 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.6621 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.331 -DE/DX = 0.0 ! ! D49 D(10,3,15,23) 56.7942 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.2065 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2134 -DE/DX = 0.0 ! ! D52 D(13,3,15,23) -64.6614 -DE/DX = 0.0 ! ! D53 D(2,7,8,21) -82.2325 -DE/DX = 0.0 ! ! D54 D(9,7,8,21) 160.0891 -DE/DX = 0.0 ! ! D55 D(10,7,8,21) 38.705 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) 0.0104 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 120.6647 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -120.3084 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -120.6419 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) 0.0124 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 119.0393 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 120.3299 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -119.0158 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) 0.0111 -DE/DX = 0.0 ! ! D65 D(7,8,21,11) -42.3563 -DE/DX = 0.0 ! ! D66 D(7,8,21,19) 58.2854 -DE/DX = 0.0 ! ! D67 D(3,10,11,21) 82.2206 -DE/DX = 0.0 ! ! D68 D(7,10,11,21) -38.7144 -DE/DX = 0.0 ! ! D69 D(12,10,11,21) -160.0989 -DE/DX = 0.0 ! ! D70 D(10,11,21,8) 42.3608 -DE/DX = 0.0 ! ! D71 D(10,11,21,19) -58.2699 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) -0.0015 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) -121.5471 -DE/DX = 0.0 ! ! D74 D(3,15,17,22) 122.6639 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 121.5533 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0077 -DE/DX = 0.0 ! ! D77 D(16,15,17,22) -115.7813 -DE/DX = 0.0 ! ! D78 D(23,15,17,2) -122.6628 -DE/DX = 0.0 ! ! D79 D(23,15,17,18) 115.7916 -DE/DX = 0.0 ! ! D80 D(23,15,17,22) 0.0026 -DE/DX = 0.0 ! ! D81 D(3,15,23,19) -108.2443 -DE/DX = 0.0 ! ! D82 D(16,15,23,19) 130.5666 -DE/DX = 0.0 ! ! D83 D(17,15,23,19) 11.5134 -DE/DX = 0.0 ! ! D84 D(2,17,22,19) 108.2409 -DE/DX = 0.0 ! ! D85 D(15,17,22,19) -11.5172 -DE/DX = 0.0 ! ! D86 D(18,17,22,19) -130.5763 -DE/DX = 0.0 ! ! D87 D(20,19,21,8) 148.1288 -DE/DX = 0.0 ! ! D88 D(20,19,21,11) -148.1279 -DE/DX = 0.0 ! ! D89 D(22,19,21,8) 28.0453 -DE/DX = 0.0 ! ! D90 D(22,19,21,11) 91.7886 -DE/DX = 0.0 ! ! D91 D(23,19,21,8) -91.7895 -DE/DX = 0.0 ! ! D92 D(23,19,21,11) -28.0462 -DE/DX = 0.0 ! ! D93 D(20,19,22,17) 137.796 -DE/DX = 0.0 ! ! D94 D(21,19,22,17) -101.9099 -DE/DX = 0.0 ! ! D95 D(23,19,22,17) 19.2324 -DE/DX = 0.0 ! ! D96 D(20,19,23,15) -137.7946 -DE/DX = 0.0 ! ! D97 D(21,19,23,15) 101.913 -DE/DX = 0.0 ! ! 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87,0.00001824,-0.00001600\\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 1 hours 9 minutes 43.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 8 15:49:28 2018.