Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9872. 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: EM64W-G09RevD.01 13-Apr-2013 18-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -0.46096 -1.98048 0.59359 C -0.678 -1.24058 -0.70973 C -1.43521 0.05264 -0.41858 C -0.80146 0.84555 0.66439 C 0.41979 0.16601 1.23569 C 0.11869 -1.25806 1.5656 H -3.08617 1.30798 -0.90399 H -0.75149 -3.01789 0.66176 H -1.11565 -1.85313 -1.52324 C -2.53533 0.39528 -1.08963 C -1.22377 2.03984 1.0874 H 0.8797 0.73101 2.06581 H 0.3729 -1.62796 2.55137 H -0.73639 2.60394 1.86882 S 1.60183 0.08302 -0.2235 O 1.71505 1.43489 -0.7527 O 0.62914 -0.89672 -1.21887 H -2.08004 2.55044 0.67018 H -2.96273 -0.20315 -1.88199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5266 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,17) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,11) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,15) 1.8797 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0821 estimate D2E/DX2 ! ! R16 R(10,19) 1.081 estimate D2E/DX2 ! ! R17 R(11,14) 1.08 estimate D2E/DX2 ! ! R18 R(11,18) 1.0807 estimate D2E/DX2 ! ! R19 R(15,16) 1.4562 estimate D2E/DX2 ! ! R20 R(15,17) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9646 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0347 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.9839 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7143 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.724 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.8579 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3487 estimate D2E/DX2 ! ! A8 A(3,2,17) 108.3276 estimate D2E/DX2 ! ! A9 A(9,2,17) 103.3077 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3273 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0676 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6046 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3959 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0145 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5754 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.4819 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0155 estimate D2E/DX2 ! ! A18 A(4,5,15) 103.5789 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9521 estimate D2E/DX2 ! ! A20 A(6,5,15) 104.8526 estimate D2E/DX2 ! ! A21 A(12,5,15) 110.1318 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1332 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2011 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.665 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.3936 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.5609 estimate D2E/DX2 ! ! A27 A(7,10,19) 113.0421 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.611 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.419 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.9617 estimate D2E/DX2 ! ! A31 A(5,15,16) 106.8591 estimate D2E/DX2 ! ! A32 A(5,15,17) 96.8929 estimate D2E/DX2 ! ! A33 A(16,15,17) 111.4886 estimate D2E/DX2 ! ! A34 A(2,17,15) 116.6224 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1333 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 177.4306 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 63.5823 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 128.2653 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.1708 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -115.0191 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.9064 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.3763 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -179.6049 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.1124 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 51.1128 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -129.1367 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -179.2436 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 0.5069 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -64.6575 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 115.093 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -59.5231 estimate D2E/DX2 ! ! D18 D(3,2,17,15) 57.4484 estimate D2E/DX2 ! ! D19 D(9,2,17,15) 179.0935 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -1.2812 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 177.3727 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 178.9788 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -2.3673 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -179.7359 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -0.4574 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -0.0197 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 179.2587 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -49.0301 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -178.0448 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 62.7917 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 132.2782 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 3.2635 estimate D2E/DX2 ! ! D33 D(11,4,5,15) -115.9001 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -179.0974 estimate D2E/DX2 ! ! D35 D(3,4,11,18) -0.2199 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -0.5743 estimate D2E/DX2 ! ! D37 D(5,4,11,18) 178.3032 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.4873 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -129.2495 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 178.9951 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -0.7416 estimate D2E/DX2 ! ! D42 D(15,5,6,1) -60.5116 estimate D2E/DX2 ! ! D43 D(15,5,6,13) 119.7517 estimate D2E/DX2 ! ! D44 D(4,5,15,16) 52.9458 estimate D2E/DX2 ! ! D45 D(4,5,15,17) -62.027 estimate D2E/DX2 ! ! D46 D(6,5,15,16) 168.8247 estimate D2E/DX2 ! ! D47 D(6,5,15,17) 53.8519 estimate D2E/DX2 ! ! D48 D(12,5,15,16) -68.1814 estimate D2E/DX2 ! ! D49 D(12,5,15,17) 176.8458 estimate D2E/DX2 ! ! D50 D(5,15,17,2) 3.3186 estimate D2E/DX2 ! ! D51 D(16,15,17,2) -107.8765 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460960 -1.980477 0.593588 2 6 0 -0.678002 -1.240575 -0.709728 3 6 0 -1.435209 0.052644 -0.418576 4 6 0 -0.801458 0.845551 0.664387 5 6 0 0.419786 0.166012 1.235685 6 6 0 0.118694 -1.258063 1.565599 7 1 0 -3.086165 1.307975 -0.903993 8 1 0 -0.751487 -3.017890 0.661762 9 1 0 -1.115645 -1.853129 -1.523244 10 6 0 -2.535331 0.395277 -1.089633 11 6 0 -1.223774 2.039840 1.087395 12 1 0 0.879703 0.731008 2.065812 13 1 0 0.372897 -1.627962 2.551371 14 1 0 -0.736385 2.603939 1.868823 15 16 0 1.601834 0.083023 -0.223500 16 8 0 1.715054 1.434894 -0.752697 17 8 0 0.629137 -0.896724 -1.218868 18 1 0 -2.080043 2.550435 0.670178 19 1 0 -2.962731 -0.203152 -1.881985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 2.471279 1.526613 0.000000 4 C 2.847347 2.501071 1.484301 0.000000 5 C 2.407367 2.639746 2.488059 1.509832 0.000000 6 C 1.342641 2.410839 2.840690 2.466588 1.492478 7 H 4.466359 3.511708 2.130057 2.809544 4.263097 8 H 1.079481 2.246160 3.326077 3.863765 3.440712 9 H 2.219416 1.108405 2.225844 3.488168 3.747822 10 C 3.574976 2.503999 1.333410 2.507120 3.767278 11 C 4.121733 3.780032 2.502319 1.335520 2.496900 12 H 3.364071 3.743956 3.462828 2.191669 1.104470 13 H 2.156965 3.448075 3.861900 3.325370 2.225213 14 H 4.766440 4.629538 3.497092 2.132329 2.771477 15 S 3.029981 2.680668 3.043453 2.673126 1.879720 16 O 4.267585 3.589805 3.456358 2.947590 2.690993 17 O 2.376516 1.444323 2.409002 2.937477 2.682921 18 H 4.812116 4.271021 2.800028 2.131066 3.500631 19 H 3.942867 2.769552 2.130803 3.500698 4.614929 6 7 8 9 10 6 C 0.000000 7 H 4.791091 0.000000 8 H 2.161279 5.159013 0.000000 9 H 3.379149 3.776109 2.502705 0.000000 10 C 4.102151 1.082080 4.230744 2.694226 0.000000 11 C 3.592640 2.823075 5.097534 4.688532 3.027246 12 H 2.187636 4.988060 4.322774 4.851855 4.661760 13 H 1.083139 5.703015 2.601300 4.343840 5.080177 14 H 3.967136 3.858691 5.749973 5.613859 4.106928 15 S 2.683112 4.892945 3.992176 3.580881 4.238375 16 O 3.895495 4.805279 5.283162 4.406551 4.388633 17 O 2.853835 4.331664 3.153131 2.012864 3.420501 18 H 4.487859 2.243658 5.724629 5.013236 2.819384 19 H 4.742768 1.804220 4.391241 2.502568 1.081023 11 12 13 14 15 11 C 0.000000 12 H 2.663636 0.000000 13 H 4.259737 2.461170 0.000000 14 H 1.079993 2.481616 4.427795 0.000000 15 S 3.678538 2.486425 3.483915 4.024935 0.000000 16 O 3.519745 3.022790 4.700993 3.774730 1.456167 17 O 4.168397 3.674428 3.849035 4.863448 1.701999 18 H 1.080728 3.744089 5.197577 1.801396 4.521394 19 H 4.107579 5.587670 5.728101 5.186997 4.864948 16 17 18 19 16 O 0.000000 17 O 2.613996 0.000000 18 H 4.203780 4.773998 0.000000 19 H 5.083322 3.717833 3.856801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.160820 -1.921058 0.844243 2 6 0 -0.485685 -1.394067 -0.537762 3 6 0 -1.385461 -0.168995 -0.395816 4 6 0 -0.831776 0.830580 0.551514 5 6 0 0.470667 0.379383 1.167677 6 6 0 0.345624 -1.012076 1.692743 7 1 0 -3.181165 0.811100 -0.989112 8 1 0 -0.325483 -2.966170 1.058503 9 1 0 -0.861457 -2.157186 -1.248401 10 6 0 -2.529497 -0.048932 -1.070168 11 6 0 -1.385145 2.014597 0.826283 12 1 0 0.874455 1.100504 1.900340 13 1 0 0.658306 -1.213604 2.709998 14 1 0 -0.954794 2.731406 1.509927 15 16 0 1.629541 0.236206 -0.305366 16 8 0 1.573243 1.508075 -1.012191 17 8 0 0.762895 -0.974341 -1.130170 18 1 0 -2.302662 2.362297 0.373247 19 1 0 -2.896413 -0.794111 -1.762043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576845 1.1251634 0.9671765 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.303905600489 -3.630274139191 1.595388228235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.917811530350 -2.634405292021 -1.016222786581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.618141450053 -0.319354170241 -0.747983966792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.571828110116 1.569568722612 1.042209525467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.889431178547 0.716930795371 2.206589448558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.653134296612 -1.912546333823 3.198820457558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.011531488064 1.532757205116 -1.869150030741 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.615073461042 -5.605248725974 2.000280969462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.627917527640 -4.076489969322 -2.359136085061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -4.780055746572 -0.092468219366 -2.022324174554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.617544527523 3.807037119436 1.561448672548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.652479747888 2.079650461768 3.591123009418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.244017853064 -2.293379287642 5.121153304844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.804299301936 5.161609078306 2.853348459728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.079387131913 0.446364607755 -0.577057951778 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.972997592591 2.849849572981 -1.912764092773 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.441663113419 -1.841237865901 -2.135711070489 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.351399640661 4.464095159432 0.705334396314 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.473427000615 -1.500652199061 -3.329777916071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8822756834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323429169807E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01192 -0.98366 1 1 C 1S 0.17454 -0.27818 0.00421 0.27862 -0.29859 2 1PX 0.01868 -0.01301 0.01448 0.06891 0.02396 3 1PY 0.08758 -0.09818 -0.02306 0.08292 -0.02205 4 1PZ -0.02533 0.03635 -0.06040 0.12471 0.02450 5 2 C 1S 0.22305 -0.33491 0.13692 -0.14069 -0.26819 6 1PX 0.06503 -0.04776 0.18591 0.03212 0.13070 7 1PY 0.07520 -0.04844 -0.00552 -0.08749 0.04242 8 1PZ 0.03673 -0.04554 -0.08282 0.13450 -0.07833 9 3 C 1S 0.17639 -0.24559 -0.24826 -0.37127 -0.21097 10 1PX 0.07472 -0.05244 0.06455 0.10888 0.06977 11 1PY -0.00853 0.04025 -0.10362 -0.02313 0.14204 12 1PZ 0.03082 -0.02060 -0.04947 0.08988 0.09330 13 4 C 1S 0.20811 -0.17408 -0.39795 -0.10847 0.30673 14 1PX 0.06335 0.00248 0.04077 0.13430 0.02385 15 1PY -0.05464 0.06602 -0.04556 -0.02920 0.15515 16 1PZ -0.01284 0.01275 -0.00991 0.10039 0.08408 17 5 C 1S 0.28140 -0.14103 -0.20692 0.26596 0.20110 18 1PX -0.00538 0.07578 0.08983 0.02279 -0.04680 19 1PY -0.03854 0.08291 -0.03860 -0.11251 0.09381 20 1PZ -0.09331 -0.01302 -0.00257 0.05528 -0.02542 21 6 C 1S 0.19181 -0.24153 -0.09588 0.42688 -0.11564 22 1PX -0.01440 0.03928 0.01804 -0.01374 0.04577 23 1PY 0.03434 0.00992 -0.05221 -0.00736 0.12678 24 1PZ -0.08673 0.08978 0.00013 -0.06102 0.04478 25 7 H 1S 0.01416 -0.03205 -0.08987 -0.14785 -0.06663 26 8 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12673 27 9 H 1S 0.05762 -0.11254 0.05398 -0.08255 -0.13249 28 10 C 1S 0.04763 -0.10522 -0.19959 -0.38178 -0.23704 29 1PX 0.03673 -0.05675 -0.05804 -0.10693 -0.06234 30 1PY -0.00378 0.01350 -0.02028 0.00674 0.05327 31 1PZ 0.01883 -0.03120 -0.05766 -0.05813 -0.01885 32 11 C 1S 0.06571 -0.06144 -0.30823 -0.13084 0.34952 33 1PX 0.02850 -0.01122 -0.04574 0.01719 0.06687 34 1PY -0.04291 0.04159 0.11325 0.04130 -0.08186 35 1PZ -0.00969 0.00933 0.02801 0.04016 -0.00299 36 12 H 1S 0.08824 -0.03145 -0.09491 0.10493 0.10554 37 13 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03781 38 14 H 1S 0.02311 -0.01703 -0.10988 -0.03152 0.14801 39 15 S 1S 0.52365 0.27503 0.07017 0.03552 0.07388 40 1PX -0.16317 0.03972 -0.04707 -0.00410 -0.08668 41 1PY 0.12020 0.25517 -0.13297 0.00399 -0.14191 42 1PZ -0.07162 -0.13715 -0.08714 0.10377 0.03375 43 1D 0 -0.00829 -0.00736 -0.00668 0.00903 0.00450 44 1D+1 -0.00551 0.00402 0.01465 -0.01371 0.00132 45 1D-1 -0.03141 -0.04395 0.01405 -0.00093 0.03555 46 1D+2 -0.03527 -0.04712 -0.00390 0.00564 0.01546 47 1D-2 0.01252 -0.00643 0.01876 -0.00324 0.00992 48 16 O 1S 0.39601 0.50357 -0.05789 -0.05225 -0.24436 49 1PX -0.01983 0.01360 -0.00399 0.00036 -0.02214 50 1PY -0.20441 -0.19321 -0.00618 0.01433 0.03719 51 1PZ 0.11578 0.10840 -0.02556 0.01057 -0.02385 52 17 O 1S 0.30020 -0.21735 0.60764 -0.26352 0.34152 53 1PX -0.03631 0.12767 -0.06660 0.07584 0.07679 54 1PY 0.08894 0.06048 0.01318 -0.00492 0.07209 55 1PZ 0.11963 -0.08272 0.10008 -0.00301 0.02996 56 18 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 57 19 H 1S 0.01486 -0.03807 -0.05942 -0.14490 -0.11210 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.24430 0.25830 0.20502 0.09707 0.25348 2 1PX -0.04701 0.09447 -0.03854 -0.04095 -0.04557 3 1PY -0.05022 -0.01295 -0.04208 -0.09845 -0.17995 4 1PZ -0.11033 0.22343 -0.01763 -0.16541 -0.06190 5 2 C 1S 0.29189 -0.27859 -0.07670 0.18797 -0.12187 6 1PX 0.05384 0.08596 -0.09177 -0.02587 0.15018 7 1PY -0.10964 -0.05328 0.03734 -0.19392 -0.17945 8 1PZ 0.03070 0.04269 0.22875 0.00987 0.10688 9 3 C 1S -0.13216 -0.09613 0.13742 -0.23199 -0.18931 10 1PX 0.15866 -0.21547 0.08376 -0.11209 -0.07971 11 1PY -0.04398 0.11023 0.06655 -0.15643 0.15075 12 1PZ 0.09116 -0.06162 0.12440 -0.15733 0.06720 13 4 C 1S 0.13953 -0.08590 0.09967 -0.23477 0.21488 14 1PX -0.09616 -0.17234 -0.08279 0.06621 0.15744 15 1PY 0.17014 0.16610 -0.07847 0.21314 -0.01751 16 1PZ 0.03812 0.00581 -0.14135 0.11824 0.08793 17 5 C 1S -0.25259 -0.25439 -0.25929 0.11554 0.14289 18 1PX -0.09553 0.02429 -0.01089 0.20801 -0.15180 19 1PY 0.07600 -0.09353 -0.00387 0.09284 0.20955 20 1PZ -0.00896 0.07451 -0.23600 -0.02848 -0.07939 21 6 C 1S -0.12274 0.29726 -0.19207 -0.15757 -0.23565 22 1PX -0.06974 -0.02624 -0.07719 0.05055 -0.09912 23 1PY -0.14563 -0.21974 -0.17949 0.02751 -0.05263 24 1PZ -0.03853 0.02910 -0.13145 -0.05499 -0.14961 25 7 H 1S -0.14335 0.16641 -0.07917 0.10403 0.18410 26 8 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 27 9 H 1S 0.14462 -0.12889 -0.11376 0.16720 -0.05045 28 10 C 1S -0.34433 0.26682 -0.15440 0.18247 0.19667 29 1PX -0.02561 -0.05470 0.06224 -0.11303 -0.19231 30 1PY 0.00381 0.04890 0.02779 -0.04974 0.06932 31 1PZ -0.01144 -0.00268 0.06752 -0.10018 -0.07211 32 11 C 1S 0.35691 0.25824 -0.04412 0.22980 -0.22849 33 1PX 0.01829 -0.05799 -0.02384 -0.01099 0.14625 34 1PY -0.02968 0.02772 -0.04961 0.15085 -0.19094 35 1PZ -0.00109 -0.01478 -0.05575 0.06187 -0.00917 36 12 H 1S -0.10405 -0.11230 -0.21292 0.12257 0.08040 37 13 H 1S -0.07065 0.16940 -0.15581 -0.09617 -0.21027 38 14 H 1S 0.15721 0.11118 -0.06633 0.18523 -0.15601 39 15 S 1S -0.21734 -0.00731 0.33797 0.32131 -0.14077 40 1PX 0.08169 0.04178 -0.06321 -0.02666 -0.02121 41 1PY 0.12359 -0.07125 -0.15104 -0.02291 0.03157 42 1PZ -0.08428 -0.14071 -0.05564 0.14784 