Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11056. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.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 S 1.60177 0.08383 -0.22342 O 0.62967 -0.89646 -1.21883 O 1.71422 1.43578 -0.75256 C -1.4351 0.05204 -0.41874 C -0.80194 0.84508 0.66448 C 0.41965 0.16612 1.23575 C 0.11922 -1.25811 1.56558 C -0.46007 -1.98074 0.59351 C -0.67737 -1.24089 -0.7098 C -2.53506 0.39443 -1.09018 C -1.22502 2.039 1.08774 H 0.87927 0.73129 2.06592 H 0.37356 -1.62795 2.55134 H -0.75013 -3.01829 0.66162 H -1.11469 -1.85362 -1.52335 H -3.08621 1.30696 -0.90469 H -2.08156 2.54917 0.67058 H -2.962 -0.20406 -1.88274 H -0.73805 2.6032 1.86936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.702 estimate D2E/DX2 ! ! R2 R(1,3) 1.4562 estimate D2E/DX2 ! ! R3 R(1,6) 1.8797 estimate D2E/DX2 ! ! R4 R(2,9) 1.4443 estimate D2E/DX2 ! ! R5 R(4,5) 1.4843 estimate D2E/DX2 ! ! R6 R(4,9) 1.5266 estimate D2E/DX2 ! ! R7 R(4,10) 1.3334 estimate D2E/DX2 ! ! R8 R(5,6) 1.5098 estimate D2E/DX2 ! ! R9 R(5,11) 1.3355 estimate D2E/DX2 ! ! R10 R(6,7) 1.4925 estimate D2E/DX2 ! ! R11 R(6,12) 1.1045 estimate D2E/DX2 ! ! R12 R(7,8) 1.3426 estimate D2E/DX2 ! ! R13 R(7,13) 1.0831 estimate D2E/DX2 ! ! R14 R(8,9) 1.5143 estimate D2E/DX2 ! ! R15 R(8,14) 1.0795 estimate D2E/DX2 ! ! R16 R(9,15) 1.1084 estimate D2E/DX2 ! ! R17 R(10,16) 1.0821 estimate D2E/DX2 ! ! R18 R(10,18) 1.081 estimate D2E/DX2 ! ! R19 R(11,17) 1.0807 estimate D2E/DX2 ! ! R20 R(11,19) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4894 estimate D2E/DX2 ! ! A2 A(2,1,6) 96.8936 estimate D2E/DX2 ! ! A3 A(3,1,6) 106.8578 estimate D2E/DX2 ! ! A4 A(1,2,9) 116.6214 estimate D2E/DX2 ! ! A5 A(5,4,9) 112.3278 estimate D2E/DX2 ! ! A6 A(5,4,10) 125.6044 estimate D2E/DX2 ! ! A7 A(9,4,10) 122.0673 estimate D2E/DX2 ! ! A8 A(4,5,6) 112.3955 estimate D2E/DX2 ! ! A9 A(4,5,11) 125.0149 estimate D2E/DX2 ! ! A10 A(6,5,11) 122.5754 estimate D2E/DX2 ! ! A11 A(1,6,5) 103.5794 estimate D2E/DX2 ! ! A12 A(1,6,7) 104.8544 estimate D2E/DX2 ! ! A13 A(1,6,12) 110.1314 estimate D2E/DX2 ! ! A14 A(5,6,7) 110.4799 estimate D2E/DX2 ! ! A15 A(5,6,12) 113.0157 estimate D2E/DX2 ! ! A16 A(7,6,12) 113.9523 estimate D2E/DX2 ! ! A17 A(6,7,8) 116.1328 estimate D2E/DX2 ! ! A18 A(6,7,13) 118.6653 estimate D2E/DX2 ! ! A19 A(8,7,13) 125.2013 estimate D2E/DX2 ! ! A20 A(7,8,9) 114.965 estimate D2E/DX2 ! ! A21 A(7,8,14) 125.9837 estimate D2E/DX2 ! ! A22 A(9,8,14) 119.0346 estimate D2E/DX2 ! ! A23 A(2,9,4) 108.3243 estimate D2E/DX2 ! ! A24 A(2,9,8) 106.8566 estimate D2E/DX2 ! ! A25 A(2,9,15) 103.3084 estimate D2E/DX2 ! ! A26 A(4,9,8) 108.7183 estimate D2E/DX2 ! ! A27 A(4,9,15) 114.3486 estimate D2E/DX2 ! ! A28 A(8,9,15) 114.7234 estimate D2E/DX2 ! ! A29 A(4,10,16) 123.3935 estimate D2E/DX2 ! ! A30 A(4,10,18) 123.5608 estimate D2E/DX2 ! ! A31 A(16,10,18) 113.0422 estimate D2E/DX2 ! ! A32 A(5,11,17) 123.4191 estimate D2E/DX2 ! ! A33 A(5,11,19) 123.6109 estimate D2E/DX2 ! ! A34 A(17,11,19) 112.9617 estimate D2E/DX2 ! ! D1 D(3,1,2,9) -107.8661 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 3.328 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -62.0318 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 53.8458 estimate D2E/DX2 ! ! D5 D(2,1,6,12) 176.8408 estimate D2E/DX2 ! ! D6 D(3,1,6,5) 52.9418 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 168.8194 estimate D2E/DX2 ! ! D8 D(3,1,6,12) -68.1856 estimate D2E/DX2 ! ! D9 D(1,2,9,4) 57.4432 estimate D2E/DX2 ! ! D10 D(1,2,9,8) -59.5306 estimate D2E/DX2 ! ! D11 D(1,2,9,15) 179.087 estimate D2E/DX2 ! ! D12 D(9,4,5,6) -1.2623 estimate D2E/DX2 ! ! D13 D(9,4,5,11) 177.3936 estimate D2E/DX2 ! ! D14 D(10,4,5,6) 179.006 estimate D2E/DX2 ! ! D15 D(10,4,5,11) -2.3382 estimate D2E/DX2 ! ! D16 D(5,4,9,2) -64.6708 estimate D2E/DX2 ! ! D17 D(5,4,9,8) 51.0983 estimate D2E/DX2 ! ! D18 D(5,4,9,15) -179.2555 estimate D2E/DX2 ! ! D19 D(10,4,9,2) 115.0718 estimate D2E/DX2 ! ! D20 D(10,4,9,8) -129.1591 estimate D2E/DX2 ! ! D21 D(10,4,9,15) 0.4871 estimate D2E/DX2 ! ! D22 D(5,4,10,16) -0.0226 estimate D2E/DX2 ! ! D23 D(5,4,10,18) 179.2556 estimate D2E/DX2 ! ! D24 D(9,4,10,16) -179.7297 estimate D2E/DX2 ! ! D25 D(9,4,10,18) -0.4516 estimate D2E/DX2 ! ! D26 D(4,5,6,1) 62.78 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -49.0431 estimate D2E/DX2 ! ! D28 D(4,5,6,12) -178.0566 estimate D2E/DX2 ! ! D29 D(11,5,6,1) -115.9136 estimate D2E/DX2 ! ! D30 D(11,5,6,7) 132.2632 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 3.2498 estimate D2E/DX2 ! ! D32 D(4,5,11,17) -0.2197 estimate D2E/DX2 ! ! D33 D(4,5,11,19) -179.0979 estimate D2E/DX2 ! ! D34 D(6,5,11,17) 178.3055 estimate D2E/DX2 ! ! D35 D(6,5,11,19) -0.5727 estimate D2E/DX2 ! ! D36 D(1,6,7,8) -60.5116 estimate D2E/DX2 ! ! D37 D(1,6,7,13) 119.7526 estimate D2E/DX2 ! ! D38 D(5,6,7,8) 50.4878 estimate D2E/DX2 ! ! D39 D(5,6,7,13) -129.248 estimate D2E/DX2 ! ! D40 D(12,6,7,8) 178.9944 estimate D2E/DX2 ! ! D41 D(12,6,7,13) -0.7414 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 1.9096 estimate D2E/DX2 ! ! D43 D(6,7,8,14) -179.6036 estimate D2E/DX2 ! ! D44 D(13,7,8,9) -178.3741 estimate D2E/DX2 ! ! D45 D(13,7,8,14) 0.1127 estimate D2E/DX2 ! ! D46 D(7,8,9,2) 63.5817 estimate D2E/DX2 ! ! D47 D(7,8,9,4) -53.1314 estimate D2E/DX2 ! ! D48 D(7,8,9,15) 177.4297 estimate D2E/DX2 ! ! D49 D(14,8,9,2) -115.0179 estimate D2E/DX2 ! ! D50 D(14,8,9,4) 128.2691 estimate D2E/DX2 ! ! D51 D(14,8,9,15) -1.1698 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 16 0 1.601771 0.083826 -0.223420 2 8 0 0.629671 -0.896461 -1.218827 3 8 0 1.714220 1.435784 -0.752562 4 6 0 -1.435100 0.052040 -0.418738 5 6 0 -0.801936 0.845075 0.664476 6 6 0 0.419648 0.166120 1.235747 7 6 0 0.119220 -1.258114 1.565575 8 6 0 -0.460073 -1.980740 0.593505 9 6 0 -0.677366 -1.240891 -0.709796 10 6 0 -2.535064 0.394425 -1.090183 11 6 0 -1.225019 2.038999 1.087740 12 1 0 0.879269 0.731293 2.065917 13 1 0 0.373560 -1.627947 2.551335 14 1 0 -0.750131 -3.018289 0.661619 15 1 0 -1.114690 -1.853620 -1.523351 16 1 0 -3.086212 1.306964 -0.904685 17 1 0 -2.081564 2.549172 0.670576 18 1 0 -2.962004 -0.204062 -1.882739 19 1 0 -0.738047 2.603199 1.869355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701992 0.000000 3 O 1.456168 2.614004 0.000000 4 C 3.043312 2.408957 3.456067 0.000000 5 C 2.673138 2.937563 2.947537 1.484302 0.000000 6 C 1.879722 2.682932 2.690973 2.488056 1.509834 7 C 2.683144 2.853813 3.895494 2.840759 2.466559 8 C 3.030016 2.376500 4.267562 2.471337 2.847304 9 C 2.680653 1.444330 3.589722 1.526613 2.501079 10 C 4.238060 3.420305 4.388033 1.333412 2.507119 11 C 3.678666 4.168579 3.519901 2.502322 1.335517 12 H 2.486420 3.674429 3.022793 3.462831 2.191674 13 H 3.483954 3.848998 4.701016 3.861987 3.325337 14 H 3.992224 3.153107 5.283152 3.326150 3.863712 15 H 3.580877 2.012879 4.406475 2.225842 3.488174 16 H 4.892583 4.331461 4.804569 2.130059 2.809542 17 H 4.521517 4.774204 4.203919 2.800034 2.131063 18 H 4.864593 3.717570 5.082663 2.130803 3.500698 19 H 4.025133 4.863655 3.775039 3.497094 2.132326 6 7 8 9 10 6 C 0.000000 7 C 1.492476 0.000000 8 C 2.407362 1.342642 0.000000 9 C 2.639746 2.410842 1.514327 0.000000 10 C 3.767280 4.102336 3.575165 2.503996 0.000000 11 C 2.496900 3.592528 4.121615 3.780045 3.027241 12 H 1.104470 2.187637 3.364069 3.743956 4.661772 13 H 2.225213 1.083138 2.156967 3.448077 5.080427 14 H 3.440707 2.161278 1.079482 2.246156 4.231006 15 H 3.747821 3.379146 2.219406 1.108405 2.694217 16 H 4.263101 4.791305 4.466562 3.511707 1.082082 17 H 3.500631 4.487750 4.811993 4.271039 2.819374 18 H 4.614928 4.742978 3.943099 2.769545 1.081022 19 H 2.771474 3.966980 4.766294 4.629550 4.106923 11 12 13 14 15 11 C 0.000000 12 H 2.663635 0.000000 13 H 4.259584 2.461176 0.000000 14 H 5.097378 4.322773 2.601299 0.000000 15 H 4.688545 4.851855 4.343833 2.502689 0.000000 16 H 2.823061 4.988077 5.703315 5.159302 3.776101 17 H 1.080727 3.744088 5.197424 5.724458 5.013256 18 H 4.107577 5.587679 5.728390 4.391584 2.502553 19 H 1.079993 2.481608 4.427569 5.749774 5.613871 16 17 18 19 16 H 0.000000 17 H 2.243623 0.000000 18 H 1.804222 3.856798 0.000000 19 H 3.858679 1.801396 5.186994 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 16 0 1.629416 0.236718 -0.305449 2 8 0 0.763195 -0.974212 -1.130123 3 8 0 1.572546 1.508546 -1.012304 4 6 0 -1.385326 -0.169364 -0.395852 5 6 0 -0.832038 0.830282 0.551636 6 6 0 0.470609 0.379517 1.167688 7 6 0 0.346014 -1.011971 1.692780 8 6 0 -0.160226 -1.921107 0.844322 9 6 0 -0.485276 -1.394247 -0.537686 10 6 0 -2.529178 -0.049433 -1.070542 11 6 0 -1.385909 2.014004 0.826653 12 1 0 0.874226 1.100771 1.900314 13 1 0 0.658814 -1.213394 2.710018 14 1 0 -0.324585 -2.966261 1.058612 15 1 0 -0.860861 -2.157497 -1.248282 16 1 0 -3.180991 0.810507 -0.989647 17 1 0 -2.303599 2.361389 0.373729 18 1 0 -2.895780 -0.794635 -1.762559 19 1 0 -0.955839 2.730869 1.510415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575965 1.1251840 0.9672546 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.079150055626 0.447331821098 -0.577214141064 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 O2 Shell 2 SP 6 bf 10 - 13 1.442229645324 -1.840993177369 -2.135622184731 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 O3 Shell 3 SP 6 bf 14 - 17 2.971681526894 2.850739011248 -1.912977905497 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 C4 Shell 4 SP 6 bf 18 - 21 -2.617886854918 -0.320051096483 -0.748052590740 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 22 - 25 -1.572323349244 1.569005490241 1.042440926439 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 26 - 29 0.889322874681 0.717184067307 2.206610218319 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 C7 Shell 7 SP 6 bf 30 - 33 0.653871629877 -1.912347716941 3.198891533562 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 C8 Shell 8 SP 6 bf 34 - 37 -0.302783288656 -3.630366188689 1.595538009801 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 C9 Shell 9 SP 6 bf 38 - 41 -0.917038461226 -2.634744977123 -1.016079486641 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 C10 Shell 10 SP 6 bf 42 - 45 -4.779453370033 -0.093415588924 -2.023031919356 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 46 - 49 -2.618987583755 3.805916817508 1.562147534445 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 50 - 50 1.652048659592 2.080155841590 3.591072506983 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 51 - 51 1.244977833419 -2.292982972007 5.121192476367 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 52 - 52 -0.613376230863 -5.605421425289 2.000486374441 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 H15 Shell 15 S 6 bf 53 - 53 -1.626791621944 -4.077077966807 -2.358910995623 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 H16 Shell 16 S 6 bf 54 - 54 -6.011200996589 1.531635864064 -1.870162173069 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 H17 Shell 17 S 6 bf 55 - 55 -4.353171351804 4.462377917792 0.706245715227 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 H18 Shell 18 S 6 bf 56 - 56 -5.472231834520 -1.501642032662 -3.330753785013 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 -1.806274305409 5.160594123346 2.854271504567 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 352.8831054972 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=1902523. 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) = -0.323430393908E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 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 -- -0.54788 -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 -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 1 1 S 1S 0.52364 0.27504 0.07017 0.03552 0.07389 2 1PX -0.16322 0.03961 -0.04702 -0.00409 -0.08662 3 1PY 0.12013 0.25518 -0.13299 0.00399 -0.14195 4 1PZ -0.07161 -0.13716 -0.08714 0.10376 0.03375 5 1D 0 -0.00829 -0.00736 -0.00668 0.00903 0.00450 6 1D+1 -0.00550 0.00404 0.01464 -0.01370 0.00130 7 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03555 8 1D+2 -0.03528 -0.04712 -0.00391 0.00564 0.01545 9 1D-2 0.01249 -0.00647 0.01876 -0.00323 0.00993 10 2 O 1S 0.30020 -0.21736 0.60764 -0.26347 0.34156 11 1PX -0.03634 0.12765 -0.06661 0.07583 0.07678 12 1PY 0.08894 0.06051 0.01317 -0.00490 0.07213 13 1PZ 0.11963 -0.08273 0.10008 -0.00300 0.02996 14 3 O 1S 0.39600 0.50358 -0.05789 -0.05224 -0.24435 15 1PX -0.01974 0.01369 -0.00398 0.00035 -0.02215 16 1PY -0.20441 -0.19320 -0.00619 0.01433 0.03717 17 1PZ 0.11579 0.10840 -0.02556 0.01057 -0.02385 18 4 C 1S 0.17640 -0.24558 -0.24823 -0.37129 -0.21098 19 1PX 0.07472 -0.05245 0.06457 0.10888 0.06971 20 1PY -0.00851 0.04023 -0.10361 -0.02312 0.14204 21 1PZ 0.03082 -0.02060 -0.04947 0.08991 0.09333 22 5 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30670 23 1PX 0.06337 0.00246 0.04077 0.13431 0.02379 24 1PY -0.05462 0.06601 -0.04555 -0.02916 0.15514 25 1PZ -0.01285 0.01275 -0.00992 0.10039 0.08411 26 6 C 1S 0.28140 -0.14103 -0.20695 0.26595 0.20108 27 1PX -0.00537 0.07575 0.08985 0.02283 -0.04683 28 1PY -0.03854 0.08294 -0.03857 -0.11250 0.09379 29 1PZ -0.09331 -0.01303 -0.00258 0.05528 -0.02541 30 7 C 1S 0.19181 -0.24153 -0.09591 0.42687 -0.11565 31 1PX -0.01442 0.03928 0.01806 -0.01375 0.04573 32 1PY 0.03433 0.00993 -0.05221 -0.00737 0.12679 33 1PZ -0.08673 0.08978 0.00013 -0.06103 0.04478 34 8 C 1S 0.17454 -0.27817 0.00420 0.27863 -0.29859 35 1PX 0.01866 -0.01298 0.01448 0.06889 0.02396 36 1PY 0.08758 -0.09818 -0.02307 0.08294 -0.02204 37 1PZ -0.02533 0.03635 -0.06041 0.12470 0.02449 38 9 C 1S 0.22306 -0.33491 0.13693 -0.14067 -0.26820 39 1PX 0.06501 -0.04775 0.18590 0.03216 0.13069 40 1PY 0.07523 -0.04845 -0.00547 -0.08749 0.04245 41 1PZ 0.03673 -0.04553 -0.08283 0.13451 -0.07833 42 10 C 1S 0.04764 -0.10521 -0.19955 -0.38181 -0.23703 43 1PX 0.03673 -0.05674 -0.05801 -0.10691 -0.06234 44 1PY -0.00377 0.01350 -0.02029 0.00673 0.05326 45 1PZ 0.01884 -0.03121 -0.05767 -0.05817 -0.01887 46 11 C 1S 0.06570 -0.06144 -0.30825 -0.13084 0.34951 47 1PX 0.02852 -0.01124 -0.04579 0.01718 0.06690 48 1PY -0.04290 0.04159 0.11323 0.04130 -0.08183 49 1PZ -0.00970 0.00934 0.02804 0.04017 -0.00300 50 12 H 1S 0.08823 -0.03145 -0.09492 0.10493 0.10553 51 13 H 1S 0.04954 -0.06917 -0.03801 0.16714 -0.03782 52 14 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 53 15 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 54 16 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 55 17 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 56 18 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11210 57 19 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 S 1S -0.21734 -0.00731 0.33794 0.32134 -0.14076 2 1PX 0.08163 0.04180 -0.06315 -0.02664 -0.02121 3 1PY 0.12362 -0.07123 -0.15107 -0.02292 0.03157 4 1PZ -0.08430 -0.14071 -0.05564 0.14784 0.01517 5 1D 0 -0.01349 -0.00604 -0.00528 0.01009 -0.00384 6 1D+1 0.00537 0.02055 0.01413 -0.01429 -0.00828 7 1D-1 -0.03019 0.00417 0.03047 0.01157 0.00746 8 1D+2 -0.01431 -0.01938 0.00574 0.00795 -0.00060 9 1D-2 -0.01013 0.01324 0.01610 -0.00288 -0.00888 10 2 O 1S -0.03295 0.24655 -0.16073 -0.17594 0.11018 11 1PX -0.16622 0.16555 0.25344 0.01012 0.05151 12 1PY -0.14515 0.05292 0.23308 -0.01075 -0.10414 13 1PZ -0.00936 -0.02287 0.10506 0.08415 -0.02104 14 3 O 1S 0.26462 0.07050 -0.32553 -0.28459 0.10181 15 1PX 0.01747 0.01590 -0.02104 -0.00548 -0.01505 16 1PY 0.00724 -0.02032 -0.10764 -0.07508 0.07273 17 1PZ -0.00593 -0.03420 0.01740 0.08614 -0.01554 18 4 C 1S -0.13216 -0.09613 0.13744 -0.23198 -0.18931 19 1PX 0.15862 -0.21549 0.08372 -0.11201 -0.07974 20 1PY -0.04396 0.11019 0.06658 -0.15643 0.15076 21 1PZ 0.09120 -0.06167 0.12444 -0.15735 0.06717 22 5 C 1S 0.13953 -0.08591 0.09969 -0.23476 0.21488 23 1PX -0.09625 -0.17240 -0.08278 0.06611 0.15745 24 1PY 0.17010 0.16603 -0.07850 0.21314 -0.01745 25 1PZ 0.03817 0.00584 -0.14137 0.11826 0.08788 26 6 C 1S -0.25260 -0.25438 -0.25931 0.11552 0.14289 27 1PX -0.09556 0.02432 -0.01091 0.20798 -0.15185 28 1PY 0.07597 -0.09353 -0.00389 0.09290 0.20950 29 1PZ -0.00895 0.07452 -0.23600 -0.02851 -0.07939 30 7 C 1S -0.12275 0.29727 -0.19204 -0.15758 -0.23565 31 1PX -0.06970 -0.02617 -0.07715 0.05053 -0.09911 32 1PY -0.14565 -0.21974 -0.17953 0.02751 -0.05266 33 1PZ -0.03852 0.02911 -0.13143 -0.05501 -0.14961 34 8 C 1S 0.24430 0.25829 0.20503 0.09708 0.25348 35 1PX -0.04700 0.09449 -0.03853 -0.04093 -0.04552 36 1PY -0.05024 -0.01291 -0.04208 -0.09847 -0.17996 37 1PZ -0.11033 0.22343 -0.01760 -0.16540 -0.06190 38 9 C 1S 0.29189 -0.27859 -0.07672 0.18796 -0.12187 39 1PX 0.05388 0.08597 -0.09177 -0.02583 0.15024 40 1PY -0.10963 -0.05326 0.03734 -0.19392 -0.17941 41 1PZ 0.03071 0.04269 0.22875 0.00989 0.10689 42 10 C 1S -0.34431 0.26684 -0.15440 0.18246 0.19668 43 1PX -0.02561 -0.05471 0.06222 -0.11299 -0.19230 44 1PY 0.00381 0.04889 0.02781 -0.04975 0.06931 45 1PZ -0.01144 -0.00269 0.06755 -0.10020 -0.07217 46 11 C 1S 0.35692 0.25823 -0.04413 0.22980 -0.22849 47 1PX 0.01830 -0.05800 -0.02383 -0.01106 0.14633 48 1PY -0.02967 0.02770 -0.04962 0.15084 -0.19087 49 1PZ -0.00110 -0.01477 -0.05576 0.06189 -0.00923 50 12 H 1S -0.10405 -0.11229 -0.21293 0.12256 0.08040 51 13 H 1S -0.07065 0.16940 -0.15579 -0.09618 -0.21028 52 14 H 1S 0.13019 0.14227 0.11794 0.08612 0.22392 53 15 H 1S 0.14462 -0.12889 -0.11378 0.16719 -0.05045 54 16 H 1S -0.14334 0.16642 -0.07916 0.10403 0.18410 55 17 H 1S 0.14635 0.15922 -0.00999 0.13138 -0.21013 56 18 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 57 19 H 1S 0.15722 0.11117 -0.06635 0.18522 -0.15602 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 S 1S -0.06509 -0.17147 -0.07354 -0.07256 -0.07172 2 1PX -0.06026 -0.04584 0.00042 -0.12763 -0.17951 3 1PY -0.02616 -0.18226 -0.01508 0.14670 -0.04726 4 1PZ 0.07942 -0.22558 0.16216 0.16931 -0.04238 5 1D 0 -0.00980 0.00570 0.01196 -0.00492 0.00676 6 1D+1 -0.01176 0.02849 -0.01782 -0.01209 0.02071 7 1D-1 -0.01427 0.03641 0.01625 0.00505 0.02463 8 1D+2 0.00792 -0.00189 -0.00197 0.02110 0.02562 9 1D-2 0.01021 0.02312 0.00163 -0.02139 -0.00468 10 2 O 1S -0.12989 0.08880 0.09063 -0.00583 -0.06458 11 1PX -0.13097 0.34390 0.07761 -0.30161 -0.07706 12 1PY -0.04530 0.25985 -0.11972 0.03298 0.24049 13 1PZ 0.21838 -0.04082 0.02525 -0.02792 0.04310 14 3 O 1S 0.12266 0.19858 0.15863 -0.01197 0.06450 15 1PX -0.02264 -0.02400 0.00923 -0.09408 -0.15487 16 1PY 0.09298 0.09946 0.17956 0.08110 0.07726 17 1PZ -0.02958 -0.21399 -0.00988 0.11663 -0.09834 18 4 C 1S -0.13295 0.04533 0.16886 0.09427 -0.01327 19 1PX 0.08602 0.00465 -0.16853 0.05691 0.31450 20 1PY 0.06036 -0.27539 0.15175 -0.07026 0.02943 21 1PZ 0.08820 -0.03588 0.02135 -0.17570 0.13292 22 5 C 1S -0.06085 -0.09493 -0.17938 -0.07954 -0.00305 23 1PX -0.00926 0.14688 -0.11177 0.22347 0.07299 24 1PY -0.08488 -0.04462 -0.11454 -0.00190 -0.20179 25 1PZ -0.04610 0.18052 -0.13669 -0.02722 -0.15698 26 6 C 1S -0.03929 0.09299 0.18188 0.02272 0.02710 27 1PX -0.03839 -0.17844 0.27260 0.02749 0.00056 28 1PY -0.25282 0.00775 0.00519 0.21214 0.06932 29 1PZ -0.14369 0.11609 0.12942 -0.21900 -0.02191 30 7 C 1S -0.00905 -0.06905 -0.12735 -0.07230 -0.03175 31 1PX -0.04090 -0.12187 0.06595 -0.08610 0.08246 32 1PY 0.10143 0.12341 0.12974 -0.28638 0.02051 33 1PZ -0.31060 -0.11047 -0.12417 -0.12274 0.32018 34 8 C 1S -0.07353 0.04209 0.12472 0.08088 -0.01295 35 1PX 0.09436 -0.13067 -0.02526 0.11196 -0.12361 36 1PY 0.35237 0.07606 -0.15402 -0.03454 -0.30895 37 1PZ -0.13270 -0.06236 -0.12439 0.30440 -0.00201 