0.01515 43 1D 0 -0.01350 -0.00604 -0.00528 0.01009 -0.00384 44 1D+1 0.00535 0.02055 0.01414 -0.01429 -0.00828 45 1D-1 -0.03020 0.00416 0.03047 0.01158 0.00746 46 1D+2 -0.01431 -0.01937 0.00575 0.00795 -0.00061 47 1D-2 -0.01012 0.01325 0.01609 -0.00289 -0.00888 48 16 O 1S 0.26461 0.07048 -0.32555 -0.28457 0.10182 49 1PX 0.01748 0.01589 -0.02109 -0.00552 -0.01502 50 1PY 0.00723 -0.02032 -0.10764 -0.07507 0.07274 51 1PZ -0.00593 -0.03420 0.01740 0.08613 -0.01555 52 17 O 1S -0.03299 0.24656 -0.16075 -0.17592 0.11017 53 1PX -0.16627 0.16557 0.25351 0.01010 0.05148 54 1PY -0.14510 0.05288 0.23299 -0.01079 -0.10413 55 1PZ -0.00937 -0.02286 0.10508 0.08414 -0.02105 56 18 H 1S 0.14635 0.15922 -0.00999 0.13137 -0.21014 57 19 H 1S -0.15035 0.11526 -0.12061 0.16475 0.13536 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.07353 0.04208 0.12471 0.08089 -0.01294 2 1PX 0.09448 -0.13064 -0.02529 0.11193 -0.12370 3 1PY 0.35233 0.07613 -0.15401 -0.03460 -0.30894 4 1PZ -0.13268 -0.06239 -0.12443 0.30439 -0.00203 5 2 C 1S -0.00311 -0.00702 -0.10555 -0.15527 0.04805 6 1PX 0.22754 -0.25624 0.09913 0.08466 -0.06336 7 1PY 0.10783 0.07940 -0.05456 0.33904 0.12044 8 1PZ 0.16837 0.21655 0.14349 -0.10924 -0.00444 9 3 C 1S -0.13296 0.04534 0.16884 0.09430 -0.01326 10 1PX 0.08604 0.00457 -0.16852 0.05683 0.31453 11 1PY 0.06036 -0.27538 0.15183 -0.07027 0.02937 12 1PZ 0.08820 -0.03585 0.02141 -0.17567 0.13285 13 4 C 1S -0.06083 -0.09497 -0.17936 -0.07957 -0.00306 14 1PX -0.00930 0.14686 -0.11188 0.22344 0.07290 15 1PY -0.08487 -0.04466 -0.11452 -0.00201 -0.20184 16 1PZ -0.04611 0.18050 -0.13666 -0.02725 -0.15696 17 5 C 1S -0.03930 0.09301 0.18187 0.02275 0.02711 18 1PX -0.03845 -0.17841 0.27260 0.02764 0.00060 19 1PY -0.25280 0.00779 0.00506 0.21213 0.06930 20 1PZ -0.14370 0.11608 0.12947 -0.21899 -0.02189 21 6 C 1S -0.00904 -0.06906 -0.12735 -0.07231 -0.03176 22 1PX -0.04085 -0.12182 0.06601 -0.08616 0.08245 23 1PY 0.10143 0.12346 0.12976 -0.28634 0.02051 24 1PZ -0.31059 -0.11050 -0.12415 -0.12276 0.32016 25 7 H 1S 0.19884 -0.10909 -0.03197 -0.11816 0.21821 26 8 H 1S -0.28087 -0.02018 0.15037 0.08985 0.21575 27 9 H 1S -0.17243 -0.06868 -0.11848 -0.20888 -0.01399 28 10 C 1S 0.10178 0.00687 -0.07303 0.00691 0.00781 29 1PX -0.23663 0.03125 0.22978 0.14666 -0.29840 30 1PY 0.11344 -0.19700 0.15284 -0.11139 0.15653 31 1PZ -0.08986 -0.04062 0.26037 -0.05408 -0.14919 32 11 C 1S 0.06501 0.07403 0.03142 0.03944 0.00610 33 1PX -0.13004 0.04967 -0.21844 0.09898 -0.20025 34 1PY 0.11639 0.17544 0.18248 0.22720 0.19790 35 1PZ -0.02274 0.17634 -0.04952 0.10604 -0.08005 36 12 H 1S -0.19358 0.05857 0.21348 0.02083 0.03604 37 13 H 1S -0.21425 -0.13998 -0.14543 -0.10115 0.21355 38 14 H 1S 0.03659 0.19340 0.02673 0.18968 0.00921 39 15 S 1S -0.06507 -0.17150 -0.07350 -0.07257 -0.07172 40 1PX -0.06027 -0.04591 0.00044 -0.12759 -0.17952 41 1PY -0.02613 -0.18222 -0.01507 0.14676 -0.04719 42 1PZ 0.07943 -0.22556 0.16216 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19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77204 42 1PZ 0.00000 0.80366 43 1D 0 0.00000 0.00000 0.06430 44 1D+1 0.00000 0.00000 0.00000 0.05046 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06977 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.08173 47 1D-2 0.00000 0.09772 48 16 O 1S 0.00000 0.00000 1.88315 49 1PX 0.00000 0.00000 0.00000 1.73710 50 1PY 0.00000 0.00000 0.00000 0.00000 1.40795 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62464 52 17 O 1S 0.00000 1.88040 53 1PX 0.00000 0.00000 1.42241 54 1PY 0.00000 0.00000 0.00000 1.62683 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64279 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83733 57 19 H 1S 0.00000 0.84309 Gross orbital populations: 1 1 1 C 1S 1.12905 2 1PX 1.03427 3 1PY 1.07423 4 1PZ 1.01294 5 2 C 1S 1.10024 6 1PX 0.81762 7 1PY 0.97516 8 1PZ 0.95052 9 3 C 1S 1.10897 10 1PX 0.97835 11 1PY 0.97740 12 1PZ 0.98104 13 4 C 1S 1.08589 14 1PX 0.92680 15 1PY 0.95272 16 1PZ 0.94932 17 5 C 1S 1.13416 18 1PX 1.09042 19 1PY 1.05867 20 1PZ 1.13047 21 6 C 1S 1.10952 22 1PX 0.99175 23 1PY 0.94930 24 1PZ 1.04495 25 7 H 1S 0.83925 26 8 H 1S 0.83579 27 9 H 1S 0.85104 28 10 C 1S 1.12109 29 1PX 1.03324 30 1PY 1.12318 31 1PZ 1.03552 32 11 C 1S 1.12049 33 1PX 1.10785 34 1PY 1.04002 35 1PZ 1.08957 36 12 H 1S 0.82106 37 13 H 1S 0.85036 38 14 H 1S 0.83919 39 15 S 1S 1.85390 40 1PX 1.02929 41 1PY 0.77204 42 1PZ 0.80366 43 1D 0 0.06430 44 1D+1 0.05046 45 1D-1 0.06977 46 1D+2 0.08173 47 1D-2 0.09772 48 16 O 1S 1.88315 49 1PX 1.73710 50 1PY 1.40795 51 1PZ 1.62464 52 17 O 1S 1.88040 53 1PX 1.42241 54 1PY 1.62683 55 1PZ 1.64279 56 18 H 1S 0.83733 57 19 H 1S 0.84309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250493 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413736 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095524 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839247 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851040 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.313024 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822885 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652833 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572439 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843089 Mulliken charges: 1 1 C -0.250493 2 C 0.156448 3 C -0.045756 4 C 0.085279 5 C -0.413736 6 C -0.095524 7 H 0.160753 8 H 0.164212 9 H 0.148960 10 C -0.313024 11 C -0.357929 12 H 0.178937 13 H 0.149642 14 H 0.160806 15 S 1.177115 16 O -0.652833 17 O -0.572439 18 H 0.162671 19 H 0.156911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086281 2 C 0.305408 3 C -0.045756 4 C 0.085279 5 C -0.234799 6 C 0.054118 10 C 0.004640 11 C -0.034452 15 S 1.177115 16 O -0.652833 17 O -0.572439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7532 Y= -1.5057 Z= 3.4681 Tot= 3.8551 N-N= 3.528822756834D+02 E-N=-6.338392817281D+02 KE=-3.453724612952D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999075 2 O -1.112493 -0.981191 3 O -1.038664 -0.956225 4 O -1.011924 -1.000537 5 O -0.983658 -0.946560 6 O -0.902933 -0.878584 7 O -0.865635 -0.847374 8 O -0.798891 -0.727829 9 O -0.781770 -0.749982 10 O -0.711252 -0.715707 11 O -0.645825 -0.621752 12 O -0.637422 -0.551208 13 O -0.612838 -0.594905 14 O -0.597570 -0.545194 15 O -0.556856 -0.514593 16 O -0.547886 -0.456044 17 O -0.527910 -0.491697 18 O -0.518986 -0.510549 19 O -0.504748 -0.471619 20 O -0.494077 -0.420153 21 O -0.472681 -0.400282 22 O -0.466962 -0.399082 23 O -0.452832 -0.421816 24 O -0.433211 -0.421774 25 O -0.409319 -0.345894 26 O -0.397337 -0.289716 27 O -0.387828 -0.366201 28 O -0.359941 -0.363840 29 O -0.321811 -0.279242 30 V -0.009072 -0.213051 31 V -0.001550 -0.249583 32 V 0.017741 -0.190474 33 V 0.034634 -0.195784 34 V 0.041524 -0.142045 35 V 0.063436 -0.236784 36 V 0.113918 -0.216594 37 V 0.116392 -0.147280 38 V 0.127110 -0.230149 39 V 0.135545 -0.201904 40 V 0.136105 -0.215291 41 V 0.148376 -0.241374 42 V 0.183347 -0.238104 43 V 0.188897 -0.256782 44 V 0.201563 -0.211820 45 V 0.202718 -0.185705 46 V 0.203932 -0.171129 47 V 0.204265 -0.195843 48 V 0.206966 -0.171016 49 V 0.209754 -0.162845 50 V 0.211859 -0.216275 51 V 0.213562 -0.224548 52 V 0.221277 -0.246527 53 V 0.223959 -0.241743 54 V 0.228129 -0.129270 55 V 0.232126 -0.121848 56 V 0.235229 -0.247623 57 V 0.267516 -0.036189 Total kinetic energy from orbitals=-3.453724612952D+01 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 -0.000051692 0.000072483 -0.000034986 2 6 0.000048929 0.000050419 -0.000032433 3 6 -0.000091194 0.000109403 -0.000089870 4 6 -0.000096401 0.000229219 0.000067867 5 6 0.000001300 0.000053997 -0.000031386 6 6 -0.000048401 0.000065148 -0.000011656 7 1 0.000023508 -0.000039954 0.000010087 8 1 -0.000006525 0.000019116 -0.000004740 9 1 0.000009659 0.000010268 0.000000050 10 6 0.000052028 -0.000031632 0.000108709 11 6 -0.000102992 -0.000253765 0.000107774 12 1 0.000000474 0.000004423 -0.000004128 13 1 -0.000011984 0.000014246 -0.000013292 14 1 -0.000026075 -0.000043850 -0.000007567 15 16 0.000144769 0.000098815 0.000003833 16 8 0.000087424 -0.000265276 -0.000146304 17 8 0.000065149 -0.000058457 0.000045392 18 1 0.000000100 -0.000034573 0.000021627 19 1 0.000001923 -0.000000028 0.000011026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265276 RMS 0.000080620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338577 RMS 0.000100658 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08017 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.70605469D-05 EMin= 8.59051235D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00606058 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86156 R2 2.53722 -0.00007 0.00000 0.00009 0.00008 2.53731 R3 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R4 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72938 0.00002 0.00000 -0.00013 -0.00013 2.72925 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R10 2.52377 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R11 2.82037 -0.00009 0.00000 -0.00024 -0.00025 2.82013 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R13 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R16 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R17 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R18 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21631 -0.00001 0.00000 -0.00034 -0.00034 3.21597 A1 2.00651 0.00002 0.00000 0.00012 0.00012 2.00663 A2 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19882 A4 1.89742 -0.00014 0.00000 -0.00073 -0.00073 1.89669 A5 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00230 A6 1.86502 -0.00012 0.00000 -0.00037 -0.00037 1.86465 A7 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99569 A8 1.89067 0.00027 0.00000 0.00151 0.00151 1.89219 A9 1.80306 -0.00003 0.00000 -0.00017 -0.00017 1.80289 A10 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A11 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A12 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A13 1.96168 -0.00001 0.00000 -0.00006 -0.00007 1.96161 A14 2.18191 -0.00003 0.00000 -0.00002 -0.00003 2.18188 A15 2.13934 0.00004 0.00000 0.00024 0.00024 2.13958 A16 1.92827 -0.00016 0.00000 -0.00227 -0.00227 1.92600 A17 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80779 0.00029 0.00000 0.00346 0.00346 1.81126 A19 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98858 A20 1.83002 -0.00013 0.00000 -0.00086 -0.00086 1.82916 A21 1.92216 0.00002 0.00000 0.00031 0.00031 1.92247 A22 2.02691 0.00003 0.00000 -0.00017 -0.00017 2.02674 A23 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A26 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97302 A28 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A29 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 1.86504 0.00034 0.00000 0.00239 0.00239 1.86744 A32 1.69110 -0.00008 0.00000 -0.00001 -0.00002 1.69109 A33 1.94584 -0.00015 0.00000 -0.00082 -0.00082 1.94502 A34 2.03544 0.00006 0.00000 -0.00009 -0.00009 2.03535 D1 -0.92735 -0.00011 0.00000 -0.00135 -0.00135 -0.92870 D2 3.09675 -0.00001 0.00000 -0.00060 -0.00060 3.09615 D3 1.10972 0.00008 0.00000 -0.00015 -0.00015 1.10957 D4 2.23865 -0.00010 0.00000 -0.00077 -0.00076 2.23789 D5 -0.02043 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D6 -2.00746 0.00009 0.00000 0.00044 0.00044 -2.00702 D7 0.03327 0.00002 0.00000 0.00141 0.00141 0.03469 D8 -3.11325 0.00001 0.00000 0.00037 0.00037 -3.11289 D9 -3.13470 0.00001 0.00000 0.00077 0.00078 -3.13392 D10 0.00196 0.00000 0.00000 -0.00027 -0.00027 0.00169 D11 0.89209 0.00004 0.00000 -0.00274 -0.00274 0.88935 D12 -2.25386 0.00008 0.00000 0.00300 0.00300 -2.25086 D13 -3.12839 -0.00004 0.00000 -0.00345 -0.00345 -3.13185 D14 0.00885 0.00000 0.00000 0.00228 0.00228 0.01113 D15 -1.12849 0.00011 0.00000 -0.00272 -0.00272 -1.13121 D16 2.00875 0.00015 0.00000 0.00301 0.00301 2.01176 D17 -1.03887 -0.00006 0.00000 -0.00075 -0.00075 -1.03962 D18 1.00266 -0.00014 0.00000 -0.00103 -0.00103 1.00163 D19 3.12577 -0.00002 0.00000 -0.00048 -0.00048 3.12529 D20 -0.02236 0.00008 0.00000 0.00561 0.00561 -0.01675 D21 3.09574 0.00011 0.00000 0.01313 0.01313 3.10887 D22 3.12377 0.00003 0.00000 -0.00036 -0.00036 3.12341 D23 -0.04132 0.00007 0.00000 0.00715 0.00715 -0.03416 D24 -3.13698 -0.00004 0.00000 -0.00363 -0.00363 -3.14061 D25 -0.00798 -0.00002 0.00000 -0.00308 -0.00308 -0.01107 D26 -0.00034 0.00001 0.00000 0.00290 0.00290 0.00256 D27 3.12866 0.00003 0.00000 0.00344 0.00344 3.13210 D28 -0.85574 -0.00014 0.00000 -0.00538 -0.00538 -0.86112 D29 -3.10747 -0.00002 0.00000 -0.00307 -0.00307 -3.11053 D30 1.09592 -0.00021 0.00000 -0.00557 -0.00557 1.09035 D31 2.30869 -0.00017 0.00000 -0.01268 -0.01268 2.29601 D32 0.05696 -0.00006 0.00000 -0.01037 -0.01037 0.04659 D33 -2.02284 -0.00024 0.00000 -0.01287 -0.01287 -2.03571 D34 -3.12584 -0.00005 0.00000 -0.00497 -0.00497 -3.13081 D35 -0.00384 0.00001 0.00000 -0.00326 -0.00326 -0.00710 D36 -0.01002 0.00000 0.00000 0.00328 0.00328 -0.00675 D37 3.11198 0.00005 0.00000 0.00498 0.00498 3.11696 D38 0.88117 0.00012 0.00000 0.00146 0.00145 0.88262 D39 -2.25583 0.00013 0.00000 0.00243 0.00243 -2.25340 D40 3.12405 -0.00003 0.00000 -0.00079 -0.00079 3.12327 D41 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01276 D42 -1.05613 -0.00008 0.00000 -0.00112 -0.00112 -1.05725 D43 2.09006 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D44 0.92408 0.00005 0.00000 0.00136 0.00136 0.92544 D45 -1.08258 0.00014 0.00000 0.00159 0.00159 -1.08098 D46 2.94655 -0.00007 0.00000 -0.00008 -0.00008 2.94647 D47 0.93989 0.00003 0.00000 0.00016 0.00016 0.94005 D48 -1.18999 -0.00010 0.00000 -0.00073 -0.00073 -1.19072 D49 3.08654 0.00000 0.00000 -0.00050 -0.00050 3.08604 D50 0.05792 0.00001 0.00000 0.00064 0.00064 0.05856 D51 -1.88280 -0.00029 0.00000 -0.00178 -0.00178 -1.88458 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018523 0.001800 NO RMS Displacement 0.006060 0.001200 NO Predicted change in Energy=-8.540171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462996 -1.976999 0.595016 2 6 0 -0.677337 -1.239920 -0.710277 3 6 0 -1.432345 0.055306 -0.421936 4 6 0 -0.799989 0.847269 0.662447 5 6 0 0.422510 0.168712 1.232385 6 6 0 0.118642 -1.253913 1.565404 7 1 0 -3.084225 1.309583 -0.905926 8 1 0 -0.756307 -3.013442 0.665576 9 1 0 -1.116095 -1.853427 -1.522452 10 6 0 -2.533216 0.397138 -1.091909 11 6 0 -1.229194 2.036121 1.093142 12 1 0 0.883267 0.734476 2.061522 13 1 0 0.371685 -1.622058 2.552098 14 1 0 -0.745311 2.597704 1.878469 15 16 0 1.605648 0.078517 -0.226412 16 8 0 1.724497 1.427250 -0.762050 17 8 0 0.631175 -0.901579 -1.219390 18 1 0 -2.089082 2.543847 0.679980 19 1 0 -2.961412 -0.201958 -1.883308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514272 0.000000 3 C 2.470646 1.526692 0.000000 4 C 2.845101 2.501154 1.484239 0.000000 5 C 2.407163 2.639668 2.487997 1.509892 0.000000 6 C 1.342686 2.410913 2.840622 2.464585 1.492348 7 H 4.463776 3.511603 2.129827 2.809139 4.262763 8 H 1.079456 2.246016 3.325196 3.860959 3.440493 9 H 2.219343 1.108390 2.225851 3.488190 3.747730 10 C 3.573241 2.503974 1.333277 2.506882 3.767073 11 C 4.115862 3.780120 2.502071 1.335322 2.496944 12 H 3.363800 3.743874 3.462787 2.191685 1.104469 13 H 2.157045 3.448126 3.861730 3.322827 2.225103 14 H 4.759712 4.629642 3.496808 2.132070 2.771503 15 S 3.029715 2.680377 3.044368 2.677338 1.880436 16 O 4.267981 3.589608 3.458838 2.956113 2.693856 17 O 2.376090 1.444255 2.410327 2.940750 2.683331 18 H 4.805145 4.271151 2.799707 2.130832 3.500644 19 H 3.941439 2.769542 2.130689 3.500499 4.614745 6 7 8 9 10 6 C 0.000000 7 H 4.789294 0.000000 8 H 2.161288 5.155324 0.000000 9 H 3.379178 3.776013 2.502508 0.000000 10 C 4.101174 1.082015 4.228264 2.694187 0.000000 11 C 3.586644 2.822280 5.089649 4.688572 3.026744 12 H 2.187344 4.987734 4.322471 4.851759 4.661575 13 H 1.083110 5.700506 2.601400 4.343844 5.078818 14 H 3.959720 3.857801 5.740749 5.613939 4.106366 15 S 2.682753 4.896139 3.991827 3.580505 4.240377 16 O 3.896723 4.812313 5.283205 4.405680 4.392955 17 O 2.853402 4.334939 3.152486 2.012663 3.422906 18 H 4.481183 2.242502 5.714889 5.013325 2.818724 19 H 4.742041 1.804195 4.389047 2.502550 1.081010 11 12 13 14 15 11 C 0.000000 12 H 2.663557 0.000000 13 H 4.251311 2.460819 0.000000 14 H 1.079934 2.481410 4.416769 0.000000 15 S 3.689142 2.487319 3.483495 4.037801 0.000000 16 O 3.540728 3.026576 4.702335 3.800297 1.456062 17 O 4.175986 3.674861 3.848447 4.872004 1.701820 18 H 1.080692 3.743974 5.187964 1.801387 4.533258 19 H 4.107168 5.587499 5.727045 5.186538 4.866416 16 17 18 19 16 O 0.000000 17 O 2.613036 0.000000 18 H 4.227248 4.783133 0.000000 19 H 5.086185 3.719803 3.856275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.160629 -1.913951 0.853702 2 6 0 -0.478163 -1.396731 -0.533625 3 6 0 -1.382092 -0.173243 -0.404096 4 6 0 -0.838627 0.831702 0.543373 5 6 0 0.463923 0.389696 1.166080 6 6 0 0.339591 -0.998640 1.699155 7 1 0 -3.179995 0.795542 -1.008384 8 1 0 -0.324569 -2.957951 1.073730 9 1 0 -0.848126 -2.165259 -1.241453 10 6 0 -2.524024 -0.061699 -1.083198 11 6 0 -1.404606 2.009268 0.819218 12 1 0 0.861734 1.116272 1.896619 13 1 0 0.646910 -1.192947 2.719413 14 1 0 -0.983835 2.728387 1.506296 15 16 0 1.632449 0.238782 -0.299461 16 8 0 1.579843 1.504207 -1.017826 17 8 0 0.773424 -0.979138 -1.121007 18 1 0 -2.324652 2.348382 0.364892 19 1 0 -2.885023 -0.811907 -1.772725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590688 1.1216449 0.9666731 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8241238896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002494 0.002416 -0.001663 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323535293962E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 0.000033665 -0.000036777 0.000045380 2 6 0.000058797 0.000081916 -0.000115606 3 6 -0.000009883 -0.000116164 0.000073593 4 6 0.000049089 0.000002380 0.000071434 5 6 0.000142434 0.000210640 -0.000241202 6 6 -0.000096119 -0.000114098 0.000000721 7 1 0.000018336 0.000020852 -0.000028471 8 1 -0.000009018 0.000000499 0.000005750 9 1 -0.000005370 0.000009954 -0.000019331 10 6 -0.000034201 0.000003698 -0.000019593 11 6 -0.000119523 -0.000049946 0.000151601 12 1 0.000053879 0.000039676 -0.000083273 13 1 -0.000000872 -0.000010421 -0.000008243 14 1 0.000014400 0.000013805 -0.000029243 15 16 -0.000007367 0.000154048 0.000230026 16 8 -0.000045939 -0.000236754 -0.000010994 17 8 -0.000070116 -0.000001891 0.000020488 18 1 0.000017262 0.000018049 -0.000017118 19 1 0.000010546 0.000010534 -0.000025916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241202 RMS 0.000083582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219007 RMS 0.000049646 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-8.54D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3868D-02 Trust test= 1.24D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00625 0.01204 0.01259 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07038 Eigenvalues --- 0.07716 0.08237 0.10418 0.11295 0.12094 Eigenvalues --- 0.13438 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18325 0.20706 0.22695 Eigenvalues --- 0.24997 0.25030 0.28308 0.28581 0.29781 Eigenvalues --- 0.31332 0.32101 0.32773 0.33196 0.34134 Eigenvalues --- 0.35617 0.35753 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37466 0.51662 0.58396 0.59009 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.72871266D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32449 -0.32449 Iteration 1 RMS(Cart)= 0.00498539 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00003 -0.00004 0.00029 0.00026 2.86182 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R4 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72925 -0.00007 -0.00004 -0.00039 -0.00043 2.72881 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R9 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85309 R10 2.52339 0.00005 -0.00012 0.00014 0.00002 2.52341 R11 2.82013 0.00015 -0.00008 0.00063 0.00055 2.82067 R12 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55351 -0.00018 0.00044 -0.00115 -0.00072 3.55279 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R16 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R17 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R18 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R20 3.21597 0.00002 -0.00011 -0.00009 -0.00020 3.21578 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00657 A2 2.07744 0.00001 -0.00004 0.00006 0.00003 2.07747 A3 2.19882 0.00001 -0.00001 0.00002 0.00001 2.19883 A4 1.89669 -0.00002 -0.00024 0.00008 -0.00016 1.89653 A5 2.00230 0.00002 0.00000 0.00032 0.00032 2.00261 A6 1.86465 -0.00005 -0.00012 -0.00036 -0.00048 1.86418 A7 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A8 1.89219 0.00006 0.00049 0.00007 0.00056 1.89274 A9 1.80289 0.00001 -0.00006 -0.00011 -0.00017 1.80272 A10 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A11 2.13051 -0.00002 0.00001 -0.00018 -0.00017 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A13 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A14 2.18188 0.00002 -0.00001 0.00014 0.00012 2.18201 A15 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A16 1.92600 -0.00007 -0.00074 -0.00112 -0.00186 1.92414 A17 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A18 1.81126 0.00013 0.00112 0.00155 0.00268 1.81393 A19 1.98858 0.00006 -0.00008 0.00074 0.00066 1.98924 A20 1.82916 -0.00006 -0.00028 -0.00016 -0.00044 1.82873 A21 1.92247 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A22 2.02674 0.00002 -0.00006 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A26 2.15658 0.00000 0.00001 0.00000 0.00001 2.15659 A27 1.97302 0.00000 0.00002 -0.00005 -0.00002 1.97300 A28 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A29 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A30 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A31 1.86744 0.00006 0.00078 0.00036 0.00113 1.86857 A32 1.69109 0.00002 0.00000 0.00023 0.00022 1.69131 A33 1.94502 -0.00010 -0.00027 -0.00115 -0.00142 1.94361 A34 2.03535 0.00002 -0.00003 -0.00004 -0.00007 2.03528 D1 -0.92870 -0.00003 -0.00044 -0.00023 -0.00066 -0.92937 D2 3.09615 -0.00001 -0.00019 -0.00049 -0.00069 3.09546 D3 1.10957 0.00001 -0.00005 -0.00030 -0.00035 1.10923 D4 2.23789 -0.00002 -0.00025 0.00001 -0.00024 2.23765 D5 -0.02044 0.00000 0.00000 -0.00025 -0.00026 -0.02070 D6 -2.00702 0.00001 0.00014 -0.00006 0.00008 -2.00694 D7 0.03469 0.00000 0.00046 0.00067 0.00112 0.03581 D8 -3.11289 0.00001 0.00012 0.00052 0.00064 -3.11225 D9 -3.13392 -0.00001 0.00025 0.00041 0.00066 -3.13326 D10 0.00169 0.00001 -0.00009 0.00026 0.00017 0.00187 D11 0.88935 0.00002 -0.00089 -0.00220 -0.00309 0.88626 D12 -2.25086 -0.00001 0.00097 -0.00460 -0.00363 -2.25449 D13 -3.13185 0.00002 -0.00112 -0.00173 -0.00285 -3.13470 D14 0.01113 -0.00002 0.00074 -0.00413 -0.00339 0.00774 D15 -1.13121 0.00006 -0.00088 -0.00186 -0.00274 -1.13395 D16 2.01176 0.00003 0.00098 -0.00426 -0.00328 2.00848 D17 -1.03962 -0.00002 -0.00024 -0.00087 -0.00111 -1.04074 D18 1.00163 -0.00005 -0.00033 -0.00093 -0.00127 1.00036 D19 3.12529 -0.00002 -0.00016 -0.00101 -0.00117 3.12412 D20 -0.01675 0.00005 0.00182 0.00383 0.00565 -0.01109 D21 3.10887 0.00003 0.00426 0.00467 0.00893 3.11780 D22 3.12341 0.00009 -0.00012 0.00633 0.00622 3.12962 D23 -0.03416 0.00006 0.00232 0.00717 0.00950 -0.02467 D24 -3.14061 0.00005 -0.00118 0.00290 0.00172 -3.13888 D25 -0.01107 0.00000 -0.00100 0.00027 -0.00073 -0.01179 D26 0.00256 0.00001 0.00094 0.00017 0.00111 0.00367 D27 3.13210 -0.00004 0.00112 -0.00246 -0.00134 3.13076 D28 -0.86112 -0.00005 -0.00175 -0.00324 -0.00498 -0.86610 D29 -3.11053 -0.00007 -0.00099 -0.00330 -0.00430 -3.11483 D30 1.09035 -0.00009 -0.00181 -0.00312 -0.00492 1.08543 D31 2.29601 -0.00003 -0.00412 -0.00406 -0.00817 2.28784 D32 0.04659 -0.00005 -0.00336 -0.00412 -0.00748 0.03911 D33 -2.03571 -0.00007 -0.00418 -0.00393 -0.00811 -2.04382 D34 -3.13081 0.00004 -0.00161 0.00093 -0.00068 -3.13149 D35 -0.00710 -0.00001 -0.00106 -0.00167 -0.00273 -0.00983 D36 -0.00675 0.00002 0.00106 0.00185 0.00291 -0.00384 D37 3.11696 -0.00004 0.00162 -0.00076 0.00086 3.11782 D38 0.88262 0.00005 0.00047 0.00081 0.00128 0.88390 D39 -2.25340 0.00004 0.00079 0.00094 0.00173 -2.25167 D40 3.12327 0.00002 -0.00026 0.00046 0.00020 3.12347 D41 -0.01276 0.00001 0.00006 0.00059 0.00065 -0.01210 D42 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D43 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08958 D44 0.92544 -0.00002 0.00044 -0.00082 -0.00038 0.92506 D45 -1.08098 0.00006 0.00052 0.00024 0.00076 -1.08023 D46 2.94647 -0.00007 -0.00002 -0.00149 -0.00151 2.94496 D47 0.94005 0.00002 0.00005 -0.00043 -0.00038 0.93967 D48 -1.19072 -0.00005 -0.00024 -0.00123 -0.00147 -1.19219 D49 3.08604 0.00003 -0.00016 -0.00018 -0.00034 3.08571 D50 0.05856 -0.00002 0.00021 0.00091 0.00112 0.05968 D51 -1.88458 -0.00007 -0.00058 0.00073 0.00016 -1.88442 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016118 0.001800 NO RMS Displacement 0.004985 0.001200 NO Predicted change in Energy=-2.723308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463871 -1.975585 0.597274 2 6 0 -0.678132 -1.240539 -0.709337 3 6 0 -1.431507 0.056020 -0.422653 4 6 0 -0.800131 0.847344 0.662934 5 6 0 0.424527 0.170534 1.230044 6 6 0 0.119888 -1.251596 1.565757 7 1 0 -3.079174 1.313854 -0.911803 8 1 0 -0.758518 -3.011502 0.669958 9 1 0 -1.118030 -1.854741 -1.520395 10 6 0 -2.530131 0.399751 -1.095393 11 6 0 -1.233961 2.032523 1.099109 12 1 0 0.887234 0.737674 2.057096 13 1 0 0.373685 -1.618462 2.552717 14 1 0 -0.751024 2.593316 1.885544 15 16 0 1.606179 0.076275 -0.229212 16 8 0 1.725299 1.422706 -0.770041 17 8 0 0.630571 -0.905345 -1.219387 18 1 0 -2.095997 2.538669 0.688509 19 1 0 -2.956993 -0.198271 -1.888345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514408 0.000000 3 C 2.470626 1.526705 0.000000 4 C 2.843644 2.501453 1.484362 0.000000 5 C 2.407380 2.639731 2.487847 1.509792 0.000000 6 C 1.342719 2.411018 2.840856 2.463143 1.492636 7 H 4.465146 3.511541 2.129840 2.809175 4.262700 8 H 1.079455 2.246158 3.325117 3.859077 3.440733 9 H 2.219696 1.108409 2.225829 3.488445 3.747818 10 C 3.574461 2.503895 1.333306 2.506981 3.766988 11 C 4.112154 3.780523 2.502269 1.335330 2.496944 12 H 3.364274 3.743908 3.462711 2.191556 1.104428 13 H 2.157034 3.448208 3.862051 3.321043 2.225434 14 H 4.755728 4.630028 3.496955 2.132041 2.771546 15 S 3.029574 2.680036 3.043907 2.679702 1.880057 16 O 4.267364 3.587902 3.457446 2.960111 2.694492 17 O 2.375599 1.444025 2.410638 2.943121 2.683222 18 H 4.801109 4.271619 2.799959 2.130845 3.500623 19 H 3.943704 2.769403 2.130733 3.500627 4.614655 6 7 8 9 10 6 C 0.000000 7 H 4.791016 0.000000 8 H 2.161324 5.157142 0.000000 9 H 3.379432 3.775773 2.502997 0.000000 10 C 4.102593 1.082006 4.229861 2.693954 0.000000 11 C 3.582751 2.822245 5.084526 4.688930 3.026854 12 H 2.188020 4.987859 4.323074 4.851818 4.661627 13 H 1.083095 5.702948 2.601389 4.344110 5.080752 14 H 3.955262 3.857778 5.735127 5.614296 4.106450 15 S 2.682204 4.893881 3.991824 3.580124 4.238392 16 O 3.896818 4.807797 5.282532 4.403318 4.388733 17 O 2.852668 4.333782 3.151997 2.012353 3.421796 18 H 4.477256 2.242278 5.709080 5.013754 2.818821 19 H 4.744208 1.804185 4.392320 2.502212 1.081024 11 12 13 14 15 11 C 0.000000 12 H 2.663427 0.000000 13 H 4.245845 2.461860 0.000000 14 H 1.079905 2.481275 4.410121 0.000000 15 S 3.695638 2.486269 3.482859 4.045256 0.000000 16 O 3.552860 3.027264 4.702796 3.815054 1.455872 17 O 4.181264 3.674333 3.847505 4.877502 1.701715 18 H 1.080686 3.743832 5.182310 1.801341 4.540011 19 H 4.107330 5.587537 5.730043 5.186664 4.863192 16 17 18 19 16 O 0.000000 17 O 2.611544 0.000000 18 H 4.239699 4.789099 0.000000 19 H 5.079569 3.717267 3.856466 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.153911 -1.910851 0.859437 2 6 0 -0.470244 -1.399875 -0.530623 3 6 0 -1.379583 -0.179730 -0.407425 4 6 0 -0.844845 0.829138 0.541032 5 6 0 0.460308 0.396738 1.164793 6 6 0 0.341183 -0.990558 1.702549 7 1 0 -3.177355 0.781701 -1.023772 8 1 0 -0.314231 -2.954683 1.082900 9 1 0 -0.835285 -2.172239 -1.236859 10 6 0 -2.518349 -0.073688 -1.092750 11 6 0 -1.421891 2.000726 0.819429 12 1 0 0.854071 1.127974 1.892808 13 1 0 0.647453 -1.180094 2.724003 14 1 0 -1.007589 2.722514 1.507594 15 16 0 1.632488 0.245321 -0.297289 16 8 0 1.575531 1.506259 -1.022792 17 8 0 0.781211 -0.979810 -1.115957 18 1 0 -2.344452 2.332691 0.364937 19 1 0 -2.872364 -0.825986 -1.783645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590179 1.1201572 0.9672619 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8104707212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001197 0.001080 -0.002436 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323570233276E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 0.000072749 -0.000022194 0.000040371 2 6 -0.000020923 0.000008832 -0.000000106 3 6 0.000007088 -0.000048046 0.000050746 4 6 -0.000044417 -0.000010031 0.000022549 5 6 0.000131656 0.000044192 -0.000185678 6 6 -0.000076989 -0.000089949 0.000002455 7 1 -0.000019171 -0.000000773 0.000015080 8 1 -0.000006047 0.000005515 0.000004634 9 1 -0.000025943 -0.000007668 0.000012651 10 6 0.000090677 0.000077119 -0.000105667 11 6 0.000015007 0.000014624 -0.000022291 12 1 0.000035539 0.000012843 -0.000021000 13 1 -0.000001344 0.000007920 -0.000007381 14 1 -0.000007167 -0.000001390 0.000005506 15 16 -0.000009941 0.000076871 0.000226891 16 8 -0.000044890 -0.000039678 -0.000003451 17 8 -0.000060252 0.000002221 -0.000074425 18 1 -0.000015593 -0.000009983 0.000020481 19 1 -0.000020038 -0.000020422 0.000018636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226891 RMS 0.000057023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187139 RMS 0.000027316 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-06 DEPred=-2.72D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4613D-02 Trust test= 1.28D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00375 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03274 0.04952 0.05275 0.05328 0.07001 Eigenvalues --- 0.07807 0.08421 0.10465 0.11246 0.12628 Eigenvalues --- 0.13529 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18478 0.20727 0.23270 Eigenvalues --- 0.24998 0.25030 0.28358 0.28664 0.29798 Eigenvalues --- 0.31383 0.32226 0.32773 0.33205 0.34100 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51629 0.58399 0.59009 Eigenvalues --- 0.92982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.64741589D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39592 -0.39670 0.00078 Iteration 1 RMS(Cart)= 0.00403038 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 0.00003 0.00010 0.00012 0.00023 2.86204 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R4 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R5 2.09459 0.00001 0.00001 0.00001 0.00003 2.09462 R6 2.72881 -0.00001 -0.00017 -0.00003 -0.00020 2.72861 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R10 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R11 2.82067 0.00009 0.00022 0.00012 0.00034 2.82101 R12 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55178 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R16 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R17 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.75120 -0.00004 -0.00014 -0.00003 -0.00018 2.75102 R20 3.21578 0.00007 -0.00008 0.00029 0.00021 3.21599 A1 2.00657 -0.00001 -0.00002 0.00003 0.00001 2.00658 A2 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89653 0.00003 -0.00006 0.00053 0.00046 1.89699 A5 2.00261 0.00000 0.00013 -0.00015 -0.00002 2.00259 A6 1.86418 0.00000 -0.00019 -0.00008 -0.00026 1.86391 A7 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89274 -0.00004 0.00022 -0.00056 -0.00034 1.89240 A9 1.80272 0.00002 -0.00007 0.00028 0.00021 1.80293 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00007 -0.00002 -0.00008 2.13026 A12 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92414 -0.00001 -0.00073 -0.00044 -0.00118 1.92296 A17 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A18 1.81393 0.00001 0.00106 0.00043 0.00148 1.81541 A19 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A20 1.82873 0.00002 -0.00017 0.00029 0.00012 1.82885 A21 1.92161 -0.00003 -0.00034 -0.00029 -0.00064 1.92098 A22 2.02665 0.00001 -0.00003 -0.00009 -0.00012 2.02653 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A26 2.15659 0.00000 0.00000 -0.00002 -0.00001 2.15657 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A29 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 1.86857 -0.00003 0.00045 -0.00005 0.00039 1.86896 A32 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A33 1.94361 -0.00003 -0.00056 -0.00053 -0.00110 1.94251 A34 2.03528 -0.00002 -0.00003 -0.00026 -0.00029 2.03499 D1 -0.92937 0.00002 -0.00026 0.00044 0.00018 -0.92919 D2 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D3 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D4 2.23765 0.00001 -0.00009 0.00019 0.00009 2.23775 D5 -0.02070 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D6 -2.00694 -0.00002 0.00003 -0.00024 -0.00021 -2.00715 D7 0.03581 -0.00002 0.00044 0.00013 0.00057 0.03638 D8 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D9 -3.13326 0.00000 0.00026 