38 9 C 1S -0.00311 -0.00700 -0.10556 -0.15525 0.04805 39 1PX 0.22749 -0.25630 0.09910 0.08457 -0.06338 40 1PY 0.10790 0.07934 -0.05447 0.33906 0.12042 41 1PZ 0.16838 0.21651 0.14351 -0.10927 -0.00444 42 10 C 1S 0.10177 0.00689 -0.07303 0.00690 0.00781 43 1PX 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0.00839 -0.05091 0.03488 0.55246 0.22999 10 2 O 1S -0.00280 -0.00187 -0.00292 -0.01488 -0.01353 11 1PX -0.04191 -0.00375 -0.00140 0.05210 -0.12249 12 1PY -0.01351 0.00527 -0.01193 -0.04871 -0.13345 13 1PZ -0.01635 -0.00491 -0.00660 -0.05130 -0.00971 14 3 O 1S -0.00290 0.00006 -0.00130 0.00516 -0.00492 15 1PX 0.00737 0.00488 0.00552 -0.05595 0.02017 16 1PY -0.00770 -0.00558 0.00491 0.01623 0.03736 17 1PZ -0.03230 -0.01024 0.00377 0.05824 0.03467 18 4 C 1S 0.04227 -0.01933 0.13313 -0.01752 -0.03185 19 1PX 0.04186 -0.11331 -0.10991 -0.01254 -0.00137 20 1PY -0.15381 -0.09674 0.11389 -0.00845 0.00658 21 1PZ -0.07507 -0.13459 -0.00812 -0.00824 -0.01366 22 5 C 1S 0.15849 0.09400 0.00434 0.00584 -0.03240 23 1PX -0.00622 -0.13181 0.11617 -0.02833 -0.01926 24 1PY 0.08052 0.00197 0.10207 -0.01652 -0.04398 25 1PZ 0.04224 -0.09558 0.13752 -0.01339 -0.03183 26 6 C 1S 0.03761 0.06941 -0.06516 0.07689 0.06180 27 1PX 0.08004 -0.01265 0.04186 0.06591 0.00882 28 1PY -0.03904 0.01388 -0.04791 0.09669 0.00042 29 1PZ 0.04173 0.02446 -0.02571 0.02083 -0.09799 30 7 C 1S -0.00303 0.00044 -0.01580 0.03759 0.01630 31 1PX -0.02395 -0.00828 -0.00841 -0.01445 -0.00049 32 1PY -0.08782 -0.04219 0.02646 -0.00615 -0.00960 33 1PZ 0.01277 -0.00838 -0.01442 -0.00709 0.03318 34 8 C 1S -0.16837 -0.04712 0.00819 -0.00714 -0.00100 35 1PX 0.01439 -0.00463 0.00800 -0.01092 0.00956 36 1PY 0.18783 0.01808 -0.01249 -0.03166 -0.00113 37 1PZ -0.07219 -0.01200 0.02666 -0.01262 -0.01486 38 9 C 1S -0.09272 -0.01511 0.03758 0.01979 -0.07631 39 1PX 0.04115 0.03202 -0.00611 0.02118 -0.07236 40 1PY -0.07156 0.01550 -0.00005 0.02647 0.03579 41 1PZ 0.03426 0.04113 0.00766 -0.00635 0.07832 42 10 C 1S 0.02895 -0.42557 -0.33520 -0.01402 -0.03300 43 1PX -0.10838 0.13580 0.07111 0.00943 0.03459 44 1PY 0.40605 0.15650 -0.16463 0.00662 -0.01424 45 1PZ 0.17499 0.19029 -0.04571 0.00915 0.01956 46 11 C 1S -0.00017 -0.18548 -0.23387 -0.00225 0.13202 47 1PX -0.29115 0.25792 -0.28094 0.02746 0.01366 48 1PY 0.11860 0.04263 -0.18386 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.95052 42 10 C 1S 0.00000 1.12109 43 1PX 0.00000 0.00000 1.03324 44 1PY 0.00000 0.00000 0.00000 1.12316 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.03551 46 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 11 C 1S 1.12049 47 1PX 0.00000 1.10785 48 1PY 0.00000 0.00000 1.04003 49 1PZ 0.00000 0.00000 0.00000 1.08958 50 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.82106 51 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 13 H 1S 0.85036 52 14 H 1S 0.00000 0.83579 53 15 H 1S 0.00000 0.00000 0.85104 54 16 H 1S 0.00000 0.00000 0.00000 0.83925 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83733 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 0.84309 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85390 2 1PX 1.02939 3 1PY 0.77194 4 1PZ 0.80367 5 1D 0 0.06431 6 1D+1 0.05043 7 1D-1 0.06979 8 1D+2 0.08178 9 1D-2 0.09767 10 2 O 1S 1.88040 11 1PX 1.42254 12 1PY 1.62666 13 1PZ 1.64283 14 3 O 1S 1.88315 15 1PX 1.73716 16 1PY 1.40790 17 1PZ 1.62463 18 4 C 1S 1.10897 19 1PX 0.97836 20 1PY 0.97741 21 1PZ 0.98105 22 5 C 1S 1.08589 23 1PX 0.92678 24 1PY 0.95272 25 1PZ 0.94931 26 6 C 1S 1.13417 27 1PX 1.09041 28 1PY 1.05869 29 1PZ 1.13048 30 7 C 1S 1.10952 31 1PX 0.99176 32 1PY 0.94930 33 1PZ 1.04495 34 8 C 1S 1.12905 35 1PX 1.03427 36 1PY 1.07423 37 1PZ 1.01294 38 9 C 1S 1.10024 39 1PX 0.81764 40 1PY 0.97516 41 1PZ 0.95052 42 10 C 1S 1.12109 43 1PX 1.03324 44 1PY 1.12316 45 1PZ 1.03551 46 11 C 1S 1.12049 47 1PX 1.10785 48 1PY 1.04003 49 1PZ 1.08958 50 12 H 1S 0.82106 51 13 H 1S 0.85036 52 14 H 1S 0.83579 53 15 H 1S 0.85104 54 16 H 1S 0.83925 55 17 H 1S 0.83733 56 18 H 1S 0.84309 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822884 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572436 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652840 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.914701 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.413738 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.095521 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.250488 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.843554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.312996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821064 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.850359 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835789 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851042 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837329 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843089 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839195 Mulliken charges: 1 1 S 1.177116 2 O -0.572436 3 O -0.652840 4 C -0.045781 5 C 0.085299 6 C -0.413738 7 C -0.095521 8 C -0.250488 9 C 0.156446 10 C -0.312996 11 C -0.357944 12 H 0.178936 13 H 0.149641 14 H 0.164211 15 H 0.148958 16 H 0.160752 17 H 0.162671 18 H 0.156911 19 H 0.160805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177116 2 O -0.572436 3 O -0.652840 4 C -0.045781 5 C 0.085299 6 C -0.234802 7 C 0.054120 8 C -0.086277 9 C 0.305403 10 C 0.004666 11 C -0.034468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7522 Y= -1.5059 Z= 3.4679 Tot= 3.8549 N-N= 3.528831054972D+02 E-N=-6.338409665669D+02 KE=-3.453726228995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173096 -0.999079 2 O -1.112489 -0.981184 3 O -1.038664 -0.956226 4 O -1.011926 -1.000547 5 O -0.983652 -0.946550 6 O -0.902934 -0.878587 7 O -0.865635 -0.847375 8 O -0.798892 -0.727836 9 O -0.781766 -0.749973 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551198 13 O -0.612839 -0.594910 14 O -0.597573 -0.545200 15 O -0.556855 -0.514593 16 O -0.547883 -0.456043 17 O -0.527908 -0.491691 18 O -0.518986 -0.510551 19 O -0.504747 -0.471610 20 O -0.494082 -0.420180 21 O -0.472678 -0.400290 22 O -0.466958 -0.399060 23 O -0.452832 -0.421821 24 O -0.433211 -0.421769 25 O -0.409316 -0.345896 26 O -0.397336 -0.289718 27 O -0.387827 -0.366196 28 O -0.359942 -0.363843 29 O -0.321812 -0.279243 30 V -0.009070 -0.213044 31 V -0.001551 -0.249590 32 V 0.017744 -0.190477 33 V 0.034634 -0.195783 34 V 0.041525 -0.142046 35 V 0.063436 -0.236779 36 V 0.113919 -0.216595 37 V 0.116394 -0.147274 38 V 0.127109 -0.230150 39 V 0.135547 -0.201910 40 V 0.136106 -0.215296 41 V 0.148377 -0.241372 42 V 0.183348 -0.238107 43 V 0.188897 -0.256780 44 V 0.201564 -0.211824 45 V 0.202719 -0.185708 46 V 0.203933 -0.171152 47 V 0.204267 -0.195830 48 V 0.206967 -0.171005 49 V 0.209755 -0.162859 50 V 0.211860 -0.216266 51 V 0.213563 -0.224541 52 V 0.221277 -0.246532 53 V 0.223958 -0.241739 54 V 0.228131 -0.129269 55 V 0.232127 -0.121849 56 V 0.235230 -0.247622 57 V 0.267517 -0.036190 Total kinetic energy from orbitals=-3.453726228995D+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 16 0.000145844 0.000098466 0.000005709 2 8 0.000066072 -0.000058390 0.000045275 3 8 0.000088399 -0.000265234 -0.000147183 4 6 -0.000091855 0.000109627 -0.000090448 5 6 -0.000095758 0.000227098 0.000066666 6 6 0.000000794 0.000053648 -0.000031557 7 6 -0.000049527 0.000065117 -0.000013585 8 6 -0.000051719 0.000073265 -0.000034543 9 6 0.000048818 0.000051084 -0.000033071 10 6 0.000051475 -0.000032387 0.000111152 11 6 -0.000103176 -0.000251720 0.000108469 12 1 0.000000518 0.000004428 -0.000004168 13 1 -0.000012058 0.000014077 -0.000012906 14 1 -0.000006513 0.000019328 -0.000004846 15 1 0.000009799 0.000010358 -0.000000047 16 1 0.000023607 -0.000040488 0.000010240 17 1 -0.000000226 -0.000034233 0.000021506 18 1 0.000001685 -0.000000286 0.000010992 19 1 -0.000026180 -0.000043755 -0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265234 RMS 0.000080599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339975 RMS 0.000101036 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 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10585 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 --- 0.31002 0.31956 0.32770 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.71014411D-05 EMin= 8.59048741D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00603560 RMS(Int)= 0.00001379 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 R2 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R3 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R4 2.72939 0.00002 0.00000 -0.00012 -0.00012 2.72927 R5 2.80493 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R6 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R7 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R8 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R9 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R10 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R11 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R12 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R13 2.04683 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R14 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R15 2.03993 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R16 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R17 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R20 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 A1 1.94586 -0.00015 0.00000 -0.00082 -0.00082 1.94504 A2 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A3 1.86502 0.00034 0.00000 0.00240 0.00240 1.86742 A4 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 A5 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A6 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A7 2.13048 0.00001 0.00000 0.00004 0.00003 2.13051 A8 1.96167 -0.00001 0.00000 -0.00006 -0.00007 1.96160 A9 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A10 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A11 1.80780 0.00030 0.00000 0.00347 0.00347 1.81127 A12 1.83005 -0.00013 0.00000 -0.00087 -0.00087 1.82919 A13 1.92216 0.00001 0.00000 0.00031 0.00031 1.92246 A14 1.92824 -0.00017 0.00000 -0.00227 -0.00227 1.92597 A15 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A16 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A17 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A18 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A19 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A20 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A21 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A22 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A23 1.89062 0.00027 0.00000 0.00154 0.00154 1.89215 A24 1.86500 -0.00012 0.00000 -0.00037 -0.00037 1.86463 A25 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A26 1.89749 -0.00014 0.00000 -0.00075 -0.00075 1.89674 A27 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A28 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A29 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A30 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A31 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A32 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A33 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A34 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 D1 -1.88262 -0.00029 0.00000 -0.00185 -0.00184 -1.88446 D2 0.05809 0.00001 0.00000 0.00058 0.00058 0.05867 D3 -1.08266 0.00014 0.00000 0.00162 0.00163 -1.08103 D4 0.93979 0.00003 0.00000 0.00019 0.00019 0.93998 D5 3.08645 0.00000 0.00000 -0.00047 -0.00047 3.08599 D6 0.92401 0.00005 0.00000 0.00139 0.00139 0.92540 D7 2.94645 -0.00007 0.00000 -0.00004 -0.00004 2.94641 D8 -1.19006 -0.00010 0.00000 -0.00070 -0.00070 -1.19077 D9 1.00257 -0.00014 0.00000 -0.00100 -0.00100 1.00157 D10 -1.03900 -0.00006 0.00000 -0.00071 -0.00071 -1.03971 D11 3.12566 -0.00002 0.00000 -0.00044 -0.00044 3.12522 D12 -0.02203 0.00007 0.00000 0.00552 0.00552 -0.01651 D13 3.09610 0.00011 0.00000 0.01307 0.01307 3.10917 D14 3.12424 0.00003 0.00000 -0.00052 -0.00052 3.12372 D15 -0.04081 0.00007 0.00000 0.00704 0.00704 -0.03377 D16 -1.12872 0.00011 0.00000 -0.00265 -0.00265 -1.13137 D17 0.89183 0.00004 0.00000 -0.00266 -0.00266 0.88917 D18 -3.12860 -0.00004 0.00000 -0.00339 -0.00339 -3.13199 D19 2.00838 0.00015 0.00000 0.00315 0.00315 2.01153 D20 -2.25425 0.00009 0.00000 0.00313 0.00313 -2.25112 D21 0.00850 0.00000 0.00000 0.00240 0.00240 0.01090 D22 -0.00039 0.00001 0.00000 0.00292 0.00292 0.00253 D23 3.12860 0.00003 0.00000 0.00348 0.00348 3.13208 D24 -3.13688 -0.00004 0.00000 -0.00367 -0.00367 -3.14054 D25 -0.00788 -0.00002 0.00000 -0.00311 -0.00311 -0.01099 D26 1.09572 -0.00021 0.00000 -0.00551 -0.00551 1.09020 D27 -0.85596 -0.00014 0.00000 -0.00532 -0.00532 -0.86128 D28 -3.10767 -0.00002 0.00000 -0.00301 -0.00301 -3.11068 D29 -2.02307 -0.00024 0.00000 -0.01285 -0.01286 -2.03593 D30 2.30843 -0.00017 0.00000 -0.01266 -0.01266 2.29577 D31 0.05672 -0.00006 0.00000 -0.01035 -0.01035 0.04637 D32 -0.00383 0.00000 0.00000 -0.00328 -0.00328 -0.00712 D33 -3.12585 -0.00005 0.00000 -0.00499 -0.00499 -3.13084 D34 3.11202 0.00005 0.00000 0.00500 0.00500 3.11702 D35 -0.00999 0.00000 0.00000 0.00330 0.00330 -0.00670 D36 -1.05613 -0.00009 0.00000 -0.00111 -0.00112 -1.05724 D37 2.09008 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D38 0.88118 0.00012 0.00000 0.00147 0.00147 0.88265 D39 -2.25580 0.00013 0.00000 0.00243 0.00243 -2.25338 D40 3.12404 -0.00003 0.00000 -0.00077 -0.00077 3.12327 D41 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 D42 0.03333 0.00002 0.00000 0.00138 0.00138 0.03470 D43 -3.13467 0.00001 0.00000 0.00076 0.00076 -3.13391 D44 -3.11322 0.00001 0.00000 0.00035 0.00035 -3.11287 D45 0.00197 0.00000 0.00000 -0.00026 -0.00026 0.00170 D46 1.10971 0.00008 0.00000 -0.00013 -0.00013 1.10958 D47 -0.92732 -0.00011 0.00000 -0.00136 -0.00135 -0.92867 D48 3.09673 -0.00001 0.00000 -0.00058 -0.00058 3.09615 D49 -2.00744 0.00009 0.00000 0.00043 0.00043 -2.00701 D50 2.23872 -0.00010 0.00000 -0.00079 -0.00079 2.23793 D51 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018371 0.001800 NO RMS Displacement 0.006035 0.001200 NO Predicted change in Energy=-8.560641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605642 0.079300 -0.226270 2 8 0 0.631760 -0.901269 -1.219348 3 8 0 1.723818 1.428126 -0.761826 4 6 0 -1.432235 0.054710 -0.422108 5 6 0 -0.800448 0.846819 0.662500 6 6 0 0.422359 0.168822 1.232453 7 6 0 0.119119 -1.253963 1.565362 8 6 0 -0.462111 -1.977252 0.594883 9 6 0 -0.676668 -1.240203 -0.710386 10 6 0 -2.533022 0.396227 -1.092380 11 6 0 -1.230403 2.035316 1.093425 12 1 0 0.882796 0.734750 2.061655 13 1 0 0.372256 -1.622053 2.552052 14 1 0 -0.754960 -3.013833 0.665358 15 1 0 -1.115085 -1.853871 -1.522623 16 1 0 -3.084389 1.308476 -0.906489 17 1 0 -2.090553 2.542625 0.680297 18 1 0 -2.960789 -0.202957 -1.883945 19 1 0 -0.746934 2.597004 1.878933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701813 0.000000 3 O 1.456063 2.613045 0.000000 4 C 3.044283 2.410303 3.458664 0.000000 5 C 2.677361 2.940813 2.956102 1.484239 0.000000 6 C 1.880437 2.683333 2.693844 2.487994 1.509895 7 C 2.682776 2.853385 3.896725 2.840662 2.464558 8 C 3.029737 2.376074 4.267968 2.470684 2.845069 9 C 2.680372 1.444265 3.589563 1.526691 2.501159 10 C 4.240180 3.422785 4.392581 1.333278 2.506880 11 C 3.689274 4.176135 3.540912 2.502075 1.335322 12 H 2.487312 3.674855 3.026572 3.462789 2.191690 13 H 3.483521 3.848420 4.702351 3.861780 3.322795 14 H 3.991856 3.152465 5.283200 3.325243 3.860921 15 H 3.580508 2.012683 4.405643 2.225847 3.488191 16 H 4.895912 4.334814 4.811870 2.129828 2.809135 17 H 4.533397 4.783309 4.227441 2.799715 2.130833 18 H 4.866195 3.719642 5.085777 2.130689 3.500498 19 H 4.037985 4.872172 3.800592 3.496811 2.132070 6 7 8 9 10 6 C 0.000000 7 C 1.492347 0.000000 8 C 2.407160 1.342686 0.000000 9 C 2.639666 2.410912 1.514267 0.000000 10 C 3.767073 4.101288 3.573364 2.503971 0.000000 11 C 2.496948 3.586543 4.115765 3.780129 3.026742 12 H 1.104469 2.187347 3.363800 3.743872 4.661582 13 H 2.225104 1.083109 2.157045 3.448123 5.078974 14 H 3.440490 2.161288 1.079457 2.246011 4.228434 15 H 3.747728 3.379172 2.219331 1.108389 2.694177 16 H 4.262765 4.789426 4.463907 3.511600 1.082016 17 H 3.500649 4.481079 4.805040 4.271166 2.818721 18 H 4.614743 4.742169 3.941586 2.769536 1.081010 19 H 2.771506 3.959586 4.759593 4.629650 4.106364 11 12 13 14 15 11 C 0.000000 12 H 2.663561 0.000000 13 H 4.251172 2.460825 0.000000 14 H 5.089518 4.322472 2.601400 0.000000 15 H 4.688579 4.851756 4.343834 2.502491 0.000000 16 H 2.822271 4.987745 5.700693 5.155511 3.776004 17 H 1.080692 3.743978 5.187816 5.714741 5.013339 18 H 4.107169 5.587504 5.727224 4.389266 2.502537 19 H 1.079934 2.481411 4.416573 5.740585 5.613947 16 17 18 19 16 H 0.000000 17 H 2.242482 0.000000 18 H 1.804197 3.856277 0.000000 19 H 3.857794 1.801387 5.186539 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 16 0 1.632383 0.239112 -0.299494 2 8 0 0.773653 -0.979077 -1.120937 3 8 0 1.579429 1.504492 -1.017914 4 6 0 -1.381993 -0.173491 -0.404151 5 6 0 -0.838816 0.831521 0.543412 6 6 0 0.463863 0.389820 1.166076 7 6 0 0.339803 -0.998518 1.699206 8 6 0 -0.160253 -1.913955 0.853791 9 6 0 -0.477882 -1.396857 -0.533553 10 6 0 -2.523789 -0.062054 -1.083499 11 6 0 -1.405168 2.008866 0.819432 12 1 0 0.861548 1.116503 1.896575 13 1 0 0.647175 -1.192730 2.719465 14 1 0 -0.323999 -2.957977 1.073864 15 1 0 -0.847711 -2.165490 -1.241336 16 1 0 -3.179858 0.795125 -1.008825 17 1 0 -2.325340 2.347743 0.365184 18 1 0 -2.884571 -0.812301 -1.773099 19 1 0 -0.984611 2.728028 1.506597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590174 1.1216444 0.9667207 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 352.8244160605 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002509 0.002426 -0.001612 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.323536422522E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 16 -0.000007819 0.000154334 0.000231287 2 8 -0.000072258 -0.000002403 0.000020058 3 8 -0.000045619 -0.000237430 -0.000011303 4 6 -0.000009297 -0.000115475 0.000072983 5 6 0.000048620 0.000001816 0.000073444 6 6 0.000141471 0.000211408 -0.000241585 7 6 -0.000094647 -0.000114535 -0.000000030 8 6 0.000032146 -0.000036669 0.000047306 9 6 0.000061395 0.000082794 -0.000117961 10 6 -0.000035670 0.000002865 -0.000018054 11 6 -0.000118586 -0.000050321 0.000150743 12 1 0.000053657 0.000039767 -0.000083129 13 1 -0.000001017 -0.000010394 -0.000007927 14 1 -0.000008828 0.000000444 0.000005773 15 1 -0.000004584 0.000010335 -0.000019967 16 1 0.000018421 0.000020751 -0.000028589 17 1 0.000017458 0.000018169 -0.000017411 18 1 0.000010691 0.000010739 -0.000026209 19 1 0.000014465 0.000013805 -0.000029429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241585 RMS 0.000083793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219488 RMS 0.000049747 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=-8.56D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3652D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00632 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07037 Eigenvalues --- 0.07710 0.08236 0.10416 0.11294 0.12086 Eigenvalues --- 0.13433 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18319 0.20707 0.22691 Eigenvalues --- 0.24997 0.25029 0.28306 0.28584 0.29781 Eigenvalues --- 0.31332 0.32102 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37470 0.51661 0.58390 0.59003 Eigenvalues --- 0.93069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.68750906D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31736 -0.31736 Iteration 1 RMS(Cart)= 0.00487392 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 R2 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R3 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R4 2.72927 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R5 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R6 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R7 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R8 2.85329 -0.00004 0.00004 -0.00023 -0.00019 2.85310 R9 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R10 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R11 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R12 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R13 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R14 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R15 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R16 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R20 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 A1 1.94504 -0.00010 -0.00026 -0.00115 -0.00141 1.94363 A2 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A3 1.86742 0.00006 0.00076 0.00036 0.00113 1.86855 A4 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A5 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A6 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19206 A7 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A8 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A9 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A10 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A11 1.81127 0.00013 0.00110 0.00155 0.00265 1.81393 A12 1.82919 -0.00006 -0.00028 -0.00017 -0.00044 1.82874 A13 1.92246 -0.00004 0.00010 -0.00096 -0.00086 1.92160 A14 1.92597 -0.00007 -0.00072 -0.00111 -0.00184 1.92413 A15 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A16 1.98859 0.00006 -0.00008 0.00074 0.00066 1.98924 A17 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A18 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A19 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A20 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A21 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A22 2.07744 0.00001 -0.00003 0.00007 0.00003 2.07747 A23 1.89215 0.00006 0.00049 0.00008 0.00057 1.89272 A24 1.86463 -0.00005 -0.00012 -0.00035 -0.00046 1.86417 A25 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A26 1.89674 -0.00003 -0.00024 0.00006 -0.00018 1.89656 A27 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A28 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A29 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A30 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A31 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A32 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A33 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A34 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 D1 -1.88446 -0.00007 -0.00059 0.00069 0.00011 -1.88435 D2 0.05867 -0.00003 0.00018 0.00088 0.00106 0.05973 D3 -1.08103 0.00006 0.00052 0.00025 0.00077 -1.08026 D4 0.93998 0.00002 0.00006 -0.00041 -0.00035 0.93963 D5 3.08599 0.00003 -0.00015 -0.00016 -0.00031 3.08568 D6 0.92540 -0.00002 0.00044 -0.00080 -0.00036 0.92505 D7 2.94641 -0.00007 -0.00001 -0.00146 -0.00148 2.94494 D8 -1.19077 -0.00005 -0.00022 -0.00121 -0.00143 -1.19220 D9 1.00157 -0.00005 -0.00032 -0.00091 -0.00123 1.00034 D10 -1.03971 -0.00002 -0.00022 -0.00084 -0.00107 -1.04078 D11 3.12522 -0.00002 -0.00014 -0.00099 -0.00113 3.12409 D12 -0.01651 0.00005 0.00175 0.00377 0.00552 -0.01099 D13 3.10917 0.00003 0.00415 0.00458 0.00873 3.11791 D14 3.12372 0.00008 -0.00017 0.00622 0.00605 3.12977 D15 -0.03377 0.00006 0.00223 0.00703 0.00926 -0.02451 D16 -1.13137 0.00006 -0.00084 -0.00181 -0.00265 -1.13402 D17 0.88917 0.00003 -0.00084 -0.00215 -0.00300 0.88618 D18 -3.13199 0.00002 -0.00108 -0.00169 -0.00277 -3.13476 D19 2.01153 0.00003 0.00100 -0.00416 -0.00316 2.00836 D20 -2.25112 -0.00001 0.00099 -0.00450 -0.00350 -2.25462 D21 0.01090 -0.00002 0.00076 -0.00404 -0.00327 0.00763 D22 0.00253 0.00001 0.00093 0.00019 0.00112 0.00365 D23 3.13208 -0.00004 0.00110 -0.00244 -0.00133 3.13075 D24 -3.14054 0.00005 -0.00116 0.00286 0.00170 -3.13884 D25 -0.01099 0.00000 -0.00099 0.00023 -0.00075 -0.01174 D26 1.09020 -0.00009 -0.00175 -0.00308 -0.00483 1.08537 D27 -0.86128 -0.00005 -0.00169 -0.00320 -0.00489 -0.86617 D28 -3.11068 -0.00007 -0.00095 -0.00326 -0.00422 -3.11490 D29 -2.03593 -0.00007 -0.00408 -0.00387 -0.00795 -2.04388 D30 2.29577 -0.00003 -0.00402 -0.00399 -0.00801 2.28776 D31 0.04637 -0.00005 -0.00328 -0.00405 -0.00734 0.03903 D32 -0.00712 -0.00001 -0.00104 -0.00167 -0.00271 -0.00983 D33 -3.13084 0.00004 -0.00158 0.00094 -0.00065 -3.13148 D34 3.11702 -0.00004 0.00159 -0.00077 0.00081 3.11784 D35 -0.00670 0.00002 0.00105 0.00183 0.00288 -0.00382 D36 -1.05724 -0.00003 -0.00035 -0.00043 -0.00078 -1.05802 D37 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D38 0.88265 0.00005 0.00047 0.00079 0.00126 0.88391 D39 -2.25338 0.00004 0.00077 0.00094 0.00171 -2.25166 D40 3.12327 0.00002 -0.00024 0.00045 0.00020 3.12347 D41 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D42 0.03470 0.00000 0.00044 0.00067 0.00111 0.03581 D43 -3.13391 -0.00001 0.00024 0.00040 0.00065 -3.13327 D44 -3.11287 0.00001 0.00011 0.00051 0.00062 -3.11225 D45 0.00170 0.00001 -0.00008 0.00025 0.00016 0.00186 D46 1.10958 0.00001 -0.00004 -0.00031 -0.00035 1.10923 D47 -0.92867 -0.00003 -0.00043 -0.00025 -0.00067 -0.92935 D48 3.09615 -0.00001 -0.00018 -0.00050 -0.00069 3.09546 D49 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D50 2.23793 -0.00002 -0.00025 0.00000 -0.00025 2.23768 D51 -0.02043 0.00000 0.00000 -0.00026 -0.00026 -0.02069 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015764 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-2.665791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606186 0.077084 -0.228983 2 8 0 0.631188 -0.904947 -1.219343 3 8 0 1.724678 1.423638 -0.769650 4 6 0 -1.431418 0.055409 -0.422809 5 6 0 -0.800590 0.846895 0.662978 6 6 0 0.424334 0.170619 1.230156 7 6 0 0.120327 -1.251685 1.565702 8 6 0 -0.462978 -1.975858 0.597083 9 6 0 -0.677431 -1.240794 -0.709483 10 6 0 -2.530032 0.398762 -1.095759 11 6 0 -1.235079 2.031789 1.099272 12 1 0 0.886683 0.737902 2.057309 13 1 0 0.374185 -1.618525 2.552656 14 1 0 -0.757141 -3.011922 0.669636 15 1 0 -1.116948 -1.855131 -1.520646 16 1 0 -3.079481 1.312629 -0.912206 17 1 0 -2.097321 2.537556 0.688639 18 1 0 -2.956484 -0.199362 -1.888855 19 1 0 -0.752525 2.592713 1.885848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701710 0.000000 3 O 1.455874 2.611561 0.000000 4 C 3.043859 2.410621 3.457353 0.000000 5 C 2.679697 2.943139 2.960073 1.484361 0.000000 6 C 1.880056 2.683220 2.694471 2.487846 1.509794 7 C 2.682219 2.852661 3.896814 2.840877 2.463136 8 C 3.029587 2.375595 4.267361 2.470648 2.843635 9 C 2.680036 1.444034 3.587889 1.526703 2.501453 10 C 4.238287 3.421731 4.388539 1.333306 2.506980 11 C 3.695662 4.181309 3.552869 2.502270 1.335330 12 H 2.486261 3.674326 3.027237 3.462712 2.191559 13 H 3.482877 3.847495 4.702797 3.862079 3.321036 14 H 3.991840 3.151990 5.282533 3.325148 3.859068 15 H 3.580126 2.012365 4.403312 2.225826 3.488444 16 H 4.893755 4.333710 4.807555 2.129841 2.809173 17 H 4.540035 4.789152 4.239705 2.799964 2.130846 18 H 4.863081 3.717188 5.079372 2.130733 3.500626 19 H 4.045295 4.877550 3.815094 3.496956 2.132041 6 7 8 9 10 6 C 0.000000 7 C 1.492635 0.000000 8 C 2.407378 1.342719 0.000000 9 C 2.639730 2.411017 1.514405 0.000000 10 C 3.766989 4.102652 3.574528 2.503894 0.000000 11 C 2.496945 3.582720 4.112125 3.780525 3.026854 12 H 1.104428 2.188021 3.364274 3.743906 4.661631 13 H 2.225434 1.083095 2.157034 3.448207 5.080833 14 H 3.440731 2.161323 1.079455 2.246156 4.229956 15 H 3.747815 3.379429 2.219691 1.108408 2.693951 16 H 4.262701 4.791086 4.465220 3.511539 1.082007 17 H 3.500625 4.477226 4.801080 4.271623 2.818822 18 H 4.614655 4.744272 3.943780 2.769401 1.081024 19 H 2.771546 3.955219 4.755691 4.630028 4.106450 11 12 13 14 15 11 C 0.000000 12 H 2.663429 0.000000 13 H 4.245803 2.461863 0.000000 14 H 5.084489 4.323075 2.601388 0.000000 15 H 4.688931 4.851816 4.344105 2.502990 0.000000 16 H 2.822243 4.987864 5.703047 5.157250 3.775770 17 H 1.080686 3.743834 5.182269 5.709041 5.013758 18 H 4.107331 5.587540 5.730131 4.392434 2.502208 19 H 1.079905 2.481275 4.410060 5.735079 5.614296 16 17 18 19 16 H 0.000000 17 H 2.242273 0.000000 18 H 1.804186 3.856469 0.000000 19 H 3.857777 1.801340 5.186665 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 16 0 1.632444 0.245464 -0.297330 2 8 0 0.781281 -0.979766 -1.115957 3 8 0 1.575314 1.506412 -1.022804 4 6 0 -1.379546 -0.179827 -0.407425 5 6 0 -0.844908 0.829047 0.541081 6 6 0 0.460306 0.396756 1.164796 7 6 0 0.341302 -0.990551 1.702549 8 6 0 -0.153740 -1.910879 0.859445 9 6 0 -0.470143 -1.399924 -0.530604 10 6 0 -2.518254 -0.073800 -1.092851 11 6 0 -1.422083 2.000551 0.819563 12 1 0 0.854034 1.128021 1.892799 13 1 0 0.647614 -1.180068 2.723995 14 1 0 -0.313969 -2.954726 1.082907 15 1 0 -0.835142 -2.172317 -1.236829 16 1 0 -3.177285 0.781575 -1.023917 17 1 0 -2.344694 2.332436 0.365115 18 1 0 -2.872194 -0.826098 -1.783783 19 1 0 -1.007844 2.722348 1.507756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589880 1.1201700 0.9672866 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 352.8108203178 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001187 0.001066 -0.002374 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.323570593113E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 16 -0.000009053 0.000077820 0.000226700 2 8 -0.000062273 0.000001430 -0.000074174 3 8 -0.000044596 -0.000041372 -0.000004042 4 6 0.000006210 -0.000047505 0.000050501 5 6 -0.000044075 -0.000009659 0.000023432 6 6 0.000130429 0.000044613 -0.000185026 7 6 -0.000076217 -0.000089996 0.000002079 8 6 0.000071901 -0.000021732 0.000041035 9 6 -0.000017952 0.000009399 -0.000001825 10 6 0.000090075 0.000076393 -0.000104485 11 6 0.000015288 0.000014643 -0.000022806 12 1 0.000035167 0.000012780 -0.000020660 13 1 -0.000001425 0.000007948 -0.000007434 14 1 -0.000006101 0.000005672 0.000004584 15 1 -0.000025523 -0.000007616 0.000012304 16 1 -0.000019124 -0.000000996 0.000015098 17 1 -0.000015585 -0.000010086 0.000020495 18 1 -0.000019780 -0.000020142 0.000018494 19 1 -0.000007366 -0.000001593 0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226700 RMS 0.000056858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185551 RMS 0.000027108 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= -3.42D-06 DEPred=-2.67D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2981D-02 Trust test= 1.28D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00380 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03281 0.04952 0.05275 0.05326 0.06998 Eigenvalues --- 0.07800 0.08419 0.10461 0.11243 0.12616 Eigenvalues --- 0.13505 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18470 0.20727 0.23248 Eigenvalues --- 0.24998 0.25030 0.28357 0.28665 0.29797 Eigenvalues --- 0.31380 0.32231 0.32773 0.33206 0.34092 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58393 0.59002 Eigenvalues --- 0.92971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.60619548D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39132 -0.38990 -0.00141 Iteration 1 RMS(Cart)= 0.00395216 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R2 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R3 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55178 R4 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R5 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R6 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R7 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R8 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R9 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R10 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R11 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R12 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R13 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R14 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R15 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R16 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R20 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 A1 1.94363 -0.00003 -0.00055 -0.00054 -0.00110 1.94253 A2 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A3 1.86855 -0.00002 0.00044 -0.00005 0.00040 1.86895 A4 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 A5 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A6 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A7 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A8 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A9 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A10 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A11 1.81393 0.00001 0.00104 0.00043 0.00147 1.81540 A12 1.82874 0.00002 -0.00017 0.00029 0.00011 1.82886 A13 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A14 1.92413 -0.00001 -0.00072 -0.00044 -0.00117 1.92297 A15 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A16 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A17 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A18 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A19 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A20 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A21 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A22 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A23 1.89272 -0.00004 0.00022 -0.00055 -0.00032 1.89240 A24 1.86417 0.00000 -0.00018 -0.00007 -0.00026 1.86391 A25 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A26 1.89656 0.00002 -0.00007 0.00051 0.00044 1.89700 A27 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A28 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A29 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A30 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A31 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A33 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A34 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 D1 -1.88435 0.00001 0.00004 0.00086 0.00090 -1.88345 D2 0.05973 -0.00002 0.00042 0.00071 0.00113 0.06086 D3 -1.08026 0.00000 0.00030 -0.00025 0.00006 -1.08020 D4 0.93963 0.00000 -0.00014 -0.00044 -0.00058 0.93905 D5 3.08568 0.00001 -0.00012 -0.00042 -0.00054 3.08514 D6 0.92505 -0.00003 -0.00014 -0.00080 -0.00094 0.92411 D7 2.94494 -0.00003 -0.00058 -0.00100 -0.00157 2.94336 D8 -1.19220 -0.00002 -0.00056 -0.00097 -0.00154 -1.19374 D9 1.00034 0.00002 -0.00048 -0.00027 -0.00076 0.99958 D10 -1.04078 0.00000 -0.00042 -0.00056 -0.00098 -1.04176 D11 3.12409 0.00000 -0.00044 -0.00050 -0.00094 3.12314 D12 -0.01099 0.00003 0.00217 0.00276 0.00493 -0.00606 D13 3.11791 0.00002 0.00344 0.00284 0.00628 3.12419 D14 3.12977 0.00004 0.00237 0.00393 0.00630 3.13607 D15 -0.02451 0.00003 0.00363 0.00401 0.00765 -0.01686 D16 -1.13402 -0.00002 -0.00104 -0.00193 -0.00297 -1.13699 D17 0.88618 -0.00002 -0.00118 -0.00203 -0.00321 0.88297 D18 -3.13476 -0.00001 -0.00109 -0.00186 -0.00294 -3.13770 D19 2.00836 -0.00003 -0.00123 -0.00305 -0.00429 2.00408 D20 -2.25462 -0.00003 -0.00137 -0.00316 -0.00453 -2.25915 D21 0.00763 -0.00002 -0.00128 -0.00298 -0.00426 0.00337 D22 0.00365 -0.00002 0.00044 -0.00172 -0.00128 0.00237 D23 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D24 -3.13884 -0.00001 0.00066 -0.00044 0.00022 -3.13863 D25 -0.01174 0.00003 -0.00030 0.00209 0.00179 -0.00996 D26 1.08537 0.00001 -0.00190 -0.00174 -0.00364 1.08174 D27 -0.86617 -0.00001 -0.00192 -0.00210 -0.00401 -0.87018 D28 -3.11490 -0.00002 -0.00165 -0.00179 -0.00344 -3.11834 D29 -2.04388 0.00002 -0.00313 -0.00182 -0.00495 -2.04883 D30 2.28776 0.00000 -0.00315 -0.00217 -0.00532 2.28244 D31 0.03903 -0.00001 -0.00289 -0.00187 -0.00475 0.03428 D32 -0.00983 0.00003 -0.00106 0.00129 0.00022 -0.00960 D33 -3.13148 0.00000 -0.00026 -0.00068 -0.00094 -3.13242 D34 3.11784 0.00002 0.00033 0.00137 0.00170 3.11954 D35 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D36 -1.05802 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D37 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D38 0.88391 0.00001 0.00049 0.00047 0.00096 0.88487 D39 -2.25166 0.00000 0.00067 0.00065 0.00132 -2.25035 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 0.03581 -0.00002 0.00044 0.00012 0.00056 0.03637 D43 -3.13327 0.00000 0.00025 0.00040 0.00065 -3.13261 D44 -3.11225 -0.00001 0.00024 -0.00007 0.00017 -3.11207 D45 0.00186 0.00000 0.00006 0.00020 0.00027 0.00213 D46 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D47 -0.92935 0.00002 -0.00027 0.00043 0.00016 -0.92918 D48 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D49 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D50 2.23768 0.00001 -0.00010 0.00017 0.00008 2.23776 D51 -0.02069 0.00000 -0.00010 -0.00003 -0.00014 -0.02083 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012456 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-9.872041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605845 0.076028 -0.231358 2 8 0 0.630111 -0.907695 -1.219503 3 8 0 1.722900 1.421234 -0.775431 4 6 0 -1.430687 0.055900 -0.423310 5 6 0 -0.800764 0.846683 0.663506 6 6 0 0.425847 0.171637 1.228462 7 6 0 0.121576 -1.250290 1.566149 8 6 0 -0.463302 -1.975197 0.599102 9 6 0 -0.678372 -1.241634 -0.708346 10 6 0 -2.526588 0.401626 -1.099452 11 6 0 -1.238154 2.029196 1.103279 12 1 0 0.889786 0.739863 2.054079 13 1 0 0.376220 -1.615996 2.553292 14 1 0 -0.758403 -3.010862 0.673366 15 1 0 -1.119191 -1.856693 -1.518272 16 1 0 -3.074770 1.316549 -0.917318 17 1 0 -2.102576 2.533316 0.695231 18 1 0 -2.952658 -0.196141 -1.893038 19 1 0 -0.756668 2.589250 1.891105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701822 0.000000 3 O 1.455780 2.610612 0.000000 4 C 3.042659 2.410254 3.454451 0.000000 5 C 2.680756 2.944650 2.961339 1.484355 0.000000 6 C 1.879523 2.683135 2.694332 2.487663 1.509780 7 C 2.682015 2.852339 3.896701 2.841409 2.462269 8 C 3.029614 2.375381 4.266681 2.471137 2.842716 9 C 2.679812 1.443926 3.586289 1.526702 2.501604 10 C 4.235163 3.419573 4.382093 1.333301 2.506903 11 C 3.699249 4.184621 3.559074 2.502287 1.335308 12 H 2.485284 3.673992 3.027288 3.462638 2.191590 13 H 3.482700 3.847094 4.703053 3.862682 3.319844 14 H 3.992127 3.151862 5.281983 3.325612 3.857789 15 H 3.580136 2.012440 4.401602 2.225755 3.488523 16 H 4.890561 4.331826 4.800908 2.129856 2.809071 17 H 4.544140 4.793155 4.246626 2.800028 2.130834 18 H 4.859547 3.714322 5.072059 2.130732 3.500578 19 H 4.050012 4.881359 3.823994 3.496953 2.132015 6 7 8 9 10 6 C 0.000000 7 C 1.492813 0.000000 8 C 2.407401 1.342666 0.000000 9 C 2.639670 2.411082 1.514526 0.000000 10 C 3.766822 4.104513 3.576524 2.503831 0.000000 11 C 2.497017 3.580244 4.109715 3.780697 3.026726 12 H 1.104429 2.188363 3.364426 3.743854 4.661628 13 H 2.225594 1.083067 2.157008 3.448274 5.083269 14 H 3.440767 2.161258 1.079444 2.246263 4.232544 15 H 3.747774 