0.00040 0.00066 -3.13260 D10 0.00187 0.00000 0.00007 0.00020 0.00027 0.00214 D11 0.88626 -0.00002 -0.00122 -0.00207 -0.00329 0.88297 D12 -2.25449 -0.00003 -0.00144 -0.00320 -0.00464 -2.25913 D13 -3.13470 -0.00001 -0.00113 -0.00189 -0.00301 -3.13771 D14 0.00774 -0.00002 -0.00134 -0.00301 -0.00436 0.00338 D15 -1.13395 -0.00002 -0.00108 -0.00196 -0.00304 -1.13699 D16 2.00848 -0.00003 -0.00130 -0.00309 -0.00439 2.00410 D17 -1.04074 0.00000 -0.00044 -0.00057 -0.00101 -1.04175 D18 1.00036 0.00002 -0.00050 -0.00028 -0.00078 0.99958 D19 3.12412 0.00000 -0.00046 -0.00051 -0.00097 3.12315 D20 -0.01109 0.00003 0.00223 0.00280 0.00503 -0.00606 D21 3.11780 0.00002 0.00353 0.00287 0.00640 3.12420 D22 3.12962 0.00004 0.00246 0.00397 0.00644 3.13606 D23 -0.02467 0.00003 0.00375 0.00405 0.00780 -0.01687 D24 -3.13888 -0.00001 0.00069 -0.00045 0.00024 -3.13865 D25 -0.01179 0.00004 -0.00029 0.00211 0.00183 -0.00997 D26 0.00367 -0.00002 0.00044 -0.00173 -0.00130 0.00237 D27 3.13076 0.00002 -0.00053 0.00083 0.00030 3.13105 D28 -0.86610 -0.00001 -0.00197 -0.00212 -0.00409 -0.87019 D29 -3.11483 -0.00002 -0.00170 -0.00181 -0.00351 -3.11834 D30 1.08543 0.00001 -0.00195 -0.00175 -0.00370 1.08173 D31 2.28784 0.00000 -0.00323 -0.00219 -0.00541 2.28242 D32 0.03911 -0.00001 -0.00295 -0.00188 -0.00483 0.03427 D33 -2.04382 0.00002 -0.00320 -0.00183 -0.00503 -2.04885 D34 -3.13149 0.00000 -0.00027 -0.00067 -0.00094 -3.13244 D35 -0.00983 0.00003 -0.00108 0.00130 0.00022 -0.00961 D36 -0.00384 -0.00001 0.00115 -0.00060 0.00055 -0.00328 D37 3.11782 0.00002 0.00034 0.00138 0.00172 3.11954 D38 0.88390 0.00001 0.00050 0.00047 0.00097 0.88487 D39 -2.25167 0.00000 0.00068 0.00065 0.00133 -2.25034 D40 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D41 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D42 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D43 2.08958 -0.00001 -0.00013 0.00020 0.00007 2.08965 D44 0.92506 -0.00003 -0.00015 -0.00080 -0.00095 0.92411 D45 -1.08023 0.00000 0.00030 -0.00026 0.00004 -1.08019 D46 2.94496 -0.00003 -0.00060 -0.00100 -0.00160 2.94336 D47 0.93967 0.00000 -0.00015 -0.00046 -0.00061 0.93906 D48 -1.19219 -0.00002 -0.00058 -0.00098 -0.00156 -1.19375 D49 3.08571 0.00001 -0.00013 -0.00043 -0.00056 3.08514 D50 0.05968 -0.00002 0.00044 0.00073 0.00117 0.06085 D51 -1.88442 0.00002 0.00006 0.00088 0.00095 -1.88348 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012681 0.001800 NO RMS Displacement 0.004031 0.001200 NO Predicted change in Energy=-1.008765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464198 -1.974920 0.599338 2 6 0 -0.679101 -1.241403 -0.708165 3 6 0 -1.430765 0.056517 -0.423162 4 6 0 -0.800312 0.847121 0.663477 5 6 0 0.426065 0.171562 1.228325 6 6 0 0.121168 -1.250183 1.566217 7 1 0 -3.074350 1.317865 -0.917040 8 1 0 -0.759787 -3.010433 0.673764 9 1 0 -1.120333 -1.856345 -1.517957 10 6 0 -2.526612 0.402675 -1.099168 11 6 0 -1.237091 2.029881 1.103193 12 1 0 0.890392 0.739660 2.053813 13 1 0 0.375781 -1.615896 2.553365 14 1 0 -0.755235 2.589790 1.890895 15 16 0 1.605812 0.075216 -0.231648 16 8 0 1.723441 1.420289 -0.775920 17 8 0 0.629461 -0.908148 -1.219549 18 1 0 -2.101340 2.534357 0.695220 19 1 0 -2.953082 -0.194981 -1.892622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514528 0.000000 3 C 2.471132 1.526703 0.000000 4 C 2.842710 2.501605 1.484355 0.000000 5 C 2.407401 2.639670 2.487662 1.509779 0.000000 6 C 1.342666 2.411084 2.841407 2.462265 1.492814 7 H 4.467071 3.511509 2.129855 2.809071 4.262570 8 H 1.079444 2.246264 3.325604 3.857780 3.440767 9 H 2.219800 1.108423 2.225755 3.488523 3.747775 10 C 3.576511 2.503831 1.333301 2.506903 3.766821 11 C 4.109703 3.780697 2.502285 1.335307 2.497017 12 H 3.364424 3.743854 3.462637 2.191589 1.104429 13 H 2.157008 3.448275 3.862678 3.319838 2.225594 14 H 4.752831 4.630222 3.496952 2.132014 2.771695 15 S 3.029610 2.679810 3.042668 2.680768 1.879523 16 O 4.266678 3.586280 3.454464 2.961370 2.694346 17 O 2.375382 1.443921 2.410258 2.944657 2.683138 18 H 4.798229 4.271840 2.800024 2.130832 3.500683 19 H 3.946213 2.769283 2.130732 3.500577 4.614467 6 7 8 9 10 6 C 0.000000 7 H 4.792992 0.000000 8 H 2.161258 5.159653 0.000000 9 H 3.379480 3.775565 2.503108 0.000000 10 C 4.104505 1.082016 4.232524 2.693729 0.000000 11 C 3.580234 2.822025 5.081042 4.689009 3.026724 12 H 2.188362 4.987931 4.323288 4.851782 4.661627 13 H 1.083067 5.705617 2.601374 4.344172 5.083258 14 H 3.952074 3.857536 5.730962 5.614418 4.106304 15 S 2.682008 4.890588 3.992124 3.580137 4.235180 16 O 3.896704 4.800958 5.281978 4.401590 4.382120 17 O 2.852340 4.331842 3.151863 2.012437 3.419583 18 H 4.474475 2.241870 5.704815 5.013859 2.818644 19 H 4.746371 1.804209 4.395867 2.501894 1.081036 11 12 13 14 15 11 C 0.000000 12 H 2.663556 0.000000 13 H 4.242175 2.462320 0.000000 14 H 1.079889 2.481453 4.405208 0.000000 15 S 3.699272 2.485286 3.482691 4.050039 0.000000 16 O 3.559131 3.027312 4.703057 3.824065 1.455778 17 O 4.184634 3.673997 3.847095 4.881375 1.701827 18 H 1.080678 3.743952 5.178169 1.801309 4.544165 19 H 4.107255 5.587504 5.732986 5.186568 4.859564 16 17 18 19 16 O 0.000000 17 O 2.610597 0.000000 18 H 4.246687 4.793168 0.000000 19 H 5.072079 3.714331 3.856381 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.146616 -1.909791 0.862525 2 6 0 -0.463832 -1.402443 -0.528794 3 6 0 -1.377415 -0.185121 -0.409144 4 6 0 -0.849418 0.825827 0.540862 5 6 0 0.458378 0.400754 1.164094 6 6 0 0.344587 -0.986242 1.704267 7 1 0 -3.175175 0.771159 -1.033541 8 1 0 -0.303430 -2.953751 1.087813 9 1 0 -0.825580 -2.177428 -1.233874 10 6 0 -2.513304 -0.082251 -1.099699 11 6 0 -1.434795 1.992595 0.821990 12 1 0 0.849259 1.134957 1.890676 13 1 0 0.650986 -1.172768 2.726207 14 1 0 -1.025693 2.715678 1.511878 15 16 0 1.631615 0.251831 -0.296709 16 8 0 1.568546 1.510240 -1.025899 17 8 0 0.786588 -0.978949 -1.113609 18 1 0 -2.360205 2.318622 0.369014 19 1 0 -2.862584 -0.836056 -1.791379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584657 1.1196828 0.9681505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8156934817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000412 0.000471 -0.002175 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323582813230E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9991 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 0.000020816 -0.000013285 -0.000028253 2 6 -0.000037731 -0.000028446 0.000054513 3 6 0.000015845 -0.000028259 0.000015315 4 6 -0.000027604 0.000010836 -0.000022430 5 6 0.000093055 -0.000027128 -0.000078548 6 6 -0.000032790 -0.000028156 0.000038191 7 1 0.000006919 0.000018551 -0.000014430 8 1 0.000001877 -0.000002529 -0.000005762 9 1 -0.000017712 -0.000011722 0.000024874 10 6 -0.000006694 0.000013055 -0.000021301 11 6 -0.000008739 0.000002347 0.000017875 12 1 0.000009546 0.000004268 0.000018821 13 1 0.000003409 0.000010474 0.000000039 14 1 0.000009679 0.000011898 -0.000008526 15 16 -0.000003007 0.000000458 0.000131439 16 8 -0.000011975 0.000081030 -0.000013740 17 8 -0.000018955 -0.000017700 -0.000099110 18 1 0.000000373 0.000003827 -0.000001077 19 1 0.000003689 0.000000480 -0.000007889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131439 RMS 0.000034187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086989 RMS 0.000021942 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.26D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0790D-02 Trust test= 1.25D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.01207 0.01291 0.01379 0.01767 Eigenvalues --- 0.01915 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03573 0.04957 0.05273 0.05340 0.06947 Eigenvalues --- 0.07975 0.08379 0.10615 0.11391 0.12929 Eigenvalues --- 0.14114 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18223 0.20717 0.22127 Eigenvalues --- 0.25007 0.25044 0.28275 0.28634 0.29773 Eigenvalues --- 0.31233 0.32357 0.32781 0.33250 0.33758 Eigenvalues --- 0.35618 0.35753 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37566 0.51916 0.58393 0.59046 Eigenvalues --- 0.94214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31919829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37202 -0.24871 -0.28119 0.15788 Iteration 1 RMS(Cart)= 0.00245209 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R2 2.53727 0.00003 -0.00004 0.00001 -0.00003 2.53724 R3 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R4 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R5 2.09462 0.00000 0.00002 -0.00003 -0.00001 2.09460 R6 2.72861 0.00004 -0.00011 0.00019 0.00008 2.72869 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52337 0.00002 0.00005 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00009 0.00015 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55178 -0.00009 -0.00068 0.00006 -0.00062 3.55117 R14 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R15 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R16 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R19 2.75102 0.00008 -0.00008 0.00013 0.00005 2.75107 R20 3.21599 0.00008 0.00011 0.00031 0.00042 3.21641 A1 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A2 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A3 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A4 1.89699 0.00003 0.00027 0.00033 0.00060 1.89759 A5 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A6 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 A7 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A8 1.89240 -0.00005 -0.00030 -0.00030 -0.00059 1.89181 A9 1.80293 0.00001 0.00008 0.00021 0.00030 1.80323 A10 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A14 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92250 A17 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A18 1.81541 -0.00003 0.00033 -0.00001 0.00032 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82885 0.00004 0.00013 0.00027 0.00040 1.82925 A21 1.92098 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A26 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A28 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A29 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 1.86896 -0.00004 -0.00009 0.00007 -0.00002 1.86894 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94251 0.00001 -0.00045 0.00006 -0.00039 1.94212 A34 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 D1 -0.92919 0.00002 0.00020 0.00033 0.00053 -0.92867 D2 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09575 D3 1.10910 -0.00001 -0.00007 0.00020 0.00013 1.10923 D4 2.23775 0.00001 0.00013 0.00035 0.00047 2.23822 D5 -0.02083 0.00000 -0.00008 0.00036 0.00028 -0.02055 D6 -2.00715 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D7 0.03638 -0.00002 0.00013 -0.00014 -0.00001 0.03637 D8 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D9 -3.13260 -0.00001 0.00020 -0.00015 0.00005 -3.13255 D10 0.00214 0.00000 0.00016 -0.00007 0.00010 0.00223 D11 0.88297 -0.00002 -0.00117 -0.00093 -0.00210 0.88087 D12 -2.25913 -0.00002 -0.00265 -0.00142 -0.00406 -2.26319 D13 -3.13771 -0.00001 -0.00093 -0.00109 -0.00202 -3.13973 D14 0.00338 -0.00002 -0.00240 -0.00158 -0.00398 -0.00060 D15 -1.13699 -0.00003 -0.00104 -0.00104 -0.00208 -1.13907 D16 2.00410 -0.00004 -0.00251 -0.00153 -0.00404 2.00005 D17 -1.04175 0.00001 -0.00040 -0.00026 -0.00066 -1.04241 D18 0.99958 0.00003 -0.00028 0.00002 -0.00027 0.99931 D19 3.12315 0.00001 -0.00043 -0.00005 -0.00048 3.12267 D20 -0.00606 0.00001 0.00168 0.00114 0.00282 -0.00324 D21 3.12420 0.00001 0.00141 0.00133 0.00274 3.12694 D22 3.13606 0.00002 0.00322 0.00165 0.00487 3.14092 D23 -0.01687 0.00002 0.00294 0.00184 0.00479 -0.01208 D24 -3.13865 0.00002 0.00087 0.00090 0.00178 -3.13687 D25 -0.00997 0.00000 0.00108 0.00007 0.00115 -0.00882 D26 0.00237 0.00002 -0.00080 0.00035 -0.00046 0.00191 D27 3.13105 -0.00001 -0.00060 -0.00049 -0.00108 3.12997 D28 -0.87019 0.00001 -0.00129 -0.00084 -0.00213 -0.87231 D29 -3.11834 0.00001 -0.00135 -0.00033 -0.00168 -3.12002 D30 1.08173 0.00004 -0.00110 -0.00060 -0.00170 1.08002 D31 2.28242 0.00001 -0.00102 -0.00103 -0.00205 2.28037 D32 0.03427 0.00001 -0.00108 -0.00052 -0.00161 0.03267 D33 -2.04885 0.00004 -0.00084 -0.00079 -0.00163 -2.05048 D34 -3.13244 0.00002 0.00035 0.00020 0.00055 -3.13189 D35 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D36 -0.00328 0.00001 0.00005 0.00041 0.00046 -0.00282 D37 3.11954 0.00000 -0.00004 0.00025 0.00021 3.11975 D38 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D39 -2.25034 -0.00001 0.00032 0.00019 0.00051 -2.24983 D40 3.12373 0.00000 0.00025 -0.00009 0.00015 3.12388 D41 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D42 -1.05832 0.00001 -0.00003 0.00021 0.00019 -1.05814 D43 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D44 0.92411 -0.00001 -0.00062 -0.00013 -0.00075 0.92336 D45 -1.08019 -0.00002 -0.00014 -0.00024 -0.00038 -1.08057 D46 2.94336 0.00000 -0.00077 -0.00019 -0.00096 2.94240 D47 0.93906 -0.00001 -0.00030 -0.00030 -0.00059 0.93847 D48 -1.19375 0.00000 -0.00064 -0.00023 -0.00088 -1.19463 D49 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D50 0.06085 0.00000 0.00047 0.00035 0.00082 0.06167 D51 -1.88348 0.00003 0.00065 0.00023 0.00088 -1.88259 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007722 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-3.470460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464003 -1.975066 0.600675 2 6 0 -0.680058 -1.242268 -0.707045 3 6 0 -1.430832 0.056375 -0.422893 4 6 0 -0.800778 0.846623 0.664249 5 6 0 0.426743 0.171779 1.227650 6 6 0 0.122175 -1.249848 1.566676 7 1 0 -3.070662 1.320960 -0.921126 8 1 0 -0.759574 -3.010526 0.675875 9 1 0 -1.122291 -1.857809 -1.515824 10 6 0 -2.524482 0.404473 -1.101494 11 6 0 -1.238630 2.028433 1.105442 12 1 0 0.891927 0.740313 2.052412 13 1 0 0.377721 -1.614921 2.553803 14 1 0 -0.756712 2.588276 1.893152 15 16 0 1.604777 0.075367 -0.233280 16 8 0 1.720464 1.420123 -0.778816 17 8 0 0.628107 -0.909422 -1.219828 18 1 0 -2.103796 2.532274 0.698633 19 1 0 -2.950180 -0.192510 -1.895883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514532 0.000000 3 C 2.471679 1.526720 0.000000 4 C 2.842425 2.501696 1.484365 0.000000 5 C 2.407378 2.639618 2.487608 1.509848 0.000000 6 C 1.342648 2.411109 2.841907 2.461992 1.492891 7 H 4.469265 3.511546 2.129895 2.809054 4.262593 8 H 1.079442 2.246225 3.326222 3.857386 3.440765 9 H 2.219609 1.108415 2.225712 3.488559 3.747717 10 C 3.578429 2.503845 1.333320 2.506891 3.766801 11 C 4.108873 3.780819 2.502352 1.335306 2.497111 12 H 3.364427 3.743844 3.462675 2.191700 1.104472 13 H 2.157060 3.448318 3.863264 3.319407 2.225619 14 H 4.751869 4.630331 3.497003 2.132018 2.771807 15 S 3.029787 2.679755 3.041585 2.680874 1.879196 16 O 4.266404 3.585524 3.452124 2.961081 2.694065 17 O 2.375402 1.443963 2.409793 2.945361 2.683225 18 H 4.797356 4.272016 2.800139 2.130835 3.500774 19 H 3.948593 2.769256 2.130742 3.500572 4.614409 6 7 8 9 10 6 C 0.000000 7 H 4.795041 0.000000 8 H 2.161248 5.162684 0.000000 9 H 3.379367 3.775498 2.502772 0.000000 10 C 4.106179 1.082033 4.235110 2.693646 0.000000 11 C 3.579337 2.822027 5.079875 4.689078 3.026753 12 H 2.188423 4.988105 4.323320 4.851765 4.661734 13 H 1.083051 5.708403 2.601493 4.344064 5.085462 14 H 3.950977 3.857540 5.729603 5.614485 4.106327 15 S 2.682190 4.887163 3.992424 3.580362 4.232362 16 O 3.896743 4.794265 5.281795 4.401054 4.376669 17 O 2.852449 4.329518 3.151822 2.012696 3.417476 18 H 4.473577 2.241814 5.703514 5.013980 2.818683 19 H 4.748331 1.804234 4.399308 2.501768 1.081046 11 12 13 14 15 11 C 0.000000 12 H 2.663696 0.000000 13 H 4.240798 2.462301 0.000000 14 H 1.079887 2.481601 4.403437 0.000000 15 S 3.700217 2.484894 3.482897 4.051304 0.000000 16 O 3.560436 3.027288 4.703275 3.826278 1.455803 17 O 4.185998 3.674069 3.847169 4.882854 1.702049 18 H 1.080677 3.744088 5.176756 1.801291 4.545148 19 H 4.107304 5.587574 5.735667 5.186605 4.856299 16 17 18 19 16 O 0.000000 17 O 2.610463 0.000000 18 H 4.247905 4.794691 0.000000 19 H 5.065900 3.711489 3.856466 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.141320 -1.910369 0.862988 2 6 0 -0.460441 -1.403889 -0.528215 3 6 0 -1.376405 -0.188285 -0.409093 4 6 0 -0.851654 0.823115 0.542246 5 6 0 0.458060 0.401677 1.164082 6 6 0 0.347976 -0.985611 1.704485 7 1 0 -3.173152 0.766806 -1.038344 8 1 0 -0.295508 -2.954700 1.088358 9 1 0 -0.820879 -2.179955 -1.232766 10 6 0 -2.510430 -0.086091 -1.102842 11 6 0 -1.441044 1.987342 0.825505 12 1 0 0.847609 1.136884 1.890429 13 1 0 0.655367 -1.171215 2.726279 14 1 0 -1.033952 2.711003 1.515974 15 16 0 1.630448 0.256220 -0.297331 16 8 0 1.562491 1.514157 -1.026946 17 8 0 0.788728 -0.977485 -1.113695 18 1 0 -2.367962 2.310683 0.373691 19 1 0 -2.856882 -0.839745 -1.796123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576673 1.1198672 0.9688683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8224405909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000199 -0.000039 -0.001305 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323587813165E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000000246 0.000008341 -0.000031487 2 6 -0.000036889 -0.000025500 0.000062047 3 6 0.000018643 -0.000000716 -0.000014913 4 6 -0.000009338 0.000011066 -0.000029372 5 6 0.000019398 -0.000030662 -0.000000930 6 6 0.000005372 0.000001451 0.000018269 7 1 -0.000001221 0.000001250 0.000001856 8 1 0.000003402 -0.000006177 -0.000003815 9 1 -0.000003847 -0.000004320 0.000011231 10 6 0.000012643 0.000013802 -0.000017676 11 6 0.000008735 -0.000000352 0.000002760 12 1 -0.000006568 0.000000091 0.000015189 13 1 -0.000000964 0.000005187 0.000001497 14 1 0.000002116 0.000003156 0.000000172 15 16 -0.000002577 -0.000039446 0.000035208 16 8 0.000002511 0.000082001 -0.000011091 17 8 -0.000002838 -0.000012066 -0.000046824 18 1 -0.000003618 -0.000000894 0.000002348 19 1 -0.000004714 -0.000006210 0.000005532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082001 RMS 0.000020372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080101 RMS 0.000013336 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.00D-07 DEPred=-3.47D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01183 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03745 0.04960 0.05282 0.05393 0.06938 Eigenvalues --- 0.08020 0.08233 0.10616 0.11447 0.12220 Eigenvalues --- 0.13622 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17759 0.20637 0.21738 Eigenvalues --- 0.25011 0.25046 0.28144 0.28689 0.29758 Eigenvalues --- 0.31309 0.32186 0.32782 0.33182 0.33629 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37603 0.51864 0.58408 0.59065 Eigenvalues --- 0.94127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.31138604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52876 -0.54024 -0.17685 0.23589 -0.04756 Iteration 1 RMS(Cart)= 0.00076302 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R4 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72869 0.00003 0.00012 0.00000 0.00012 2.72881 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R16 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75107 0.00008 0.00008 0.00005 0.00013 2.75120 R20 3.21641 0.00003 0.00024 0.00003 0.00027 3.21667 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00004 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A4 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A5 2.00232 -0.00001 -0.00020 0.00002 -0.00018 2.00214 A6 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A7 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A8 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A9 1.80323 0.00000 0.00018 -0.00006 0.00012 1.80334 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A16 1.92250 0.00001 0.00001 0.00004 0.00006 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00019 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A22 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A26 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A27 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.86894 -0.00002 -0.00011 -0.00008 -0.00020 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94212 0.00002 0.00003 0.00007 0.00011 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D2 3.09575 0.00000 0.00028 -0.00010 0.00018 3.09593 D3 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D4 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D5 -0.02055 0.00000 0.00020 0.00008 0.00028 -0.02028 D6 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D7 0.03637 -0.00001 -0.00016 0.00009 -0.00006 0.03631 D8 -3.11203 -0.00001 -0.00008 0.00001 -0.00007 -3.11209 D9 -3.13255 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D10 0.00223 0.00000 0.00000 -0.00018 -0.00017 0.00206 D11 0.88087 -0.00001 -0.00062 -0.00020 -0.00082 0.88005 D12 -2.26319 -0.00001 -0.00127 -0.00007 -0.00133 -2.26452 D13 -3.13973 -0.00001 -0.00066 -0.00006 -0.00072 -3.14045 D14 -0.00060 0.00000 -0.00131 0.00007 -0.00124 -0.00184 D15 -1.13907 -0.00003 -0.00068 -0.00019 -0.00087 -1.13994 D16 2.00005 -0.00002 -0.00133 -0.00006 -0.00139 1.99867 D17 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D18 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D19 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D20 -0.00324 0.00000 0.00063 0.00021 0.00084 -0.00240 D21 3.12694 0.00001 0.00032 0.00048 0.00080 3.12774 D22 3.14092 0.00000 0.00131 0.00007 0.00138 -3.14088 D23 -0.01208 0.00000 0.00099 0.00034 0.00133 -0.01075 D24 -3.13687 0.00000 0.00044 -0.00007 0.00037 -3.13651 D25 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D26 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D27 3.12997 0.00001 -0.00016 0.00024 0.00008 3.13004 D28 -0.87231 0.00001 -0.00039 -0.00006 -0.00046 -0.87277 D29 -3.12002 0.00001 -0.00019 -0.00011 -0.00030 -3.12032 D30 1.08002 0.00002 -0.00020 -0.00009 -0.00029 1.07974 D31 2.28037 0.00000 -0.00009 -0.00033 -0.00041 2.27996 D32 0.03267 0.00000 0.00012 -0.00038 -0.00025 0.03241 D33 -2.05048 0.00002 0.00011 -0.00036 -0.00024 -2.05072 D34 -3.13189 0.00000 0.00019 0.00003 0.00023 -3.13166 D35 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D36 -0.00282 0.00001 -0.00016 0.00033 0.00018 -0.00265 D37 3.11975 0.00001 0.00016 0.00000 0.00016 3.11991 D38 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D39 -2.24983 -0.00001 0.00004 -0.00004 0.00001 -2.24982 D40 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D41 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D42 -1.05814 0.00001 0.00020 -0.00004 0.00016 -1.05798 D43 2.08979 0.00001 0.00013 0.00004 0.00016 2.08995 D44 0.92336 0.00000 -0.00025 -0.00003 -0.00027 0.92309 D45 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D46 2.94240 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D47 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D48 -1.19463 0.00001 -0.00020 0.00007 -0.00014 -1.19477 D49 3.08463 0.00000 -0.00022 0.00000 -0.00022 3.08441 D50 0.06167 0.00000 0.00024 0.00012 0.00036 0.06203 D51 -1.88259 0.00002 0.00034 0.00018 0.00052 -1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.000763 0.001200 YES Predicted change in Energy=-7.374824D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463884 -1.975232 0.601081 2 6 0 -0.680452 -1.242627 -0.706592 3 6 0 -1.430809 0.056335 -0.422881 4 6 0 -0.800866 0.846461 0.664410 5 6 0 0.426861 0.171703 1.227560 6 6 0 0.122514 -1.249894 1.566858 7 1 0 -3.069418 1.321969 -0.922507 8 1 0 -0.759236 -3.010756 0.676400 9 1 0 -1.123039 -1.858414 -1.514975 10 6 0 -2.523732 0.405074 -1.102334 11 6 0 -1.238842 2.028095 1.105951 12 1 0 0.892137 0.740319 2.052249 13 1 0 0.378385 -1.614784 2.553963 14 1 0 -0.756829 2.587896 1.893640 15 16 0 1.604228 0.075662 -0.233839 16 8 0 1.718993 1.420594 -0.779319 17 8 0 0.627526 -0.909734 -1.219994 18 1 0 -2.104219 2.531843 0.699467 19 1 0 -2.949403 -0.191886 -1.896760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471984 1.526705 0.000000 4 C 2.842449 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842201 2.462062 1.492879 7 H 4.470085 3.511542 2.129905 2.809046 4.262613 8 H 1.079452 2.246142 3.326631 3.857461 3.440734 9 H 2.219420 1.108404 2.225681 3.488533 3.747675 10 C 3.579169 2.503839 1.333325 2.506885 3.766812 11 C 4.108781 3.780838 2.502403 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863603 3.319454 2.225585 14 H 4.751700 4.630329 3.497044 2.132027 2.771781 15 S 3.029908 2.679766 3.040980 2.680571 1.879123 16 O 4.266391 3.585440 3.451016 2.960350 2.693863 17 O 2.375452 1.444024 2.409444 2.945420 2.683336 18 H 4.797302 4.272089 2.800230 2.130838 3.500787 19 H 3.949346 2.769240 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 4.795816 0.000000 8 H 2.161257 5.163908 0.000000 9 H 3.379259 3.775479 2.502473 0.000000 10 C 4.106838 1.082038 4.236182 2.693621 0.000000 11 C 3.579237 2.822103 5.079819 4.689096 3.026824 12 H 2.188349 4.988127 4.323258 4.851745 4.661753 13 H 1.083048 5.709441 2.601570 4.343949 5.086317 14 H 3.950780 3.857632 5.729449 5.614484 4.106399 15 S 2.682366 4.885746 3.992552 3.580495 4.231176 16 O 3.896768 4.791567 5.281818 4.401163 4.374510 17 O 2.852593 4.328555 3.151779 2.012830 3.416576 18 H 4.473505 2.241920 5.703501 5.014063 2.818798 19 H 4.748968 1.804253 4.400455 2.501735 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240605 2.462147 0.000000 14 H 1.079892 2.481489 4.403096 0.000000 15 S 3.700011 2.484963 3.483122 4.051182 0.000000 16 O 3.559788 3.027250 4.703352 3.825833 1.455872 17 O 4.186190 3.674270 3.847326 4.883089 1.702190 18 H 1.080680 3.744026 5.176582 1.801291 4.544938 19 H 4.107384 5.587585 5.736528 5.186685 4.855146 16 17 18 19 16 O 0.000000 17 O 2.610732 0.000000 18 H 4.247191 4.794915 0.000000 19 H 5.063862 3.710490 3.856609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.139609 -1.910894 0.862734 2 6 0 -0.459715 -1.404295 -0.528132 3 6 0 -1.376084 -0.189026 -0.408880 4 6 0 -0.851962 0.822204 0.542980 5 6 0 0.458296 0.401433 1.164211 6 6 0 0.349395 -0.986055 1.704310 7 1 0 -3.172467 0.766156 -1.039061 8 1 0 -0.292865 -2.955437 1.087812 9 1 0 -0.820055 -2.180532 -1.232525 10 6 0 -2.509632 -0.086673 -1.103393 11 6 0 -1.442168 1.985791 0.827170 12 1 0 0.847541 1.136673 1.890728 13 1 0 0.657333 -1.171664 2.725934 14 1 0 -1.035357 2.709397 1.517870 15 16 0 1.629879 0.257553 -0.297910 16 8 0 1.560079 1.515808 -1.026940 17 8 0 0.788907 -0.976902 -1.114206 18 1 0 -2.369546 2.308646 0.375947 19 1 0 -2.855661 -0.840242 -1.796983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572614 1.1201243 0.9691575 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268237779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000130 -0.000354 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323588812297E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 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 0.000001506 0.000006329 -0.000007957 2 6 -0.000015813 -0.000003700 0.000016608 3 6 -0.000002400 0.000003339 0.000001071 4 6 -0.000008806 0.000005862 -0.000013492 5 6 -0.000001875 -0.000008605 0.000015812 6 6 0.000003694 0.000006939 0.000001686 7 1 0.000003266 0.000001192 -0.000002026 8 1 0.000000989 -0.000003448 0.000001103 9 1 -0.000000766 -0.000001347 -0.000002795 10 6 -0.000002676 -0.000000417 0.000005125 11 6 0.000004010 -0.000002464 -0.000001174 12 1 -0.000002386 -0.000000561 0.000000815 13 1 -0.000000866 -0.000000519 -0.000000470 14 1 -0.000001521 -0.000001335 0.000001419 15 16 0.000001110 -0.000028172 -0.000014492 16 8 0.000002806 0.000025867 -0.000002076 17 8 0.000019529 0.000001718 0.000000653 18 1 -0.000000729 -0.000000700 0.000000278 19 1 0.000000926 0.000000024 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028172 RMS 0.000007874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024895 RMS 0.000003973 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.99D-08 DEPred=-7.37D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.01D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01198 0.01228 0.01321 0.01762 Eigenvalues --- 0.01898 0.02055 0.02897 0.02955 0.02996 Eigenvalues --- 0.03849 0.04960 0.05277 0.05323 0.07018 Eigenvalues --- 0.07160 0.08249 0.09999 0.11240 0.11806 Eigenvalues --- 0.13321 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17901 0.20686 0.22407 Eigenvalues --- 0.24953 0.25057 0.28107 0.28692 0.29819 Eigenvalues --- 0.31374 0.31947 0.32793 0.33195 0.33912 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36059 0.37618 0.51678 0.58433 0.59217 Eigenvalues --- 0.91232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.13643367D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09695 -0.08890 -0.03540 0.03115 -0.00381 Iteration 1 RMS(Cart)= 0.00008104 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A2 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A4 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A5 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A8 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A9 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A10 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A19 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A26 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D2 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D3 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D4 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D5 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D6 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.11209 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D9 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 0.88005 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D12 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D13 -3.14045 0.00000 -0.00001 -0.00001 -0.00002 -3.14047 D14 -0.00184 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D15 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D16 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D17 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D18 0.99934 0.00000 0.00002 0.00000 0.00001 0.99936 D19 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D20 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D21 3.12774 0.00000 -0.00004 0.00013 0.00009 3.12783 D22 -3.14088 0.00000 0.00002 0.00008 0.00010 -3.14078 D23 -0.01075 0.00000 -0.00001 0.00018 0.00017 -0.01057 D24 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D25 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D26 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D27 3.13004 0.00000 -0.00001 -0.00003 -0.00004 3.13000 D28 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D29 -3.12032 0.00000 0.00004 -0.00002 0.00002 -3.12029 D30 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07975 D31 2.27996 0.00000 0.00006 -0.00012 -0.00005 2.27990 D32 0.03241 0.00000 0.00007 -0.00011 -0.00005 0.03236 D33 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D34 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D35 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D36 -0.00265 0.00000 0.00002 -0.00004 -0.00003 -0.00267 D37 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D38 0.88543 0.00000 -0.00002 0.00000 -0.00001 0.88542 D39 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D40 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D41 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D42 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D43 2.08995 0.00000 0.00001 -0.00001 0.00001 2.08996 D44 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D45 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D46 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D47 0.93816 0.00000 -0.00002 0.00000 -0.00001 0.93815 D48 -1.19477 0.00000 0.00002 0.00004 0.00005 -1.19471 D49 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.152972D-09 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(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.082 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0807 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7477 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7968 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3284 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3675 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.324 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,15) 104.0189 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.822 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.3897 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.5601 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6087 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4198 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0713 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.2816 -DE/DX = 0.0 ! ! A34 A(2,17,15) 116.5648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.5596 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2676 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1617 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -114.9856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4233 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7477 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1053 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -65.3138 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 114.5152 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 