3.379479 2.219798 1.108422 2.693730 16 H 4.262571 4.793005 4.467089 3.511508 1.082017 17 H 3.500683 4.474486 4.798244 4.271841 2.818647 18 H 4.614468 4.746379 3.946225 2.769283 1.081036 19 H 2.771695 3.952086 4.752843 4.630221 4.106306 11 12 13 14 15 11 C 0.000000 12 H 2.663556 0.000000 13 H 4.242188 2.462323 0.000000 14 H 5.081060 4.323289 2.601373 0.000000 15 H 4.689010 4.851781 4.344171 2.503107 0.000000 16 H 2.822027 4.987933 5.705635 5.159681 3.775566 17 H 1.080678 3.743952 5.178185 5.704838 5.013863 18 H 4.107258 5.587505 5.732998 4.395888 2.501896 19 H 1.079889 2.481452 4.405226 5.730981 5.614418 16 17 18 19 16 H 0.000000 17 H 2.241873 0.000000 18 H 1.804210 3.856386 0.000000 19 H 3.857539 1.801309 5.186571 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 16 0 1.631603 0.251834 -0.296734 2 8 0 0.786569 -0.978937 -1.113630 3 8 0 1.568510 1.510273 -1.025875 4 6 0 -1.377420 -0.185118 -0.409125 5 6 0 -0.849404 0.825817 0.540886 6 6 0 0.458397 0.400727 1.164097 7 6 0 0.344610 -0.986276 1.704251 8 6 0 -0.146603 -1.909813 0.862501 9 6 0 -0.463847 -1.402443 -0.528801 10 6 0 -2.513308 -0.082224 -1.099678 11 6 0 -1.434761 1.992593 0.822025 12 1 0 0.849292 1.134920 1.890682 13 1 0 0.651026 -1.172820 2.726184 14 1 0 -0.303408 -2.953778 1.087775 15 1 0 -0.825604 -2.177415 -1.233888 16 1 0 -3.175163 0.771199 -1.033517 17 1 0 -2.360171 2.318636 0.369060 18 1 0 -2.862600 -0.836016 -1.791366 19 1 0 -1.025638 2.715670 1.511908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584579 1.1196938 0.9681534 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 352.8158386314 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000414 0.000468 -0.002132 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.323582887557E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 16 -0.000002108 0.000001822 0.000131634 2 8 -0.000020554 -0.000018157 -0.000099152 3 8 -0.000011970 0.000079342 -0.000014144 4 6 0.000015406 -0.000027402 0.000015125 5 6 -0.000027975 0.000011376 -0.000021609 6 6 0.000092331 -0.000026992 -0.000078339 7 6 -0.000032442 -0.000028060 0.000038002 8 6 0.000020564 -0.000013085 -0.000027478 9 6 -0.000035780 -0.000028004 0.000053449 10 6 -0.000005891 0.000013163 -0.000021478 11 6 -0.000008511 0.000001572 0.000017234 12 1 0.000009330 0.000004074 0.000018970 13 1 0.000003400 0.000010560 -0.000000121 14 1 0.000001784 -0.000002396 -0.000005728 15 1 -0.000017773 -0.000011773 0.000024697 16 1 0.000006649 0.000018208 -0.000014052 17 1 0.000000411 0.000003629 -0.000000983 18 1 0.000003604 0.000000454 -0.000007623 19 1 0.000009526 0.000011669 -0.000008403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131634 RMS 0.000033973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086069 RMS 0.000021661 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= -1.23D-06 DEPred=-9.87D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9599D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00269 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03582 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07972 0.08377 0.10616 0.11392 0.12934 Eigenvalues --- 0.14079 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18218 0.20717 0.22105 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31232 0.32369 0.32781 0.33252 0.33746 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51919 0.58387 0.59039 Eigenvalues --- 0.94216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29027505D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37401 -0.25287 -0.27546 0.15432 Iteration 1 RMS(Cart)= 0.00243016 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R2 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R3 3.55178 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R4 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R5 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R6 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R7 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R8 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R9 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R10 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R11 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R12 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R13 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R14 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R15 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R16 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R20 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 A1 1.94253 0.00001 -0.00045 0.00006 -0.00040 1.94213 A2 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A3 1.86895 -0.00004 -0.00009 0.00008 -0.00001 1.86894 A4 2.03499 -0.00003 -0.00010 -0.00024 -0.00035 2.03464 A5 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A6 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A7 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A8 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A9 2.18208 0.00001 0.00004 0.00004 0.00009 2.18216 A10 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A11 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A12 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A13 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A14 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A15 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A16 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A17 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A18 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A19 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A20 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A21 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A22 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A23 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A24 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 A25 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A26 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A27 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A28 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A29 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A30 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A31 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A32 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A33 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A34 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 D1 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 D2 0.06086 0.00000 0.00046 0.00034 0.00081 0.06167 D3 -1.08020 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D4 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D5 3.08514 0.00000 -0.00017 -0.00034 -0.00050 3.08463 D6 0.92411 -0.00001 -0.00061 -0.00013 -0.00074 0.92337 D7 2.94336 0.00000 -0.00076 -0.00020 -0.00096 2.94241 D8 -1.19374 0.00000 -0.00064 -0.00024 -0.00088 -1.19462 D9 0.99958 0.00003 -0.00028 0.00002 -0.00026 0.99931 D10 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04240 D11 3.12314 0.00001 -0.00042 -0.00005 -0.00047 3.12267 D12 -0.00606 0.00001 0.00166 0.00114 0.00280 -0.00327 D13 3.12419 0.00001 0.00139 0.00133 0.00272 3.12691 D14 3.13607 0.00002 0.00317 0.00165 0.00482 3.14089 D15 -0.01686 0.00002 0.00290 0.00185 0.00474 -0.01212 D16 -1.13699 -0.00003 -0.00102 -0.00104 -0.00206 -1.13905 D17 0.88297 -0.00002 -0.00115 -0.00092 -0.00208 0.88089 D18 -3.13770 -0.00001 -0.00091 -0.00109 -0.00200 -3.13971 D19 2.00408 -0.00004 -0.00247 -0.00153 -0.00400 2.00008 D20 -2.25915 -0.00002 -0.00260 -0.00142 -0.00402 -2.26317 D21 0.00337 -0.00002 -0.00236 -0.00158 -0.00394 -0.00057 D22 0.00237 0.00001 -0.00079 0.00033 -0.00046 0.00191 D23 3.13104 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D24 -3.13863 0.00002 0.00085 0.00089 0.00175 -3.13688 D25 -0.00996 0.00000 0.00106 0.00008 0.00113 -0.00882 D26 1.08174 0.00004 -0.00109 -0.00060 -0.00170 1.08004 D27 -0.87018 0.00001 -0.00127 -0.00084 -0.00212 -0.87230 D28 -3.11834 0.00001 -0.00133 -0.00033 -0.00167 -3.12001 D29 -2.04883 0.00004 -0.00083 -0.00080 -0.00162 -2.05045 D30 2.28244 0.00001 -0.00101 -0.00103 -0.00204 2.28040 D31 0.03428 0.00001 -0.00107 -0.00053 -0.00160 0.03269 D32 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00932 D33 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D34 3.11954 0.00000 -0.00004 0.00024 0.00020 3.11974 D35 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D36 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D37 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D38 0.88487 -0.00001 0.00028 0.00027 0.00056 0.88542 D39 -2.25035 -0.00001 0.00033 0.00019 0.00051 -2.24983 D40 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D41 -0.01148 0.00000 0.00028 -0.00018 0.00011 -0.01138 D42 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D43 -3.13261 -0.00001 0.00020 -0.00015 0.00006 -3.13256 D44 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D45 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D46 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D47 -0.92918 0.00002 0.00019 0.00033 0.00052 -0.92867 D48 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D49 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D50 2.23776 0.00001 0.00012 0.00034 0.00046 2.23822 D51 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007632 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-3.417456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604827 0.076170 -0.232972 2 8 0 0.628774 -0.908960 -1.219783 3 8 0 1.719969 1.421050 -0.778319 4 6 0 -1.430750 0.055762 -0.423048 5 6 0 -0.801225 0.846190 0.664271 6 6 0 0.426522 0.171856 1.227789 7 6 0 0.122573 -1.249953 1.566603 8 6 0 -0.463113 -1.975336 0.600427 9 6 0 -0.679314 -1.242487 -0.707241 10 6 0 -2.524477 0.403409 -1.101756 11 6 0 -1.239685 2.027757 1.105513 12 1 0 0.891310 0.740515 2.052689 13 1 0 0.378137 -1.615020 2.553727 14 1 0 -0.758202 -3.010945 0.675460 15 1 0 -1.121127 -1.858142 -1.516163 16 1 0 -3.071124 1.319612 -0.921356 17 1 0 -2.105018 2.531243 0.698620 18 1 0 -2.949781 -0.193691 -1.896268 19 1 0 -0.758143 2.587744 1.893351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702045 0.000000 3 O 1.455804 2.610468 0.000000 4 C 3.041591 2.409795 3.452138 0.000000 5 C 2.680870 2.945353 2.961072 1.484365 0.000000 6 C 1.879197 2.683222 2.694061 2.487609 1.509848 7 C 2.682191 2.852448 3.896741 2.841903 2.461995 8 C 3.029787 2.375402 4.266407 2.471676 2.842429 9 C 2.679756 1.443965 3.585533 1.526720 2.501695 10 C 4.232378 3.417489 4.376702 1.333320 2.506891 11 C 3.700200 4.185982 3.560402 2.502352 1.335306 12 H 2.484895 3.674066 3.027278 3.462675 2.191699 13 H 3.482898 3.847169 4.703272 3.863259 3.319411 14 H 3.992423 3.151823 5.281798 3.326219 3.857391 15 H 3.580359 2.012695 4.401061 2.225713 3.488559 16 H 4.887181 4.329530 4.794301 2.129895 2.809054 17 H 4.545129 4.794672 4.247870 2.800139 2.130836 18 H 4.856319 3.711508 5.065941 2.130742 3.500572 19 H 4.051281 4.882835 3.826230 3.497003 2.132018 6 7 8 9 10 6 C 0.000000 7 C 1.492890 0.000000 8 C 2.407378 1.342648 0.000000 9 C 2.639618 2.411108 1.514531 0.000000 10 C 3.766801 4.106168 3.578418 2.503845 0.000000 11 C 2.497111 3.579348 4.108884 3.780819 3.026753 12 H 1.104472 2.188423 3.364427 3.743844 4.661734 13 H 2.225619 1.083052 2.157060 3.448317 5.085448 14 H 3.440765 2.161248 1.079442 2.246225 4.235096 15 H 3.747717 3.379368 2.219610 1.108415 2.693647 16 H 4.262592 4.795029 4.469253 3.511545 1.082033 17 H 3.500774 4.473589 4.797369 4.272015 2.818684 18 H 4.614410 4.748318 3.948578 2.769256 1.081046 19 H 2.771807 3.950992 4.751883 4.630331 4.106327 11 12 13 14 15 11 C 0.000000 12 H 2.663695 0.000000 13 H 4.240813 2.462302 0.000000 14 H 5.079891 4.323321 2.601492 0.000000 15 H 4.689078 4.851765 4.344065 2.502775 0.000000 16 H 2.822027 4.988104 5.708386 5.162669 3.775500 17 H 1.080677 3.744088 5.176773 5.703534 5.013981 18 H 4.107304 5.587574 5.735649 4.399287 2.501770 19 H 1.079887 2.481600 4.403459 5.729623 5.614485 16 17 18 19 16 H 0.000000 17 H 2.241815 0.000000 18 H 1.804234 3.856466 0.000000 19 H 3.857541 1.801291 5.186605 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 16 0 1.630452 0.256186 -0.297335 2 8 0 0.788703 -0.977491 -1.113703 3 8 0 1.562526 1.514137 -1.026929 4 6 0 -1.376415 -0.188258 -0.409086 5 6 0 -0.851631 0.823132 0.542245 6 6 0 0.458070 0.401659 1.164082 7 6 0 0.347958 -0.985630 1.704477 8 6 0 -0.141358 -1.910373 0.862975 9 6 0 -0.460474 -1.403877 -0.528224 10 6 0 -2.510455 -0.086049 -1.102808 11 6 0 -1.440980 1.987384 0.825490 12 1 0 0.847637 1.136854 1.890433 13 1 0 0.655345 -1.171247 2.726269 14 1 0 -0.295565 -2.954703 1.088339 15 1 0 -0.820926 -2.179929 -1.232782 16 1 0 -3.173165 0.766857 -1.038293 17 1 0 -2.367885 2.310754 0.373670 18 1 0 -2.856934 -0.839698 -1.796080 19 1 0 -1.033862 2.711040 1.515949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576711 1.1198701 0.9688637 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 352.8224592355 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000193 -0.000034 -0.001295 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.323587810228E-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 16 -0.000002089 -0.000038517 0.000035856 2 8 -0.000003510 -0.000012413 -0.000047350 3 8 0.000002439 0.000081420 -0.000011263 4 6 0.000018379 -0.000000481 -0.000014758 5 6 -0.000009375 0.000011319 -0.000029372 6 6 0.000019520 -0.000030738 -0.000000996 7 6 0.000005262 0.000001480 0.000018424 8 6 -0.000000195 0.000008180 -0.000031431 9 6 -0.000036202 -0.000025424 0.000061823 10 6 0.000012624 0.000013704 -0.000017653 11 6 0.000008726 -0.000000490 0.000002600 12 1 -0.000006583 0.000000004 0.000015277 13 1 -0.000000896 0.000005223 0.000001430 14 1 0.000003342 -0.000006123 -0.000003834 15 1 -0.000004035 -0.000004425 0.000011321 16 1 -0.000001205 0.000001292 0.000001818 17 1 -0.000003626 -0.000000968 0.000002412 18 1 -0.000004645 -0.000006136 0.000005475 19 1 0.000002068 0.000003094 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081420 RMS 0.000020311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079628 RMS 0.000013294 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= -4.92D-07 DEPred=-3.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03752 0.04961 0.05281 0.05394 0.06936 Eigenvalues --- 0.08022 0.08233 0.10620 0.11449 0.12229 Eigenvalues --- 0.13617 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17759 0.20634 0.21732 Eigenvalues --- 0.25011 0.25048 0.28146 0.28691 0.29757 Eigenvalues --- 0.31309 0.32191 0.32782 0.33180 0.33621 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37610 0.51868 0.58403 0.59061 Eigenvalues --- 0.94159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.28968717D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53742 -0.55201 -0.17393 0.23550 -0.04699 Iteration 1 RMS(Cart)= 0.00077644 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R2 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R3 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R4 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R5 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R6 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R7 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R8 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R9 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R10 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R11 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R12 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R13 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R14 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R15 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R16 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R20 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 A1 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A2 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A3 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A4 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A5 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A6 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A7 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A8 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A9 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A10 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A11 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A12 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A13 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A14 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A15 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A16 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A17 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A18 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A19 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A20 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A21 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A22 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A23 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A24 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A25 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A26 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A27 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A28 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A29 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A30 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A31 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 -1.88259 0.00002 0.00034 0.00018 0.00052 -1.88208 D2 0.06167 0.00000 0.00024 0.00012 0.00036 0.06203 D3 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D4 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D5 3.08463 0.00000 -0.00023 0.00000 -0.00023 3.08441 D6 0.92337 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D7 2.94241 0.00001 -0.00021 -0.00002 -0.00023 2.94218 D8 -1.19462 0.00001 -0.00021 0.00006 -0.00015 -1.19476 D9 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D10 -1.04240 0.00000 -0.00017 -0.00010 -0.00027 -1.04267 D11 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D12 -0.00327 0.00000 0.00065 0.00021 0.00086 -0.00241 D13 3.12691 0.00001 0.00034 0.00048 0.00082 3.12773 D14 3.14089 0.00000 0.00133 0.00007 0.00140 -3.14089 D15 -0.01212 0.00000 0.00102 0.00034 0.00137 -0.01075 D16 -1.13905 -0.00003 -0.00069 -0.00020 -0.00088 -1.13994 D17 0.88089 -0.00001 -0.00063 -0.00020 -0.00083 0.88006 D18 -3.13971 -0.00001 -0.00067 -0.00006 -0.00074 -3.14044 D19 2.00008 -0.00002 -0.00134 -0.00006 -0.00141 1.99867 D20 -2.26317 -0.00001 -0.00128 -0.00007 -0.00135 -2.26452 D21 -0.00057 0.00000 -0.00133 0.00007 -0.00126 -0.00183 D22 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D23 3.12997 0.00001 -0.00016 0.00024 0.00007 3.13004 D24 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D25 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D26 1.08004 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D27 -0.87230 0.00001 -0.00041 -0.00006 -0.00047 -0.87277 D28 -3.12001 0.00001 -0.00019 -0.00011 -0.00031 -3.12031 D29 -2.05045 0.00002 0.00009 -0.00036 -0.00026 -2.05072 D30 2.28040 0.00000 -0.00011 -0.00033 -0.00043 2.27996 D31 0.03269 0.00000 0.00011 -0.00038 -0.00027 0.03242 D32 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D33 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D34 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D35 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D36 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D37 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D38 0.88542 -0.00001 0.00012 -0.00011 0.00000 0.88543 D39 -2.24983 -0.00001 0.00005 -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 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D43 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D44 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D45 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D46 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D47 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D48 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D49 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D50 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D51 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002793 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-7.379959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604277 0.076462 -0.233540 2 8 0 0.628187 -0.909283 -1.219950 3 8 0 1.718491 1.421510 -0.778850 4 6 0 -1.430724 0.055725 -0.423037 5 6 0 -0.801314 0.846028 0.664434 6 6 0 0.426646 0.171785 1.227694 7 6 0 0.122917 -1.249994 1.566787 8 6 0 -0.462994 -1.975499 0.600841 9 6 0 -0.679712 -1.242850 -0.706783 10 6 0 -2.523713 0.404022 -1.102610 11 6 0 -1.239910 2.027408 1.106038 12 1 0 0.891531 0.740527 2.052516 13 1 0 0.378813 -1.614873 2.553890 14 1 0 -0.757869 -3.011171 0.676000 15 1 0 -1.121886 -1.858755 -1.515302 16 1 0 -3.069860 1.320638 -0.922760 17 1 0 -2.105462 2.530795 0.699480 18 1 0 -2.948985 -0.193051 -1.897165 19 1 0 -0.758277 2.587349 1.893861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610733 0.000000 4 C 3.040981 2.409445 3.451018 0.000000 5 C 2.680570 2.945419 2.960349 1.484362 0.000000 6 C 1.879124 2.683335 2.693863 2.487611 1.509885 7 C 2.682366 2.852592 3.896768 2.842200 2.462062 8 C 3.029909 2.375453 4.266392 2.471983 2.842450 9 C 2.679766 1.444024 3.585441 1.526705 2.501687 10 C 4.231179 3.416579 4.374517 1.333325 2.506885 11 C 3.700008 4.186187 3.559783 2.502402 1.335305 12 H 2.484963 3.674269 3.027248 3.462684 2.191717 13 H 3.483123 3.847326 4.703352 3.863601 3.319454 14 H 3.992552 3.151779 5.281819 3.326630 3.857461 15 H 3.580494 2.012830 4.401163 2.225681 3.488533 16 H 4.885750 4.328559 4.791575 2.129905 2.809046 17 H 4.544936 4.794912 4.247186 2.800230 2.130838 18 H 4.855150 3.710494 5.063869 2.130741 3.500566 19 H 4.051179 4.883086 3.825826 3.497044 2.132027 6 7 8 9 10 6 C 0.000000 7 C 1.492879 0.000000 8 C 2.407329 1.342648 0.000000 9 C 2.639587 2.411096 1.514470 0.000000 10 C 3.766812 4.106836 3.579166 2.503839 0.000000 11 C 2.497108 3.579239 4.108782 3.780838 3.026823 12 H 1.104499 2.188349 3.364357 3.743837 4.661753 13 H 2.225585 1.083048 2.157103 3.448313 5.086314 14 H 3.440734 2.161257 1.079452 2.246142 4.236178 15 H 3.747675 3.379260 2.219421 1.108404 2.693621 16 H 4.262613 4.795813 4.470082 3.511542 1.082038 17 H 3.500787 4.473506 4.797303 4.272088 2.818798 18 H 4.614405 4.748966 3.949343 2.769241 1.081050 19 H 2.771781 3.950782 4.751702 4.630329 4.106399 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240607 2.462147 0.000000 14 H 5.079821 4.323258 2.601570 0.000000 15 H 4.689096 4.851745 4.343950 2.502474 0.000000 16 H 2.822103 4.988127 5.709436 5.163904 3.775480 17 H 1.080679 3.744026 5.176584 5.703503 5.014063 18 H 4.107384 5.587585 5.736524 4.400451 2.501736 19 H 1.079892 2.481489 4.403099 5.729451 5.614484 16 17 18 19 16 H 0.000000 17 H 2.241920 0.000000 18 H 1.804253 3.856608 0.000000 19 H 3.857632 1.801291 5.186684 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 16 0 1.629880 0.257546 -0.297910 2 8 0 0.788904 -0.976903 -1.114206 3 8 0 1.560086 1.515804 -1.026937 4 6 0 -1.376086 -0.189021 -0.408880 5 6 0 -0.851958 0.822208 0.542979 6 6 0 0.458297 0.401429 1.164211 7 6 0 0.349390 -0.986058 1.704309 8 6 0 -0.139617 -1.910895 0.862732 9 6 0 -0.459721 -1.404292 -0.528134 10 6 0 -2.509637 -0.086665 -1.103387 11 6 0 -1.442156 1.985799 0.827166 12 1 0 0.847545 1.136667 1.890729 13 1 0 0.657327 -1.171669 2.725933 14 1 0 -0.292878 -2.955436 1.087808 15 1 0 -0.820063 -2.180527 -1.232529 16 1 0 -3.172470 0.766165 -1.039052 17 1 0 -2.369532 2.308659 0.375942 18 1 0 -2.855669 -0.840233 -1.796977 19 1 0 -1.035341 2.709403 1.517866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572624 1.1201246 0.9691566 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 352.8268274972 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000128 -0.000363 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.323588812599E-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 16 0.000001299 -0.000027957 -0.000014272 2 8 0.000019376 0.000001597 0.000000447 3 8 0.000002785 0.000025810 -0.000002099 4 6 -0.000002474 0.000003389 0.000001023 5 6 -0.000008783 0.000005723 -0.000013584 6 6 -0.000001806 -0.000008655 0.000015813 7 6 0.000003607 0.000006964 0.000001637 8 6 0.000001580 0.000006337 -0.000008025 9 6 -0.000015805 -0.000003732 0.000016740 10 6 -0.000002563 -0.000000403 0.000005080 11 6 0.000003862 -0.000002415 -0.000000996 12 1 -0.000002390 -0.000000564 0.000000820 13 1 -0.000000849 -0.000000527 -0.000000473 14 1 0.000000984 -0.000003428 0.000001091 15 1 -0.000000804 -0.000001369 -0.000002750 16 1 0.000003265 0.000001192 -0.000002018 17 1 -0.000000705 -0.000000666 0.000000240 18 1 0.000000904 0.000000002 -0.000000058 19 1 -0.000001485 -0.000001296 0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027957 RMS 0.000007847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024850 RMS 0.000003966 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= -1.00D-07 DEPred=-7.38D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01197 0.01227 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03855 0.04961 0.05279 0.05323 0.07017 Eigenvalues --- 0.07157 0.08247 0.10001 0.11240 0.11812 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20684 0.22400 Eigenvalues --- 0.24955 0.25056 0.28109 0.28694 0.29817 Eigenvalues --- 0.31376 0.31939 0.32793 0.33195 0.33903 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37634 0.51679 0.58426 0.59209 Eigenvalues --- 0.91278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.12286998D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09867 -0.09141 -0.03495 0.03167 -0.00398 Iteration 1 RMS(Cart)= 0.00008270 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 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R2 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R3 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R4 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R6 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R7 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R8 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R9 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R10 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R11 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R12 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R13 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R14 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R15 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R16 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A2 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A3 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A4 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A5 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A6 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A7 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A8 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A9 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A10 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A11 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A12 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A13 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A14 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A15 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A16 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A17 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A18 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A19 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A20 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A21 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A22 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A23 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A24 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A25 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A26 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A27 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A28 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 D2 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D3 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D4 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D5 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D6 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D7 2.94218 0.00000 0.00001 0.00004 0.00005 2.94222 D8 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D9 0.99934 0.00000 0.00002 0.00000 0.00001 0.99936 D10 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D11 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D12 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00238 D13 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D14 -3.14089 0.00000 0.00002 0.00009 0.00011 -3.14078 D15 -0.01075 0.00000 -0.00001 0.00018 0.00018 -0.01058 D16 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D17 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D18 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D19 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D20 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D21 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D22 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D23 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 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 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D27 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D28 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D29 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D30 2.27996 0.00000 0.00006 -0.00011 -0.00006 2.27990 D31 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D32 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D33 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D34 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D35 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D36 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D37 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D38 0.88543 0.00000 -0.00002 0.00001 -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 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D43 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D44 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D45 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D46 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D47 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D48 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D49 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D50 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D51 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.135517D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4559 -DE/DX = 0.0 ! ! R3 R(1,6) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,9) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5267 -DE/DX = 0.0 ! ! R7 R(4,10) 1.3333 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R9 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4929 -DE/DX = 0.0 ! ! R11 R(6,12) 1.1045 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3426 -DE/DX = 0.0 ! ! R13 R(7,13) 1.083 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5145 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(9,15) 1.1084 -DE/DX = 0.0 ! ! R17 R(10,16) 1.082 -DE/DX = 0.0 ! ! R18 R(10,18) 1.0811 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0807 -DE/DX = 0.0 ! ! R20 R(11,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2816 -DE/DX = 0.0 ! ! A2 A(2,1,6) 96.9288 -DE/DX = 0.0 ! ! A3 A(3,1,6) 107.0713 -DE/DX = 0.0 ! ! A4 A(1,2,9) 116.5649 -DE/DX = 0.0 ! ! A5 A(5,4,9) 112.3607 -DE/DX = 0.0 ! ! A6 A(5,4,10) 125.5855 -DE/DX = 0.0 ! ! A7 A(9,4,10) 122.0535 -DE/DX = 0.0 ! ! A8 A(4,5,6) 112.3586 -DE/DX = 0.0 ! ! A9 A(4,5,11) 125.0336 -DE/DX = 0.0 ! ! A10 A(6,5,11) 122.6044 -DE/DX = 0.0 ! ! A11 A(1,6,5) 104.0188 -DE/DX = 0.0 ! ! A12 A(1,6,7) 104.822 -DE/DX = 0.0 ! ! A13 A(1,6,12) 110.0632 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.1547 -DE/DX = 0.0 ! ! A15 A(5,6,12) 113.0138 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9799 -DE/DX = 0.0 ! ! A17 A(6,7,8) 116.1033 -DE/DX = 0.0 ! ! A18 A(6,7,13) 118.6726 -DE/DX = 0.0 ! ! A19 A(8,7,13) 125.2231 -DE/DX = 0.0 ! ! A20 A(7,8,9) 114.9744 -DE/DX = 0.0 ! ! A21 A(7,8,14) 125.9837 -DE/DX = 0.0 ! ! A22 A(9,8,14) 119.0238 -DE/DX = 0.0 ! ! A23 A(2,9,4) 108.3675 -DE/DX = 0.0 ! ! A24 A(2,9,8) 106.7967 -DE/DX = 0.0 ! ! A25 A(2,9,15) 103.3239 -DE/DX = 0.0 ! ! A26 A(4,9,8) 108.7476 -DE/DX = 0.0 ! ! A27 A(4,9,15) 114.3285 -DE/DX = 0.0 ! ! A28 A(8,9,15) 114.714 -DE/DX = 0.0 ! ! A29 A(4,10,16) 123.3897 -DE/DX = 0.0 ! ! A30 A(4,10,18) 123.5601 -DE/DX = 0.0 ! ! A31 A(16,10,18) 113.0464 -DE/DX = 0.0 ! ! A32 A(5,11,17) 123.4198 -DE/DX = 0.0 ! ! A33 A(5,11,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(17,11,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -107.835 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 3.554 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -61.9326 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 53.7527 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 176.7235 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 52.889 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 168.5742 -DE/DX = 0.0 ! ! D8 D(3,1,6,12) -68.4549 -DE/DX = 0.0 ! ! D9 D(1,2,9,4) 57.258 -DE/DX = 0.0 ! ! D10 D(1,2,9,8) -59.7406 -DE/DX = 0.0 ! ! D11 D(1,2,9,15) 178.9076 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.1378 -DE/DX = 0.0 ! ! D13 D(9,4,5,11) 179.2057 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) -179.9598 -DE/DX = 0.0 ! ! D15 D(10,4,5,11) -0.6162 -DE/DX = 0.0 ! ! D16 D(5,4,9,2) -65.3135 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 50.4235 -DE/DX = 0.0 ! ! D18 D(5,4,9,15) -179.934 -DE/DX = 0.0 ! ! D19 D(10,4,9,2) 114.5156 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) -129.7473 -DE/DX = 0.0 ! ! D21 D(10,4,9,15) -0.1049 -DE/DX = 0.0 ! ! D22 D(5,4,10,16) 0.097 -DE/DX = 0.0 ! ! D23 D(5,4,10,18) 179.3383 -DE/DX = 0.0 ! ! D24 D(9,4,10,16) -179.7087 -DE/DX = 0.0 ! ! D25 D(9,4,10,18) -0.4674 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 61.8645 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -50.0059 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) -178.7807 -DE/DX = 0.0 ! ! D29 D(11,5,6,1) -117.4974 -DE/DX = 0.0 ! ! D30 D(11,5,6,7) 130.6322 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 1.8573 -DE/DX = 0.0 ! ! D32 D(4,5,11,17) -0.5217 -DE/DX = 0.0 ! ! D33 D(4,5,11,19) -179.431 -DE/DX = 0.0 ! ! D34 D(6,5,11,17) 178.7576 -DE/DX = 0.0 ! ! D35 D(6,5,11,19) -0.1517 -DE/DX = 0.0 ! ! D36 D(1,6,7,8) -60.6176 -DE/DX = 0.0 ! ! D37 D(1,6,7,13) 119.7456 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 50.7314 -DE/DX = 0.0 ! ! D39 D(5,6,7,13) -128.9054 -DE/DX = 0.0 ! ! D40 D(12,6,7,8) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,6,7,13) -0.6584 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 2.0802 -DE/DX = 0.0 ! ! D43 D(6,7,8,14) -179.4918 -DE/DX = 0.0 ! ! D44 D(13,7,8,9) -178.3099 -DE/DX = 0.0 ! ! D45 D(13,7,8,14) 0.118 -DE/DX = 0.0 ! ! D46 D(7,8,9,2) 63.5596 -DE/DX = 0.0 ! ! D47 D(7,8,9,4) -53.1872 -DE/DX = 0.0 ! ! D48 D(7,8,9,15) 177.3834 -DE/DX = 0.0 ! ! D49 D(14,8,9,2) -114.9857 -DE/DX = 0.0 ! ! D50 D(14,8,9,4) 128.2675 -DE/DX = 0.0 ! ! D51 D(14,8,9,15) -1.1618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604277 0.076462 -0.233540 2 8 0 0.628187 -0.909283 -1.219950 3 8 0 1.718491 1.421510 -0.778850 4 6 0 -1.430724 0.055725 -0.423037 5 6 0 -0.801314 0.846028 0.664434 6 6 0 0.426646 0.171785 1.227694 7 6 0 0.122917 -1.249994 1.566787 8 6 0 -0.462994 -1.975499 0.600841 9 6 0 -0.679712 -1.242850 -0.706783 10 6 0 -2.523713 0.404022 -1.102610 11 6 0 -1.239910 2.027408 1.106038 12 1 0 0.891531 0.740527 2.052516 13 1 0 0.378813 -1.614873 2.553890 14 1 0 -0.757869 -3.011171 0.676000 15 1 0 -1.121886 -1.858755 -1.515302 16 1 0 -3.069860 1.320638 -0.922760 17 1 0 -2.105462 2.530795 0.699480 18 1 0 -2.948985 -0.193051 -1.897165 19 1 0 -0.758277 2.587349 1.893861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610733 0.000000 4 C 3.040981 2.409445 3.451018 0.000000 5 C 2.680570 2.945419 2.960349 1.484362 0.000000 6 C 1.879124 2.683335 2.693863 2.487611 1.509885 7 C 2.682366 2.852592 3.896768 2.842200 2.462062 8 C 3.029909 2.375453 4.266392 2.471983 2.842450 9 C 2.679766 1.444024 3.585441 1.526705 2.501687 10 C 4.231179 3.416579 4.374517 1.333325 2.506885 11 C 3.700008 4.186187 3.559783 2.502402 1.335305 12 H 2.484963 3.674269 3.027248 3.462684 2.191717 13 H 3.483123 3.847326 4.703352 3.863601 3.319454 14 H 3.992552 3.151779 5.281819 3.326630 3.857461 15 H 3.580494 2.012830 4.401163 2.225681 3.488533 16 H 4.885750 4.328559 4.791575 2.129905 2.809046 17 H 4.544936 4.794912 4.247186 2.800230 2.130838 18 H 4.855150 3.710494 5.063869 2.130741 3.500566 19 H 4.051179 4.883086 3.825826 3.497044 2.132027 6 7 8 9 10 6 C 0.000000 7 C 1.492879 0.000000 8 C 2.407329 1.342648 0.000000 9 C 2.639587 2.411096 1.514470 0.000000 10 C 3.766812 4.106836 3.579166 2.503839 0.000000 11 C 2.497108 3.579239 4.108782 3.780838 3.026823 12 H 1.104499 2.188349 3.364357 3.743837 4.661753 13 H 2.225585 1.083048 2.157103 3.448313 5.086314 14 H 3.440734 2.161257 1.079452 2.246142 4.236178 15 H 3.747675 3.379260 2.219421 1.108404 2.693621 16 H 4.262613 4.795813 4.470082 3.511542 1.082038 17 H 3.500787 4.473506 4.797303 4.272088 2.818798 18 H 4.614405 4.748966 3.949343 2.769241 1.081050 19 H 2.771781 3.950782 4.751702 4.630329 4.106399 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240607 2.462147 0.000000 14 H 5.079821 4.323258 2.601570 0.000000 15 H 4.689096 4.851745 4.343950 2.502474 0.000000 16 H 2.822103 4.988127 5.709436 5.163904 3.775480 17 H 1.080679 3.744026 5.176584 5.703503 5.014063 18 H 4.107384 5.587585 5.736524 4.400451 2.501736 19 H 1.079892 2.481489 4.403099 5.729451 5.614484 16 17 18 19 16 H 0.000000 17 H 2.241920 0.000000 18 H 1.804253 3.856608 0.000000 19 H 3.857632 1.801291 5.186684 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 16 0 1.629880 0.257546 -0.297910 2 8 0 0.788904 -0.976903 -1.114206 3 8 0 1.560086 1.515804 -1.026937 4 6 0 -1.376086 -0.189021 -0.408880 5 6 0 -0.851958 0.822208 0.542979 6 6 0 0.458297 0.401429 1.164211 7 6 0 0.349390 -0.986058 1.704309 8 6 0 -0.139617 -1.910895 0.862732 9 6 0 -0.459721 -1.404292 -0.528134 10 6 0 -2.509637 -0.086665 -1.103387 11 6 0 -1.442156 1.985799 0.827166 12 1 0 0.847545 1.136667 1.890729 13 1 0 0.657327 -1.171669 2.725933 14 1 0 -0.292878 -2.955436 1.087808 15 1 0 -0.820063 -2.180527 -1.232529 16 1 0 -3.172470 0.766165 -1.039052 17 1 0 -2.369532 2.308659 0.375942 18 1 0 -2.855669 -0.840233 -1.796977 19 1 0 -1.035341 2.709403 1.517866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572624 1.1201246 0.9691566 ********************************************************************** 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 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 2 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 3 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 4 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 5 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 6 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 7 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 8 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 9 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 10 2 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 11 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 12 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 13 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 14 3 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 15 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 16 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 17 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 18 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 19 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 20 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 21 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 22 5 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 23 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 24 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 25 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 26 6 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 27 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 28 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 29 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 30 7 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 31 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 32 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 33 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 34 8 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 35 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 36 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 37 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 38 9 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 39 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 40 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 41 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 42 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 43 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 44 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 45 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 46 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 47 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 48 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 49 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 50 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 51 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 52 14 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 53 15 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 54 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 55 17 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 56 18 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 57 19 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 2 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 3 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 4 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 5 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 6 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 7 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 8 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 9 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 10 2 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 11 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 12 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 13 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 14 3 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 15 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 16 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 17 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 18 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 19 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 20 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 21 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 22 5 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 23 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 24 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 25 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 26 6 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 27 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 28 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 29 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 30 7 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 31 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 32 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 33 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 34 8 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 35 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 36 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 37 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 38 9 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 39 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 40 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 41 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 42 10 C 1S -0.34280 0.26854 -0.15559 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16 1PY 1.41170 17 1PZ 1.61867 18 4 C 1S 1.10902 19 1PX 0.97873 20 1PY 0.97778 21 1PZ 0.98159 22 5 C 1S 1.08586 23 1PX 0.92592 24 1PY 0.95255 25 1PZ 0.94797 26 6 C 1S 1.13437 27 1PX 1.08974 28 1PY 1.06049 29 1PZ 1.13005 30 7 C 1S 1.10956 31 1PX 0.99174 32 1PY 0.94888 33 1PZ 1.04550 34 8 C 1S 1.12912 35 1PX 1.03394 36 1PY 1.07395 37 1PZ 1.01317 38 9 C 1S 1.10019 39 1PX 0.81678 40 1PY 0.97643 41 1PZ 0.95004 42 10 C 1S 1.12114 43 1PX 1.03337 44 1PY 1.12303 45 1PZ 1.03425 46 11 C 1S 1.12038 47 1PX 1.10700 48 1PY 1.04192 49 1PZ 1.09081 50 12 H 1S 0.82108 51 13 H 1S 0.85033 52 14 H 1S 0.83581 53 15 H 1S 0.85108 54 16 H 1S 0.83930 55 17 H 1S 0.83723 56 18 H 1S 0.84308 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572395 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 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1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.835805 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837229 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843083 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 S 1.177460 2 O -0.572395 3 O -0.652713 4 C -0.047123 5 C 0.087706 6 C -0.414659 7 C -0.095680 8 C -0.250173 9 C 0.156561 10 C -0.311786 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.164195 15 H 0.148924 16 H 0.160702 17 H 0.162771 18 H 0.156917 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177460 2 O -0.572395 3 O -0.652713 4 C -0.047123 5 C 0.087706 6 C -0.235736 7 C 0.053991 8 C -0.085979 9 C 0.305485 10 C 0.005833 11 C -0.036530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268274972D+02 E-N=-6.337254936856D+02 KE=-3.453672810163D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981538 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 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 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 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 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 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195068 48 V 0.206949 -0.169116 49 V 0.209804 -0.164204 50 V 0.211839 -0.215104 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 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672810163D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|S,1.6042765447,0.0764616446,-0.2335 40387|O,0.6281867703,-0.9092825276,-1.21995007|O,1.7184908767,1.421510 0184,-0.7788501974|C,-1.4307241938,0.0557247369,-0.4230369141|C,-0.801 3140739,0.8460280318,0.6644341282|C,0.4266460931,0.1717845429,1.227693 933|C,0.1229174031,-1.2499935937,1.5667868653|C,-0.4629944869,-1.97549 94083,0.6008410054|C,-0.679711546,-1.2428504638,-0.7067827144|C,-2.523 7133013,0.4040222029,-1.1026096685|C,-1.2399099906,2.0274084478,1.1060 382817|H,0.8915306223,0.7405273801,2.0525156858|H,0.378812526,-1.61487 28976,2.553890232|H,-0.7578692689,-3.0111712143,0.6759998257|H,-1.1218 857031,-1.8587546026,-1.5153018289|H,-3.0698603321,1.3206378855,-0.922 7599148|H,-2.105462249,2.5307947356,0.6994799171|H,-2.9489854584,-0.19 30505154,-1.8971647092|H,-0.7582772321,2.5873485969,1.8938605301||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.660e-009|RMSF=7.84 7e-006|Dipole=-0.406778,-0.735415,1.2791762|PG=C01 [X(C8H8O2S1)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:53:03 2018. 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.6042765447,0.0764616446,-0.233540387 O,0,0.6281867703,-0.9092825276,-1.21995007 O,0,1.7184908767,1.4215100184,-0.7788501974 C,0,-1.4307241938,0.0557247369,-0.4230369141 C,0,-0.8013140739,0.8460280318,0.6644341282 C,0,0.4266460931,0.1717845429,1.227693933 C,0,0.1229174031,-1.2499935937,1.5667868653 C,0,-0.4629944869,-1.9754994083,0.6008410054 C,0,-0.679711546,-1.2428504638,-0.7067827144 C,0,-2.5237133013,0.4040222029,-1.1026096685 C,0,-1.2399099906,2.0274084478,1.1060382817 H,0,0.8915306223,0.7405273801,2.0525156858 H,0,0.378812526,-1.6148728976,2.553890232 H,0,-0.7578692689,-3.0111712143,0.6759998257 H,0,-1.1218857031,-1.8587546026,-1.5153018289 H,0,-3.0698603321,1.3206378855,-0.9227599148 H,0,-2.105462249,2.5307947356,0.6994799171 H,0,-2.9489854584,-0.1930505154,-1.8971647092 H,0,-0.7582772321,2.5873485969,1.8938605301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4559 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.8791 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.444 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.3333 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5099 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.3353 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4929 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.1045 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3426 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.083 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5145 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(9,15) 1.1084 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.082 calculate D2E/DX2 analytically ! ! R18 R(10,18) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(11,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2816 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 96.9288 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 107.0713 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 116.5649 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 112.3607 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 125.5855 calculate D2E/DX2 analytically ! ! A7 A(9,4,10) 122.0535 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 112.3586 calculate D2E/DX2 analytically ! ! A9 A(4,5,11) 125.0336 calculate D2E/DX2 analytically ! ! A10 A(6,5,11) 122.6044 calculate D2E/DX2 analytically ! ! A11 A(1,6,5) 104.0188 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 104.822 calculate D2E/DX2 analytically ! ! A13 A(1,6,12) 110.0632 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 110.1547 calculate D2E/DX2 analytically ! ! A15 A(5,6,12) 113.0138 calculate D2E/DX2 analytically ! ! A16 A(7,6,12) 113.9799 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 116.1033 calculate D2E/DX2 analytically ! ! A18 A(6,7,13) 118.6726 calculate D2E/DX2 analytically ! ! A19 A(8,7,13) 125.2231 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 114.9744 calculate D2E/DX2 analytically ! ! A21 A(7,8,14) 125.9837 calculate D2E/DX2 analytically ! ! A22 A(9,8,14) 119.0238 calculate D2E/DX2 analytically ! ! A23 A(2,9,4) 108.3675 calculate D2E/DX2 analytically ! ! A24 A(2,9,8) 106.7967 calculate D2E/DX2 analytically ! ! A25 A(2,9,15) 103.3239 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 108.7476 calculate D2E/DX2 analytically ! ! A27 A(4,9,15) 114.3285 calculate D2E/DX2 analytically ! ! A28 A(8,9,15) 114.714 calculate D2E/DX2 analytically ! ! A29 A(4,10,16) 123.3897 calculate D2E/DX2 analytically ! ! A30 A(4,10,18) 123.5601 calculate D2E/DX2 analytically ! ! A31 A(16,10,18) 113.0464 calculate D2E/DX2 analytically ! ! A32 A(5,11,17) 123.4198 calculate D2E/DX2 analytically ! ! A33 A(5,11,19) 123.6087 calculate D2E/DX2 analytically ! ! A34 A(17,11,19) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,9) -107.835 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 3.554 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -61.9326 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) 53.7527 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,12) 176.7235 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) 52.889 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 168.5742 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,12) -68.4549 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,4) 57.258 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,8) -59.7406 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,15) 178.9076 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) -0.1378 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,11) 179.2057 calculate D2E/DX2 analytically ! ! D14 D(10,4,5,6) -179.9598 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,11) -0.6162 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,2) -65.3135 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,8) 50.4235 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,15) -179.934 calculate D2E/DX2 analytically ! ! D19 D(10,4,9,2) 114.5156 calculate D2E/DX2 analytically ! ! D20 D(10,4,9,8) -129.7473 calculate D2E/DX2 analytically ! ! D21 D(10,4,9,15) -0.1049 calculate D2E/DX2 analytically ! ! D22 D(5,4,10,16) 0.097 calculate D2E/DX2 analytically ! ! D23 D(5,4,10,18) 179.3383 calculate D2E/DX2 analytically ! ! D24 D(9,4,10,16) -179.7087 calculate D2E/DX2 analytically ! ! D25 D(9,4,10,18) -0.4674 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 61.8645 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -50.0059 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) -178.7807 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,1) -117.4974 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,7) 130.6322 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 1.8573 calculate D2E/DX2 analytically ! ! D32 D(4,5,11,17) -0.5217 calculate D2E/DX2 analytically ! ! D33 D(4,5,11,19) -179.431 calculate D2E/DX2 analytically ! ! D34 D(6,5,11,17) 178.7576 calculate D2E/DX2 analytically ! ! D35 D(6,5,11,19) -0.1517 calculate D2E/DX2 analytically ! ! D36 D(1,6,7,8) -60.6176 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,13) 119.7456 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) 50.7314 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,13) -128.9054 calculate D2E/DX2 analytically ! ! D40 D(12,6,7,8) 178.9784 calculate D2E/DX2 analytically ! ! D41 D(12,6,7,13) -0.6584 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) 2.0802 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,14) -179.4918 calculate D2E/DX2 analytically ! ! D44 D(13,7,8,9) -178.3099 calculate D2E/DX2 analytically ! ! D45 D(13,7,8,14) 0.118 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,2) 63.5596 calculate D2E/DX2 analytically ! ! D47 D(7,8,9,4) -53.1872 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,15) 177.3834 calculate D2E/DX2 analytically ! ! D49 D(14,8,9,2) -114.9857 calculate D2E/DX2 analytically ! ! D50 D(14,8,9,4) 128.2675 calculate D2E/DX2 analytically ! ! D51 D(14,8,9,15) -1.1618 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 16 0 1.604277 0.076462 -0.233540 2 8 0 0.628187 -0.909283 -1.219950 3 8 0 1.718491 1.421510 -0.778850 4 6 0 -1.430724 0.055725 -0.423037 5 6 0 -0.801314 0.846028 0.664434 6 6 0 0.426646 0.171785 1.227694 7 6 0 0.122917 -1.249994 1.566787 8 6 0 -0.462994 -1.975499 0.600841 9 6 0 -0.679712 -1.242850 -0.706783 10 6 0 -2.523713 0.404022 -1.102610 11 6 0 -1.239910 2.027408 1.106038 12 1 0 0.891531 0.740527 2.052516 13 1 0 0.378813 -1.614873 2.553890 14 1 0 -0.757869 -3.011171 0.676000 15 1 0 -1.121886 -1.858755 -1.515302 16 1 0 -3.069860 1.320638 -0.922760 17 1 0 -2.105462 2.530795 0.699480 18 1 0 -2.948985 -0.193051 -1.897165 19 1 0 -0.758277 2.587349 1.893861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610733 0.000000 4 C 3.040981 2.409445 3.451018 0.000000 5 C 2.680570 2.945419 2.960349 1.484362 0.000000 6 C 1.879124 2.683335 2.693863 2.487611 1.509885 7 C 2.682366 2.852592 3.896768 2.842200 2.462062 8 C 3.029909 2.375453 4.266392 2.471983 2.842450 9 C 2.679766 1.444024 3.585441 1.526705 2.501687 10 C 4.231179 3.416579 4.374517 1.333325 2.506885 11 C 3.700008 4.186187 3.559783 2.502402 1.335305 12 H 2.484963 3.674269 3.027248 3.462684 2.191717 13 H 3.483123 3.847326 4.703352 3.863601 3.319454 14 H 3.992552 3.151779 5.281819 3.326630 3.857461 15 H 3.580494 2.012830 4.401163 2.225681 3.488533 16 H 4.885750 4.328559 4.791575 2.129905 2.809046 17 H 4.544936 4.794912 4.247186 2.800230 2.130838 18 H 4.855150 3.710494 5.063869 2.130741 3.500566 19 H 4.051179 4.883086 3.825826 3.497044 2.132027 6 7 8 9 10 6 C 0.000000 7 C 1.492879 0.000000 8 C 2.407329 1.342648 0.000000 9 C 2.639587 2.411096 1.514470 0.000000 10 C 3.766812 4.106836 3.579166 2.503839 0.000000 11 C 2.497108 3.579239 4.108782 3.780838 3.026823 12 H 1.104499 2.188349 3.364357 3.743837 4.661753 13 H 2.225585 1.083048 2.157103 3.448313 5.086314 14 H 3.440734 2.161257 1.079452 2.246142 4.236178 15 H 3.747675 3.379260 2.219421 1.108404 2.693621 16 H 4.262613 4.795813 4.470082 3.511542 1.082038 17 H 3.500787 4.473506 4.797303 4.272088 2.818798 18 H 4.614405 4.748966 3.949343 2.769241 1.081050 19 H 2.771781 3.950782 4.751702 4.630329 4.106399 11 12 13 14 15 11 C 0.000000 12 H 2.663629 0.000000 13 H 4.240607 2.462147 0.000000 14 H 5.079821 4.323258 2.601570 0.000000 15 H 4.689096 4.851745 4.343950 2.502474 0.000000 16 H 2.822103 4.988127 5.709436 5.163904 3.775480 17 H 1.080679 3.744026 5.176584 5.703503 5.014063 18 H 4.107384 5.587585 5.736524 4.400451 2.501736 19 H 1.079892 2.481489 4.403099 5.729451 5.614484 16 17 18 19 16 H 0.000000 17 H 2.241920 0.000000 18 H 1.804253 3.856608 0.000000 19 H 3.857632 1.801291 5.186684 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 16 0 1.629880 0.257546 -0.297910 2 8 0 0.788904 -0.976903 -1.114206 3 8 0 1.560086 1.515804 -1.026937 4 6 0 -1.376086 -0.189021 -0.408880 5 6 0 -0.851958 0.822208 0.542979 6 6 0 0.458297 0.401429 1.164211 7 6 0 0.349390 -0.986058 1.704309 8 6 0 -0.139617 -1.910895 0.862732 9 6 0 -0.459721 -1.404292 -0.528134 10 6 0 -2.509637 -0.086665 -1.103387 11 6 0 -1.442156 1.985799 0.827166 12 1 0 0.847545 1.136667 1.890729 13 1 0 0.657327 -1.171669 2.725933 14 1 0 -0.292878 -2.955436 1.087808 15 1 0 -0.820063 -2.180527 -1.232529 16 1 0 -3.172470 0.766165 -1.039052 17 1 0 -2.369532 2.308659 0.375942 18 1 0 -2.855669 -0.840233 -1.796977 19 1 0 -1.035341 2.709403 1.517866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572624 1.1201246 0.9691566 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.080027309272 0.486691857129 -0.562968111811 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 O2 Shell 2 SP 6 bf 10 - 13 1.490812194812 -1.846079934127 -2.105544473104 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 O3 Shell 3 SP 6 bf 14 - 17 2.948135673492 2.864453497967 -1.940629359769 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 C4 Shell 4 SP 6 bf 18 - 21 -2.600425218787 -0.357198381056 -0.772670277978 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 22 - 25 -1.609966751092 1.553748178177 1.026081624336 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 26 - 29 0.866056553643 0.758591684977 2.200039552715 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 C7 Shell 7 SP 6 bf 30 - 33 0.660252059625 -1.863379532306 3.220677376733 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 C8 Shell 8 SP 6 bf 34 - 37 -0.263838080347 -3.611067351367 1.630327276994 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 C9 Shell 9 SP 6 bf 38 - 41 -0.868747126430 -2.653727727811 -0.998028414389 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 C10 Shell 10 SP 6 bf 42 - 45 -4.742526549835 -0.163773919537 -2.085098885753 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 46 - 49 -2.725280072395 3.752616257025 1.563117842509 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 50 - 50 1.601627883423 2.147989663436 3.572960044110 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 51 - 51 1.242167868270 -2.214134371340 5.151267061768 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 52 - 52 -0.553459602867 -5.584965422701 2.055660034546 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 H15 Shell 15 S 6 bf 53 - 53 -1.549694177587 -4.120598653414 -2.329142555497 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 H16 Shell 16 S 6 bf 54 - 54 -5.995099472355 1.447842613050 -1.963524527362 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 H17 Shell 17 S 6 bf 55 - 55 -4.477766919879 4.362733042606 0.710427782182 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 H18 Shell 18 S 6 bf 56 - 56 -5.396433201376 -1.587810513737 -3.395794144876 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 -1.956511158699 5.120030168693 2.868350186100 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 352.8268274972 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_PRODUCTALTEXOoptminPM6.