57.2581 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1376 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2061 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9594 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.6158 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -179.7086 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.4673 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 0.097 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0061 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.7809 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 61.8644 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6319 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8571 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -117.4976 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.431 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) -0.5218 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1516 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9053 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6584 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 52.8889 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -61.9325 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) 168.5741 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 53.7527 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -68.455 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 176.7235 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) 3.554 -DE/DX = 0.0 ! ! D51 D(16,15,17,2) -107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463884 -1.975232 0.601081 2 6 0 -0.680452 -1.242627 -0.706592 3 6 0 -1.430809 0.056335 -0.422881 4 6 0 -0.800866 0.846461 0.664410 5 6 0 0.426861 0.171703 1.227560 6 6 0 0.122514 -1.249894 1.566858 7 1 0 -3.069418 1.321969 -0.922507 8 1 0 -0.759236 -3.010756 0.676400 9 1 0 -1.123039 -1.858414 -1.514975 10 6 0 -2.523732 0.405074 -1.102334 11 6 0 -1.238842 2.028095 1.105951 12 1 0 0.892137 0.740319 2.052249 13 1 0 0.378385 -1.614784 2.553963 14 1 0 -0.756829 2.587896 1.893640 15 16 0 1.604228 0.075662 -0.233839 16 8 0 1.718993 1.420594 -0.779319 17 8 0 0.627526 -0.909734 -1.219994 18 1 0 -2.104219 2.531843 0.699467 19 1 0 -2.949403 -0.191886 -1.896760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471984 1.526705 0.000000 4 C 2.842449 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842201 2.462062 1.492879 7 H 4.470085 3.511542 2.129905 2.809046 4.262613 8 H 1.079452 2.246142 3.326631 3.857461 3.440734 9 H 2.219420 1.108404 2.225681 3.488533 3.747675 10 C 3.579169 2.503839 1.333325 2.506885 3.766812 11 C 4.108781 3.780838 2.502403 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863603 3.319454 2.225585 14 H 4.751700 4.630329 3.497044 2.132027 2.771781 15 S 3.029908 2.679766 3.040980 2.680571 1.879123 16 O 4.266391 3.585440 3.451016 2.960350 2.693863 17 O 2.375452 1.444024 2.409444 2.945420 2.683336 18 H 4.797302 4.272089 2.800230 2.130838 3.500787 19 H 3.949346 2.769240 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 4.795816 0.000000 8 H 2.161257 5.163908 0.000000 9 H 3.379259 3.775479 2.502473 0.000000 10 C 4.106838 1.082038 4.236182 2.693621 0.000000 11 C 3.579237 2.822103 5.079819 4.689096 3.026824 12 H 2.188349 4.988127 4.323258 4.851745 4.661753 13 H 1.083048 5.709441 2.601570 4.343949 5.086317 14 H 3.950780 3.857632 5.729449 5.614484 4.106399 15 S 2.682366 4.885746 3.992552 3.580495 4.231176 16 O 3.896768 4.791567 5.281818 4.401163 4.374510 17 O 2.852593 4.328555 3.151779 2.012830 3.416576 18 H 4.473505 2.241920 5.703501 5.014063 2.818798 19 H 4.748968 1.804253 4.400455 2.501735 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240605 2.462147 0.000000 14 H 1.079892 2.481489 4.403096 0.000000 15 S 3.700011 2.484963 3.483122 4.051182 0.000000 16 O 3.559788 3.027250 4.703352 3.825833 1.455872 17 O 4.186190 3.674270 3.847326 4.883089 1.702190 18 H 1.080680 3.744026 5.176582 1.801291 4.544938 19 H 4.107384 5.587585 5.736528 5.186685 4.855146 16 17 18 19 16 O 0.000000 17 O 2.610732 0.000000 18 H 4.247191 4.794915 0.000000 19 H 5.063862 3.710490 3.856609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.139609 -1.910894 0.862734 2 6 0 -0.459715 -1.404295 -0.528132 3 6 0 -1.376084 -0.189026 -0.408880 4 6 0 -0.851962 0.822204 0.542980 5 6 0 0.458296 0.401433 1.164211 6 6 0 0.349395 -0.986055 1.704310 7 1 0 -3.172467 0.766156 -1.039061 8 1 0 -0.292865 -2.955437 1.087812 9 1 0 -0.820055 -2.180532 -1.232525 10 6 0 -2.509632 -0.086673 -1.103393 11 6 0 -1.442168 1.985791 0.827170 12 1 0 0.847541 1.136673 1.890728 13 1 0 0.657333 -1.171664 2.725934 14 1 0 -1.035357 2.709397 1.517870 15 16 0 1.629879 0.257553 -0.297910 16 8 0 1.560079 1.515808 -1.026940 17 8 0 0.788907 -0.976902 -1.114206 18 1 0 -2.369546 2.308646 0.375947 19 1 0 -2.855661 -0.840242 -1.796983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572614 1.1201243 0.9691575 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14309 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 15 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 29 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 40 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 41 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 42 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 44 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 45 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 46 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 48 16 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 49 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 50 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 51 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 52 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34534 53 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 54 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 55 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX 0.05509 0.08621 -0.09387 -0.02393 0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 19 1PY 0.07350 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05007 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11195 -0.21339 0.12158 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 39 15 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 40 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 41 1PY 0.12331 -0.07303 -0.15269 -0.02175 0.03154 42 1PZ -0.08711 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0.83930 26 8 H 1S 0.83581 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 S 1S 1.85370 40 1PX 1.03372 41 1PY 0.76810 42 1PZ 0.80303 43 1D 0 0.06488 44 1D+1 0.05177 45 1D-1 0.06994 46 1D+2 0.08304 47 1D-2 0.09435 48 16 O 1S 1.88300 49 1PX 1.73934 50 1PY 1.41170 51 1PZ 1.61867 52 17 O 1S 1.88038 53 1PX 1.42523 54 1PY 1.61762 55 1PZ 1.64917 56 18 H 1S 0.83723 57 19 H 1S 0.84308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.160702 8 H 0.164195 9 H 0.148924 10 C -0.311785 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.160813 15 S 1.177460 16 O -0.652713 17 O -0.572395 18 H 0.162771 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 10 C 0.005834 11 C -0.036530 15 S 1.177460 16 O -0.652713 17 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268237779D+02 E-N=-6.337254874104D+02 KE=-3.453672759702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847362 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194829 34 V 0.041620 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213125 45 V 0.202662 -0.185796 46 V 0.203841 -0.172918 47 V 0.204274 -0.195072 48 V 0.206949 -0.169117 49 V 0.209804 -0.164201 50 V 0.211839 -0.215107 51 V 0.213486 -0.223920 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122764 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672759702D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|18-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.4638843507,-1.9752316732,0.60 10808094|C,-0.6804523501,-1.2426270874,-0.7065922686|C,-1.4308093101,0 .056334714,-0.4228810295|C,-0.8008661844,0.8464613281,0.6644096812|C,0 .4268614177,0.1717029953,1.2275601786|C,0.1225138534,-1.2498939864,1.5 668577245|H,-3.0694182617,1.3219688061,-0.9225073538|H,-0.7592357774,- 3.0107560177,0.6763996071|H,-1.1230388928,-1.858413719,-1.5149752766|C ,-2.5237319759,0.4050741807,-1.1023338552|C,-1.2388422999,2.0280952872 ,1.1059509539|H,0.8921372711,0.7403190414,2.0522487186|H,0.3783853302, -1.6147835002,2.5539634599|H,-0.7568288056,2.587895724,1.8936396205|S, 1.604227887,0.0756618198,-0.2338394361|O,1.7189933789,1.4205944024,-0. 7793189471|O,0.6275259412,-0.9097335612,-1.219993525|H,-2.1042187347,2 .5318434887,0.6994665549|H,-2.9494031362,-0.1918862427,-1.8967596169|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.660e-009|RMSF= 7.874e-006|Dipole=-0.4069302,-0.7350807,1.2793215|PG=C01 [X(C8H8O2S1)] ||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 21:38:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4638843507,-1.9752316732,0.6010808094 C,0,-0.6804523501,-1.2426270874,-0.7065922686 C,0,-1.4308093101,0.056334714,-0.4228810295 C,0,-0.8008661844,0.8464613281,0.6644096812 C,0,0.4268614177,0.1717029953,1.2275601786 C,0,0.1225138534,-1.2498939864,1.5668577245 H,0,-3.0694182617,1.3219688061,-0.9225073538 H,0,-0.7592357774,-3.0107560177,0.6763996071 H,0,-1.1230388928,-1.858413719,-1.5149752766 C,0,-2.5237319759,0.4050741807,-1.1023338552 C,0,-1.2388422999,2.0280952872,1.1059509539 H,0,0.8921372711,0.7403190414,2.0522487186 H,0,0.3783853302,-1.6147835002,2.5539634599 H,0,-0.7568288056,2.587895724,1.8936396205 S,0,1.604227887,0.0756618198,-0.2338394361 O,0,1.7189933789,1.4205944024,-0.7793189471 O,0,0.6275259412,-0.9097335612,-1.219993525 H,0,-2.1042187347,2.5318434887,0.6994665549 H,0,-2.9494031362,-0.1918862427,-1.8967596169 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(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.082 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9744 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0238 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.9837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7477 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.714 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.7968 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.3284 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 108.3675 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 103.324 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1547 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.0138 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 104.0189 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 104.822 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.6726 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.3897 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.5601 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6087 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.4198 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.0713 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.2816 calculate D2E/DX2 analytically ! ! A34 A(2,17,15) 116.5648 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.3835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 63.5596 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.2676 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.1617 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -114.9856 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.3099 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -179.4918 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.4233 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -129.7477 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -179.9343 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -0.1053 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -65.3138 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 114.5152 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -59.7406 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 57.2581 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 178.9076 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1376 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.2061 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -179.9594 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.6158 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -179.7086 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -0.4673 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 0.097 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.3383 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.0061 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -178.7809 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 61.8644 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 130.6319 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 1.8571 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,15) -117.4976 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -179.431 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) -0.5218 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -0.1516 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) 178.7576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -128.9053 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 178.9784 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -0.6584 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,1) -60.6176 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,13) 119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,15,16) 52.8889 calculate D2E/DX2 analytically ! ! D45 D(4,5,15,17) -61.9325 calculate D2E/DX2 analytically ! ! D46 D(6,5,15,16) 168.5741 calculate D2E/DX2 analytically ! ! D47 D(6,5,15,17) 53.7527 calculate D2E/DX2 analytically ! ! D48 D(12,5,15,16) -68.455 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,17) 176.7235 calculate D2E/DX2 analytically ! ! D50 D(5,15,17,2) 3.554 calculate D2E/DX2 analytically ! ! D51 D(16,15,17,2) -107.835 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 -0.463884 -1.975232 0.601081 2 6 0 -0.680452 -1.242627 -0.706592 3 6 0 -1.430809 0.056335 -0.422881 4 6 0 -0.800866 0.846461 0.664410 5 6 0 0.426861 0.171703 1.227560 6 6 0 0.122514 -1.249894 1.566858 7 1 0 -3.069418 1.321969 -0.922507 8 1 0 -0.759236 -3.010756 0.676400 9 1 0 -1.123039 -1.858414 -1.514975 10 6 0 -2.523732 0.405074 -1.102334 11 6 0 -1.238842 2.028095 1.105951 12 1 0 0.892137 0.740319 2.052249 13 1 0 0.378385 -1.614784 2.553963 14 1 0 -0.756829 2.587896 1.893640 15 16 0 1.604228 0.075662 -0.233839 16 8 0 1.718993 1.420594 -0.779319 17 8 0 0.627526 -0.909734 -1.219994 18 1 0 -2.104219 2.531843 0.699467 19 1 0 -2.949403 -0.191886 -1.896760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471984 1.526705 0.000000 4 C 2.842449 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842201 2.462062 1.492879 7 H 4.470085 3.511542 2.129905 2.809046 4.262613 8 H 1.079452 2.246142 3.326631 3.857461 3.440734 9 H 2.219420 1.108404 2.225681 3.488533 3.747675 10 C 3.579169 2.503839 1.333325 2.506885 3.766812 11 C 4.108781 3.780838 2.502403 1.335305 2.497108 12 H 3.364357 3.743837 3.462684 2.191717 1.104499 13 H 2.157103 3.448313 3.863603 3.319454 2.225585 14 H 4.751700 4.630329 3.497044 2.132027 2.771781 15 S 3.029908 2.679766 3.040980 2.680571 1.879123 16 O 4.266391 3.585440 3.451016 2.960350 2.693863 17 O 2.375452 1.444024 2.409444 2.945420 2.683336 18 H 4.797302 4.272089 2.800230 2.130838 3.500787 19 H 3.949346 2.769240 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 4.795816 0.000000 8 H 2.161257 5.163908 0.000000 9 H 3.379259 3.775479 2.502473 0.000000 10 C 4.106838 1.082038 4.236182 2.693621 0.000000 11 C 3.579237 2.822103 5.079819 4.689096 3.026824 12 H 2.188349 4.988127 4.323258 4.851745 4.661753 13 H 1.083048 5.709441 2.601570 4.343949 5.086317 14 H 3.950780 3.857632 5.729449 5.614484 4.106399 15 S 2.682366 4.885746 3.992552 3.580495 4.231176 16 O 3.896768 4.791567 5.281818 4.401163 4.374510 17 O 2.852593 4.328555 3.151779 2.012830 3.416576 18 H 4.473505 2.241920 5.703501 5.014063 2.818798 19 H 4.748968 1.804253 4.400455 2.501735 1.081050 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240605 2.462147 0.000000 14 H 1.079892 2.481489 4.403096 0.000000 15 S 3.700011 2.484963 3.483122 4.051182 0.000000 16 O 3.559788 3.027250 4.703352 3.825833 1.455872 17 O 4.186190 3.674270 3.847326 4.883089 1.702190 18 H 1.080680 3.744026 5.176582 1.801291 4.544938 19 H 4.107384 5.587585 5.736528 5.186685 4.855146 16 17 18 19 16 O 0.000000 17 O 2.610732 0.000000 18 H 4.247191 4.794915 0.000000 19 H 5.063862 3.710490 3.856609 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.139609 -1.910894 0.862734 2 6 0 -0.459715 -1.404295 -0.528132 3 6 0 -1.376084 -0.189026 -0.408880 4 6 0 -0.851962 0.822204 0.542980 5 6 0 0.458296 0.401433 1.164211 6 6 0 0.349395 -0.986055 1.704310 7 1 0 -3.172467 0.766156 -1.039061 8 1 0 -0.292865 -2.955437 1.087812 9 1 0 -0.820055 -2.180532 -1.232525 10 6 0 -2.509632 -0.086673 -1.103393 11 6 0 -1.442168 1.985791 0.827170 12 1 0 0.847541 1.136673 1.890728 13 1 0 0.657333 -1.171664 2.725934 14 1 0 -1.035357 2.709397 1.517870 15 16 0 1.629879 0.257553 -0.297910 16 8 0 1.560079 1.515808 -1.026940 17 8 0 0.788907 -0.976902 -1.114206 18 1 0 -2.369546 2.308646 0.375947 19 1 0 -2.855661 -0.840242 -1.796983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572614 1.1201243 0.9691575 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.263821991981 -3.611066777185 1.630331344683 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.868736358395 -2.653732406885 -0.998024698825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.600422004163 -0.357208123414 -0.772671675899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.609974661328 1.553741291870 1.026083151780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.866053827840 0.758597524398 2.200039211381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.660261020031 -1.863373652554 3.220679563952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.995094483228 1.447825678729 -1.963541562451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.553435029493 -5.584965696728 2.055665858074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.549679639513 -4.120608347734 -2.329135320949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -4.742517877425 -0.163788485923 -2.085109724333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.725302091956 3.752601006733 1.563125286779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.601619444122 2.147999972499 3.572958307594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 1.242179727348 -2.214124337288 5.151269154267 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.956540260165 5.120017891957 2.868358677459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.080024818597 0.486704566647 -0.562968211231 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.948121315142 2.864462072823 -1.940635246130 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 1.490819109395 -1.846077288108 -2.105543386368 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.477792702409 4.362708961408 0.710436598627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.396416726239 -1.587827729159 -3.395806030048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268237779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo extra ex3 opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.323588812345E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14309 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 15 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 26 8 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 27 9 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 28 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 29 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 30 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 31 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 32 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 33 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 34 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 35 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 36 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 37 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 38 14 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 39 15 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 40 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 41 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 42 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 43 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 44 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 45 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 46 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 47 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 48 16 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 49 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 50 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 51 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 52 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34534 53 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 54 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 55 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 57 19 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX 0.05509 0.08621 -0.09387 -0.02393 0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 19 1PY 0.07350 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 26 8 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 27 9 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05007 28 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 29 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 30 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 31 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 32 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 33 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 34 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 35 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 36 12 H 1S -0.10485 -0.11195 -0.21339 0.12158 0.08072 37 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 38 14 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 39 15 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 40 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 41 1PY 0.12331 -0.07303 -0.15269 -0.02175 0.03154 42 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 43 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 44 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 45 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 46 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 47 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 48 16 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 49 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 50 1PY 0.00708 -0.02070 -0.10728 -0.07445 0.07162 51 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 52 17 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 53 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 54 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 55 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 56 18 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 57 19 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.07378 0.04114 0.12628 0.07901 -0.01368 2 1PX 0.09095 -0.13082 -0.02203 0.11024 -0.12047 3 1PY 0.35217 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1PY 0.76810 42 1PZ 0.00000 0.80303 43 1D 0 0.00000 0.00000 0.06488 44 1D+1 0.00000 0.00000 0.00000 0.05177 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.06994 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.08304 47 1D-2 0.00000 0.09435 48 16 O 1S 0.00000 0.00000 1.88300 49 1PX 0.00000 0.00000 0.00000 1.73934 50 1PY 0.00000 0.00000 0.00000 0.00000 1.41170 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.61867 52 17 O 1S 0.00000 1.88038 53 1PX 0.00000 0.00000 1.42523 54 1PY 0.00000 0.00000 0.00000 1.61762 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64917 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83723 57 19 H 1S 0.00000 0.84308 Gross orbital populations: 1 1 1 C 1S 1.12912 2 1PX 1.03393 3 1PY 1.07395 4 1PZ 1.01317 5 2 C 1S 1.10019 6 1PX 0.81678 7 1PY 0.97643 8 1PZ 0.95004 9 3 C 1S 1.10902 10 1PX 0.97873 11 1PY 0.97778 12 1PZ 0.98159 13 4 C 1S 1.08586 14 1PX 0.92592 15 1PY 0.95255 16 1PZ 0.94797 17 5 C 1S 1.13437 18 1PX 1.08974 19 1PY 1.06049 20 1PZ 1.13005 21 6 C 1S 1.10956 22 1PX 0.99174 23 1PY 0.94888 24 1PZ 1.04550 25 7 H 1S 0.83930 26 8 H 1S 0.83581 27 9 H 1S 0.85108 28 10 C 1S 1.12114 29 1PX 1.03337 30 1PY 1.12303 31 1PZ 1.03425 32 11 C 1S 1.12038 33 1PX 1.10700 34 1PY 1.04192 35 1PZ 1.09081 36 12 H 1S 0.82108 37 13 H 1S 0.85033 38 14 H 1S 0.83919 39 15 S 1S 1.85370 40 1PX 1.03372 41 1PY 0.76810 42 1PZ 0.80303 43 1D 0 0.06488 44 1D+1 0.05177 45 1D-1 0.06994 46 1D+2 0.08304 47 1D-2 0.09435 48 16 O 1S 1.88300 49 1PX 1.73934 50 1PY 1.41170 51 1PZ 1.61867 52 17 O 1S 1.88038 53 1PX 1.42523 54 1PY 1.61762 55 1PZ 1.64917 56 18 H 1S 0.83723 57 19 H 1S 0.84308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835805 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311785 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821077 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839187 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822540 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.160702 8 H 0.164195 9 H 0.148924 10 C -0.311785 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.160813 15 S 1.177460 16 O -0.652713 17 O -0.572395 18 H 0.162771 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 10 C 0.005834 11 C -0.036530 15 S 1.177460 16 O -0.652713 17 O -0.572395 APT charges: 1 1 C -0.365460 2 C 0.368577 3 C -0.046814 4 C 0.177799 5 C -0.547229 6 C -0.051667 7 H 0.170109 8 H 0.202666 9 H 0.104675 10 C -0.393364 11 C -0.468797 12 H 0.170822 13 H 0.173206 14 H 0.205941 15 S 1.409616 16 O -0.714674 17 O -0.772970 18 H 0.175469 19 H 0.202104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 2 C 0.473252 3 C -0.046814 4 C 0.177799 5 C -0.376407 6 C 0.121540 10 C -0.021152 11 C -0.087387 15 S 1.409616 16 O -0.714674 17 O -0.772970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268237779D+02 E-N=-6.337254874554D+02 KE=-3.453672759875D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847362 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041620 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213125 45 V 0.202662 -0.185796 46 V 0.203841 -0.172918 47 V 0.204274 -0.195072 48 V 0.206949 -0.169117 49 V 0.209804 -0.164201 50 V 0.211839 -0.215106 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122764 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672759875D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.808 Approx polarizability: 63.263 7.821 92.942 9.998 9.843 63.872 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 --- -1.5160 -0.7597 -0.0898 0.1481 0.2650 0.7384 Low frequencies --- 55.6703 111.0945 177.5278 Diagonal vibrational polarizability: 31.2514802 11.5906461 24.4037170 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 -- 55.6703 111.0945 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 2 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 3 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 4 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 5 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 6 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 7 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 8 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 9 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 10 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 11 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 12 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 13 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 14 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 15 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 16 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 17 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 19 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 4 5 6 A A A Frequencies -- 226.3984 293.3062 302.7520 Red. masses -- 7.0801 6.4212 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5740 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 2 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 3 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 4 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 5 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 6 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 7 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 8 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 11 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 12 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 13 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 14 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 15 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 16 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 17 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 18 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 19 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 7 8 9 A A A Frequencies -- 345.4409 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 35.0482 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 2 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 3 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 4 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 5 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 6 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 7 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 8 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 11 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 12 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 13 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 14 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 15 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 16 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 10 11 12 A A A Frequencies -- 445.4350 470.6336 512.2412 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9503 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 2 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 3 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 4 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 5 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 6 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 7 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 8 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 11 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 12 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 13 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 14 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 15 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 16 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 17 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 19 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2675 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1199 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 2 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 3 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 0.05 0.03 -0.04 4 6 0.15 -0.05 0.00 0.00 -0.05 0.06 0.03 0.03 -0.05 5 6 0.14 0.06 0.07 0.04 0.10 0.02 0.02 0.00 -0.04 6 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 -0.02 0.00 -0.02 7 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 8 1 0.32 0.02 -0.19 0.08 0.04 0.01 0.11 -0.07 0.03 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 10 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 0.01 0.00 0.01 11 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 12 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 -0.02 -0.02 13 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 14 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 -0.07 -0.05 0.10 15 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 16 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 0.02 0.02 -0.04 19 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 0.34 0.29 -0.47 16 17 18 A A A Frequencies -- 630.4322 698.0355 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8102 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 2 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 3 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 5 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 6 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 7 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 8 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 9 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 10 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 12 1 0.04 -0.06 0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 