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=1902523. 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) = -0.323588812621E-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 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 2 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 3 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 4 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 5 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 6 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 7 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 8 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 9 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 10 2 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 11 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 12 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 13 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 14 3 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 15 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 16 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 17 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 18 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 19 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 20 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 21 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 22 5 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 23 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 24 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 25 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 26 6 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 27 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 28 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 29 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 30 7 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 31 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 32 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 33 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 34 8 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 35 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 36 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 37 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 38 9 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 39 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 40 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 41 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 42 10 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 43 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 44 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 45 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 46 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 47 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 48 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 49 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 50 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 51 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 52 14 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 53 15 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 54 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 55 17 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 56 18 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 57 19 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 2 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 3 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 4 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 5 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 6 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 7 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 8 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 9 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 10 2 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 11 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 12 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 13 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 14 3 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 15 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 16 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 17 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 18 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 19 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 20 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 21 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 22 5 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 23 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 24 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 25 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 26 6 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 27 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 28 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 29 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 30 7 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 31 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 32 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 33 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 34 8 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 35 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 36 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 37 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 38 9 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 39 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 40 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 41 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 42 10 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 43 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 44 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 45 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 46 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 47 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 48 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 49 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 50 12 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 51 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 52 14 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 53 15 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 54 16 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 55 17 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 56 18 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 57 19 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 S 1S -0.06549 -0.17018 -0.07836 -0.07115 -0.07181 2 1PX -0.06079 -0.04096 -0.00471 -0.13095 -0.17747 3 1PY -0.02590 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0.00000 0.00000 0.00000 0.00000 0.82108 51 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 13 H 1S 0.85033 52 14 H 1S 0.00000 0.83581 53 15 H 1S 0.00000 0.00000 0.85108 54 16 H 1S 0.00000 0.00000 0.00000 0.83930 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83723 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 0.84308 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85370 2 1PX 1.03371 3 1PY 0.76811 4 1PZ 0.80303 5 1D 0 0.06488 6 1D+1 0.05177 7 1D-1 0.06994 8 1D+2 0.08304 9 1D-2 0.09436 10 2 O 1S 1.88038 11 1PX 1.42523 12 1PY 1.61762 13 1PZ 1.64917 14 3 O 1S 1.88300 15 1PX 1.73934 16 1PY 1.41170 17 1PZ 1.61867 18 4 C 1S 1.10902 19 1PX 0.97873 20 1PY 0.97778 21 1PZ 0.98159 22 5 C 1S 1.08586 23 1PX 0.92592 24 1PY 0.95255 25 1PZ 0.94797 26 6 C 1S 1.13437 27 1PX 1.08974 28 1PY 1.06049 29 1PZ 1.13005 30 7 C 1S 1.10956 31 1PX 0.99174 32 1PY 0.94888 33 1PZ 1.04550 34 8 C 1S 1.12912 35 1PX 1.03394 36 1PY 1.07395 37 1PZ 1.01317 38 9 C 1S 1.10019 39 1PX 0.81678 40 1PY 0.97643 41 1PZ 0.95004 42 10 C 1S 1.12114 43 1PX 1.03337 44 1PY 1.12303 45 1PZ 1.03425 46 11 C 1S 1.12038 47 1PX 1.10700 48 1PY 1.04192 49 1PZ 1.09081 50 12 H 1S 0.82108 51 13 H 1S 0.85033 52 14 H 1S 0.83581 53 15 H 1S 0.85108 54 16 H 1S 0.83930 55 17 H 1S 0.83723 56 18 H 1S 0.84308 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572395 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912294 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414659 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.250173 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.843439 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.311786 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.835805 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851076 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837229 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843083 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 S 1.177460 2 O -0.572395 3 O -0.652713 4 C -0.047123 5 C 0.087706 6 C -0.414659 7 C -0.095680 8 C -0.250173 9 C 0.156561 10 C -0.311786 11 C -0.360114 12 H 0.178923 13 H 0.149671 14 H 0.164195 15 H 0.148924 16 H 0.160702 17 H 0.162771 18 H 0.156917 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177460 2 O -0.572395 3 O -0.652713 4 C -0.047123 5 C 0.087706 6 C -0.235736 7 C 0.053991 8 C -0.085979 9 C 0.305485 10 C 0.005833 11 C -0.036530 APT charges: 1 1 S 1.409616 2 O -0.772970 3 O -0.714674 4 C -0.046813 5 C 0.177798 6 C -0.547229 7 C -0.051666 8 C -0.365460 9 C 0.368577 10 C -0.393365 11 C -0.468797 12 H 0.170822 13 H 0.173206 14 H 0.202666 15 H 0.104675 16 H 0.170109 17 H 0.175469 18 H 0.202104 19 H 0.205941 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.409616 2 O -0.772970 3 O -0.714674 4 C -0.046813 5 C 0.177798 6 C -0.376408 7 C 0.121540 8 C -0.162794 9 C 0.473252 10 C -0.021153 11 C -0.087386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268274972D+02 E-N=-6.337254937290D+02 KE=-3.453672810354D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981538 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 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 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 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 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 -0.213127 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195067 48 V 0.206949 -0.169116 49 V 0.209804 -0.164204 50 V 0.211839 -0.215104 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672810354D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 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 --- -1.5158 -0.7647 -0.0917 0.1472 0.2625 0.7299 Low frequencies --- 55.6702 111.0944 177.5277 Diagonal vibrational polarizability: 31.2514376 11.5906361 24.4037946 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 -- 55.6702 111.0944 177.5277 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 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 2 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 3 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 4 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 5 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 6 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 7 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 8 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 9 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 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 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 15 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 16 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 17 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 18 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 19 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 4 5 6 A A A Frequencies -- 226.3984 293.3062 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 0.01 0.05 -0.01 2 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 0.06 -0.09 0.15 3 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 0.07 0.05 -0.01 4 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 -0.03 -0.03 -0.01 5 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 -0.05 0.00 6 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 7 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 0.13 -0.06 -0.07 8 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 -0.02 -0.05 0.00 9 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 -0.05 -0.03 0.01 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 0.46 -0.13 -0.23 -0.40 -0.06 0.11 -0.01 -0.05 0.01 15 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 -0.01 -0.01 -0.03 16 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 0.10 0.35 0.25 17 1 0.06 0.11 -0.21 0.20 0.16 0.16 -0.14 -0.24 -0.26 18 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 -0.27 0.37 0.03 19 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 -0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 2 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 3 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 6 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 7 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 8 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 9 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 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 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 15 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 18 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 19 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.03 -0.05 0.09 0.01 -0.02 -0.04 0.03 0.10 2 8 0.07 0.00 0.05 -0.08 0.06 0.11 -0.05 -0.03 -0.04 3 8 -0.05 0.01 0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.03 4 6 -0.15 -0.08 0.17 -0.01 0.05 0.01 0.08 -0.11 0.12 5 6 -0.15 -0.05 0.14 0.08 0.13 -0.12 0.02 0.09 -0.05 6 6 -0.02 0.00 -0.08 -0.01 -0.05 -0.05 0.04 0.10 -0.14 7 6 -0.09 0.03 -0.02 -0.12 -0.05 -0.02 0.00 0.05 -0.21 8 6 0.03 -0.03 -0.04 0.11 -0.17 -0.02 -0.09 -0.08 -0.03 9 6 0.01 0.04 0.00 -0.07 -0.02 0.10 0.01 -0.16 -0.05 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 0.11 -0.04 -0.07 0.44 -0.24 -0.13 -0.24 -0.01 0.19 15 1 0.05 0.09 -0.08 -0.07 0.05 0.03 -0.02 -0.10 -0.08 16 1 -0.12 -0.06 0.09 0.18 0.16 -0.40 0.31 0.14 -0.04 17 1 -0.18 -0.05 0.24 -0.09 -0.04 0.03 -0.28 -0.13 0.45 18 1 0.23 0.23 -0.39 -0.19 -0.27 0.36 0.02 -0.01 0.14 19 1 0.28 0.29 -0.42 -0.18 -0.01 0.13 0.24 0.22 -0.28 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 2 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 3 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 5 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 6 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 7 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 8 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 9 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 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 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 15 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 16 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 17 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 18 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 19 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 16 17 18 A A A Frequencies -- 630.4327 698.0354 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8101 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 2 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 3 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 4 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 6 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 7 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 8 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 9 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 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 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 15 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 17 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 18 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 19 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 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 -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.01 2 8 0.00 0.00 0.00 -0.11 -0.02 0.12 -0.03 -0.03 0.02 3 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 0.03 0.06 0.05 5 6 0.02 0.06 0.05 -0.06 0.08 -0.05 -0.02 -0.07 -0.07 6 6 0.07 0.08 0.14 0.03 -0.14 -0.06 -0.09 0.04 0.03 7 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 0.05 0.00 -0.06 8 6 0.09 -0.10 0.00 0.09 0.20 -0.12 0.07 -0.03 -0.03 9 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 0.01 0.11 