13 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 14 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 15 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 16 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 17 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 18 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 19 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0377 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 2 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 3 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 4 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 5 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 6 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 7 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 8 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 11 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 12 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 13 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 14 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 15 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 2 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 3 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 5 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 6 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 7 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 8 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 9 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 10 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 12 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 13 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 14 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 15 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 19 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6130 1035.9535 1042.0023 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1393 66.3675 132.8069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 2 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 4 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 5 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 7 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 8 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 -0.01 0.01 0.12 9 1 -0.03 0.01 0.00 0.45 -0.13 0.01 -0.10 0.11 -0.11 10 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 11 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 12 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.06 0.03 -0.06 13 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 14 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 -0.08 -0.11 0.15 15 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 18 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 19 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8697 1074.0078 1091.9268 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5111 138.7802 118.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 2 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 5 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 6 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 7 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 8 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 11 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 12 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 13 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 14 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 15 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 16 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 1118.4908 1145.9326 1195.4810 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3549 3.5693 6.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 2 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 3 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 4 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 5 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 6 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 7 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 8 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 12 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 13 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 14 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 15 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.6419 1225.2987 1258.0410 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4620 13.9246 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 2 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 3 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 4 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 5 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 6 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 7 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 8 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 11 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 12 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 13 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 14 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.3358 1312.7009 1330.4695 Red. masses -- 2.2553 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4338 0.2458 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 3 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 4 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 5 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 6 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 8 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 9 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 10 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 12 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 13 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 14 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 19 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 40 41 42 A A A Frequencies -- 1350.8160 1736.9566 1790.8902 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.09 -0.07 0.00 0.01 0.00 0.25 -0.07 0.12 4 6 0.07 0.06 0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 5 6 -0.01 -0.02 -0.01 0.02 0.03 0.03 0.04 -0.03 0.01 6 6 0.00 0.01 -0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 8 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 9 1 -0.13 0.10 -0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 10 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 11 6 -0.05 0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 12 1 -0.14 0.11 -0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 13 1 -0.02 -0.04 -0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 14 1 0.44 -0.30 0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.05 -0.32 -0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 19 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4507 2705.5045 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0139 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 8 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 12 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 14 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9151 100.4166 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 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 7 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 9 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 6 0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 12 1 0.03 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 13 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 14 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 19 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4947 169.4837 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.06 0.00 -0.37 0.48 0.04 -0.19 0.24 0.02 8 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 -0.01 -0.07 0.01 9 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 10 6 0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.00 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.01 12 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.02 0.03 0.03 13 1 -0.13 0.07 -0.42 0.01 0.00 0.03 0.02 -0.01 0.05 14 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 0.24 0.44 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 -0.52 0.18 -0.25 19 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 -0.10 -0.22 -0.20 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.693181611.197331862.17527 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554632 Total V=0 0.104883D+17 16.020703 36.889033 Vib (Bot) 0.235172D-59 -59.628615 -137.299960 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143704 Vib (V=0) 1 0.424472D+01 0.627849 1.445675 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001506 0.000006329 -0.000007958 2 6 -0.000015813 -0.000003700 0.000016608 3 6 -0.000002397 0.000003340 0.000001069 4 6 -0.000008808 0.000005861 -0.000013490 5 6 -0.000001874 -0.000008607 0.000015814 6 6 0.000003694 0.000006939 0.000001687 7 1 0.000003266 0.000001192 -0.000002026 8 1 0.000000989 -0.000003448 0.000001103 9 1 -0.000000766 -0.000001347 -0.000002795 10 6 -0.000002677 -0.000000418 0.000005126 11 6 0.000004011 -0.000002464 -0.000001174 12 1 -0.000002386 -0.000000561 0.000000815 13 1 -0.000000866 -0.000000520 -0.000000470 14 1 -0.000001521 -0.000001336 0.000001419 15 16 0.000001110 -0.000028167 -0.000014496 16 8 0.000002807 0.000025864 -0.000002075 17 8 0.000019530 0.000001718 0.000000654 18 1 -0.000000729 -0.000000700 0.000000278 19 1 0.000000927 0.000000025 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028167 RMS 0.000007874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024892 RMS 0.000003973 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014491 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R16 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A2 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A4 1.89800 0.00000 0.00000 0.00008 0.00008 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A8 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A9 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A26 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D2 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D3 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D4 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D5 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D6 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D7 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D8 -3.11209 0.00000 0.00000 0.00001 0.00001 -3.11209 D9 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D12 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D13 -3.14045 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D14 -0.00184 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D15 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D16 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D17 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D18 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D19 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D20 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D21 3.12774 0.00000 0.00000 0.00024 0.00024 3.12797 D22 -3.14088 0.00000 0.00000 0.00018 0.00018 -3.14070 D23 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D24 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D25 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D26 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D27 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D28 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D29 -3.12032 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D30 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D31 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D32 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D33 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D34 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D35 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D36 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D37 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D38 0.88543 0.00000 0.00000 -0.00004 -0.00004 0.88539 D39 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D40 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D41 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D42 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D43 2.08995 0.00000 0.00000 0.00001 0.00001 2.08997 D44 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D45 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D46 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D47 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D48 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D49 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.506656D-09 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(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,15) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,13) 1.083 -DE/DX = 0.0 ! ! R15 R(7,10) 1.082 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0807 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4559 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7477 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7968 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.3284 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3675 -DE/DX = 0.0 ! ! A9 A(9,2,17) 103.324 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,15) 104.0189 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,15) 104.822 -DE/DX = 0.0 ! ! A21 A(12,5,15) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.6726 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.3897 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.5601 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0464 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6087 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.4198 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.9636 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.0713 -DE/DX = 0.0 ! ! A32 A(5,15,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.2816 -DE/DX = 0.0 ! ! A34 A(2,17,15) 116.5648 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 63.5596 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.2676 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.1617 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -114.9856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3099 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -179.4918 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.4233 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -129.7477 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -179.9343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -0.1053 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -65.3138 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 114.5152 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 57.2581 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1376 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.2061 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -179.9594 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.6158 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -179.7086 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -0.4673 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 0.097 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.0061 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -178.7809 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 61.8644 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 130.6319 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 1.8571 -DE/DX = 0.0 ! ! D33 D(11,4,5,15) -117.4976 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -179.431 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) -0.5218 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -0.1516 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -128.9053 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -0.6584 -DE/DX = 0.0 ! ! D42 D(15,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(15,5,6,13) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,15,16) 52.8889 -DE/DX = 0.0 ! ! D45 D(4,5,15,17) -61.9325 -DE/DX = 0.0 ! ! D46 D(6,5,15,16) 168.5741 -DE/DX = 0.0 ! ! D47 D(6,5,15,17) 53.7527 -DE/DX = 0.0 ! ! D48 D(12,5,15,16) -68.455 -DE/DX = 0.0 ! ! D49 D(12,5,15,17) 176.7235 -DE/DX = 0.0 ! ! D50 D(5,15,17,2) 3.554 -DE/DX = 0.0 ! ! 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 21:38:13 2017.