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 -0.51 0.06 0.33 -0.35 0.25 -0.12 -0.51 0.08 0.08 15 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 -0.19 0.18 0.05 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 -0.06 -0.06 -0.07 17 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 0.02 0.13 0.12 18 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 0.24 -0.10 0.09 19 1 -0.13 0.20 -0.02 0.02 0.01 0.05 0.27 -0.27 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8583 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 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 5 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 6 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 7 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 8 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 9 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 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 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 15 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 16 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 17 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 18 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 19 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9534 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1391 66.3683 132.8055 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 2 8 0.02 0.01 -0.01 0.20 0.08 -0.08 -0.04 -0.01 0.02 3 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.02 0.03 0.06 -0.01 0.02 0.01 -0.04 5 6 0.03 0.03 -0.04 0.02 0.00 0.02 0.00 0.01 -0.01 6 6 0.01 -0.01 -0.01 -0.04 -0.06 0.01 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 -0.01 8 6 0.01 0.01 0.00 0.05 0.00 -0.01 -0.01 0.02 -0.01 9 6 -0.03 -0.01 0.01 -0.29 -0.08 0.07 0.06 0.01 0.01 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 -0.01 0.01 0.04 -0.08 0.11 0.44 0.01 -0.01 -0.12 15 1 -0.03 0.01 0.00 -0.45 0.13 -0.01 0.10 -0.11 0.11 16 1 -0.08 -0.08 0.15 0.32 0.20 -0.06 0.28 0.27 -0.52 17 1 0.34 0.30 -0.49 -0.03 0.05 0.08 0.10 0.07 -0.16 18 1 -0.10 -0.07 0.13 0.01 0.26 -0.33 0.37 0.26 -0.45 19 1 0.34 0.28 -0.50 0.09 -0.10 0.02 0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8693 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5110 138.7813 118.8298 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.05 0.02 0.00 -0.09 0.06 0.01 0.09 -0.04 2 8 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 3 8 0.00 0.10 -0.05 -0.01 0.17 -0.10 0.00 -0.15 0.09 4 6 0.00 0.02 0.00 0.01 -0.03 -0.02 0.01 -0.01 -0.01 5 6 0.01 0.00 -0.01 -0.03 -0.01 -0.03 0.00 0.00 -0.03 6 6 -0.01 0.09 0.03 -0.02 0.06 0.02 -0.06 0.06 0.04 7 6 0.03 -0.04 0.09 0.01 -0.04 -0.01 0.03 -0.04 0.03 8 6 -0.01 -0.12 0.10 -0.01 0.03 -0.08 -0.01 -0.04 -0.01 9 6 -0.01 0.02 -0.15 -0.01 -0.01 0.12 -0.03 -0.02 0.02 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 0.00 -0.13 0.01 -0.14 -0.02 -0.32 -0.11 -0.06 -0.20 15 1 -0.02 0.44 -0.60 0.10 -0.26 0.33 -0.11 0.02 0.03 16 1 0.10 0.07 -0.06 -0.11 -0.07 -0.01 -0.02 -0.01 -0.03 17 1 0.03 0.00 -0.04 0.00 -0.13 -0.05 0.05 -0.06 -0.09 18 1 -0.01 0.08 -0.10 0.10 -0.08 0.08 0.05 -0.01 -0.01 19 1 0.02 0.03 -0.04 -0.10 0.09 0.00 0.01 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.4907 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3550 3.5693 6.1179 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 3 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 5 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 6 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 7 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 8 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 9 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 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 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 15 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 18 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 19 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 34 35 36 A A A Frequencies -- 1198.6420 1225.2984 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4610 13.9248 41.9386 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.04 0.04 -0.01 0.01 0.00 0.01 0.01 0.00 3 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 4 6 -0.03 0.06 0.05 -0.02 0.09 0.02 -0.01 0.04 0.02 5 6 0.04 0.01 0.03 0.06 0.01 0.05 0.01 0.00 0.02 6 6 -0.02 0.00 0.00 -0.05 -0.01 -0.03 -0.08 0.19 -0.13 7 6 0.00 -0.03 0.00 0.01 0.02 0.01 0.02 -0.04 0.07 8 6 -0.03 -0.02 0.01 -0.03 0.08 -0.06 0.01 -0.01 0.06 9 6 0.10 -0.02 -0.13 0.13 -0.21 0.13 -0.01 -0.02 -0.05 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 0.11 -0.01 0.16 -0.12 -0.03 -0.54 -0.01 -0.02 -0.02 15 1 -0.61 -0.29 0.58 -0.33 0.45 -0.35 -0.01 -0.05 0.01 16 1 0.03 0.02 0.01 -0.10 -0.05 -0.05 0.02 0.01 0.01 17 1 0.00 0.05 0.02 0.00 0.02 0.02 0.02 -0.21 -0.13 18 1 -0.14 0.07 -0.03 -0.23 0.14 -0.08 -0.06 0.03 -0.01 19 1 0.07 -0.07 0.01 0.13 -0.12 0.01 0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3357 1312.7010 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1644 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 5 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 6 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 7 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 8 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 9 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 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 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 15 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 17 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 18 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 19 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 6 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 7 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 8 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 9 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -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 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 15 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 18 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 19 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4506 2705.5045 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 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 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 15 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 18 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 19 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 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 75.9152 100.4166 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 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 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 15 1 -0.03 -0.07 -0.06 0.01 0.02 0.01 0.00 0.01 0.01 16 1 0.47 -0.54 -0.01 -0.08 0.09 0.00 0.00 0.00 0.00 17 1 -0.11 0.04 -0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 18 1 -0.25 -0.43 -0.43 0.05 0.08 0.08 0.00 0.00 0.00 19 1 -0.03 -0.07 -0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4837 124.1997 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 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 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 15 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 16 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 17 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 18 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 19 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1329.692221611.196871862.17702 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 0.143949D-45 -45.841792 -105.554627 Total V=0 0.104883D+17 16.020704 36.889035 Vib (Bot) 0.235173D-59 -59.628613 -137.299955 Vib (Bot) 1 0.371120D+01 0.569514 1.311354 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 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 -0.624234 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 -1.026644 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 -1.429947 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439841 Vib (V=0) 0.171350D+03 2.233883 5.143707 Vib (V=0) 1 0.424473D+01 0.627850 1.445677 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 0.209259 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 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000027952 -0.000014276 2 8 0.000019378 0.000001597 0.000000448 3 8 0.000002786 0.000025807 -0.000002098 4 6 -0.000002472 0.000003390 0.000001021 5 6 -0.000008785 0.000005722 -0.000013582 6 6 -0.000001806 -0.000008657 0.000015815 7 6 0.000003607 0.000006965 0.000001638 8 6 0.000001580 0.000006337 -0.000008026 9 6 -0.000015805 -0.000003732 0.000016740 10 6 -0.000002564 -0.000000404 0.000005081 11 6 0.000003862 -0.000002415 -0.000000997 12 1 -0.000002390 -0.000000564 0.000000820 13 1 -0.000000849 -0.000000527 -0.000000473 14 1 0.000000984 -0.000003428 0.000001091 15 1 -0.000000804 -0.000001369 -0.000002750 16 1 0.000003265 0.000001192 -0.000002017 17 1 -0.000000704 -0.000000666 0.000000240 18 1 0.000000905 0.000000003 -0.000000059 19 1 -0.000001485 -0.000001297 0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027952 RMS 0.000007847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024847 RMS 0.000003966 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= 65.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014828 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R2 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R3 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R4 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R5 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R6 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R7 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R8 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R9 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R10 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R11 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R12 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R13 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R14 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R15 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R16 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A2 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A3 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A4 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A5 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A6 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A7 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A8 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A9 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A10 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A11 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A12 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A13 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A14 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A15 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A16 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A17 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A18 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A19 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A20 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A21 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A22 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A23 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A24 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A25 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A26 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A27 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A28 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 D2 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D3 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D4 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D5 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D6 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D7 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D8 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D9 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D10 -1.04267 0.00000 0.00000 -0.00013 -0.00013 -1.04280 D11 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D12 -0.00241 0.00000 0.00000 0.00014 0.00014 -0.00227 D13 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D14 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D15 -0.01075 0.00000 0.00000 0.00030 0.00030 -0.01046 D16 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D17 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D18 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D19 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D20 -2.26452 0.00000 0.00000 -0.00021 -0.00021 -2.26472 D21 -0.00183 0.00000 0.00000 -0.00010 -0.00010 -0.00193 D22 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D23 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 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 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D27 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D28 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D29 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D30 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D31 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D32 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D33 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D34 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D35 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D36 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D37 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D38 0.88543 0.00000 0.00000 -0.00003 -0.00003 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 -0.00003 -0.00003 -0.01152 D42 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D43 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D44 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D45 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D46 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D47 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D48 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D49 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D50 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D51 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.477980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4559 -DE/DX = 0.0 ! ! R3 R(1,6) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,9) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4844 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5267 -DE/DX = 0.0 ! ! R7 R(4,10) 1.3333 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5099 -DE/DX = 0.0 ! ! R9 R(5,11) 1.3353 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4929 -DE/DX = 0.0 ! ! R11 R(6,12) 1.1045 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3426 -DE/DX = 0.0 ! ! R13 R(7,13) 1.083 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5145 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(9,15) 1.1084 -DE/DX = 0.0 ! ! R17 R(10,16) 1.082 -DE/DX = 0.0 ! ! R18 R(10,18) 1.0811 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0807 -DE/DX = 0.0 ! ! R20 R(11,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2816 -DE/DX = 0.0 ! ! A2 A(2,1,6) 96.9288 -DE/DX = 0.0 ! ! A3 A(3,1,6) 107.0713 -DE/DX = 0.0 ! ! A4 A(1,2,9) 116.5649 -DE/DX = 0.0 ! ! A5 A(5,4,9) 112.3607 -DE/DX = 0.0 ! ! A6 A(5,4,10) 125.5855 -DE/DX = 0.0 ! ! A7 A(9,4,10) 122.0535 -DE/DX = 0.0 ! ! A8 A(4,5,6) 112.3586 -DE/DX = 0.0 ! ! A9 A(4,5,11) 125.0336 -DE/DX = 0.0 ! ! A10 A(6,5,11) 122.6044 -DE/DX = 0.0 ! ! A11 A(1,6,5) 104.0188 -DE/DX = 0.0 ! ! A12 A(1,6,7) 104.822 -DE/DX = 0.0 ! ! A13 A(1,6,12) 110.0632 -DE/DX = 0.0 ! ! A14 A(5,6,7) 110.1547 -DE/DX = 0.0 ! ! A15 A(5,6,12) 113.0138 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.9799 -DE/DX = 0.0 ! ! A17 A(6,7,8) 116.1033 -DE/DX = 0.0 ! ! A18 A(6,7,13) 118.6726 -DE/DX = 0.0 ! ! A19 A(8,7,13) 125.2231 -DE/DX = 0.0 ! ! A20 A(7,8,9) 114.9744 -DE/DX = 0.0 ! ! A21 A(7,8,14) 125.9837 -DE/DX = 0.0 ! ! A22 A(9,8,14) 119.0238 -DE/DX = 0.0 ! ! A23 A(2,9,4) 108.3675 -DE/DX = 0.0 ! ! A24 A(2,9,8) 106.7967 -DE/DX = 0.0 ! ! A25 A(2,9,15) 103.3239 -DE/DX = 0.0 ! ! A26 A(4,9,8) 108.7476 -DE/DX = 0.0 ! ! A27 A(4,9,15) 114.3285 -DE/DX = 0.0 ! ! A28 A(8,9,15) 114.714 -DE/DX = 0.0 ! ! A29 A(4,10,16) 123.3897 -DE/DX = 0.0 ! ! A30 A(4,10,18) 123.5601 -DE/DX = 0.0 ! ! A31 A(16,10,18) 113.0464 -DE/DX = 0.0 ! ! A32 A(5,11,17) 123.4198 -DE/DX = 0.0 ! ! A33 A(5,11,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(17,11,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(3,1,2,9) -107.835 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 3.554 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -61.9326 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 53.7527 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 176.7235 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) 52.889 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 168.5742 -DE/DX = 0.0 ! ! D8 D(3,1,6,12) -68.4549 -DE/DX = 0.0 ! ! D9 D(1,2,9,4) 57.258 -DE/DX = 0.0 ! ! D10 D(1,2,9,8) -59.7406 -DE/DX = 0.0 ! ! D11 D(1,2,9,15) 178.9076 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) -0.1378 -DE/DX = 0.0 ! ! D13 D(9,4,5,11) 179.2057 -DE/DX = 0.0 ! ! D14 D(10,4,5,6) -179.9598 -DE/DX = 0.0 ! ! D15 D(10,4,5,11) -0.6162 -DE/DX = 0.0 ! ! D16 D(5,4,9,2) -65.3135 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 50.4235 -DE/DX = 0.0 ! ! D18 D(5,4,9,15) -179.934 -DE/DX = 0.0 ! ! D19 D(10,4,9,2) 114.5156 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) -129.7473 -DE/DX = 0.0 ! ! D21 D(10,4,9,15) -0.1049 -DE/DX = 0.0 ! ! D22 D(5,4,10,16) 0.097 -DE/DX = 0.0 ! ! D23 D(5,4,10,18) 179.3383 -DE/DX = 0.0 ! ! D24 D(9,4,10,16) -179.7087 -DE/DX = 0.0 ! ! D25 D(9,4,10,18) -0.4674 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 61.8645 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -50.0059 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) -178.7807 -DE/DX = 0.0 ! ! D29 D(11,5,6,1) -117.4974 -DE/DX = 0.0 ! ! D30 D(11,5,6,7) 130.6322 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 1.8573 -DE/DX = 0.0 ! ! D32 D(4,5,11,17) -0.5217 -DE/DX = 0.0 ! ! D33 D(4,5,11,19) -179.431 -DE/DX = 0.0 ! ! D34 D(6,5,11,17) 178.7576 -DE/DX = 0.0 ! ! D35 D(6,5,11,19) -0.1517 -DE/DX = 0.0 ! ! D36 D(1,6,7,8) -60.6176 -DE/DX = 0.0 ! ! D37 D(1,6,7,13) 119.7456 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) 50.7314 -DE/DX = 0.0 ! ! D39 D(5,6,7,13) -128.9054 -DE/DX = 0.0 ! ! D40 D(12,6,7,8) 178.9784 -DE/DX = 0.0 ! ! D41 D(12,6,7,13) -0.6584 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 2.0802 -DE/DX = 0.0 ! ! D43 D(6,7,8,14) -179.4918 -DE/DX = 0.0 ! ! D44 D(13,7,8,9) -178.3099 -DE/DX = 0.0 ! ! D45 D(13,7,8,14) 0.118 -DE/DX = 0.0 ! ! D46 D(7,8,9,2) 63.5596 -DE/DX = 0.0 ! ! D47 D(7,8,9,4) -53.1872 -DE/DX = 0.0 ! ! D48 D(7,8,9,15) 177.3834 -DE/DX = 0.0 ! ! D49 D(14,8,9,2) -114.9857 -DE/DX = 0.0 ! ! D50 D(14,8,9,4) 128.2675 -DE/DX = 0.0 ! ! 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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 Thu Mar 08 17:53:07 2018.