Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13556. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.08389 -0.22346 O -0.62968 -0.89655 -1.21873 O -1.7142 1.43579 -0.75275 C 0.4599 -1.98069 0.59379 C 0.6773 -1.24104 -0.7096 C 1.43516 0.05185 -0.41869 C 0.80198 0.84513 0.66434 C -0.41965 0.16634 1.23571 C -0.11934 -1.25787 1.56575 H 0.74986 -3.01825 0.66206 H 1.11459 -1.85393 -1.52306 H -0.87924 0.73167 2.06579 H -0.37373 -1.62754 2.55156 C 2.53523 0.394 -1.09009 H 3.08647 1.3065 -0.90469 H 2.96217 -0.20467 -1.88251 C 1.22508 2.03914 1.08734 H 2.08165 2.5492 0.67009 H 0.73809 2.60353 1.86882 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(1,8) 1.8797 estimate D2E/DX2 ! ! R4 R(2,5) 1.4443 estimate D2E/DX2 ! ! R5 R(4,5) 1.5143 estimate D2E/DX2 ! ! R6 R(4,9) 1.3426 estimate D2E/DX2 ! ! R7 R(4,10) 1.0795 estimate D2E/DX2 ! ! R8 R(5,6) 1.5266 estimate D2E/DX2 ! ! R9 R(5,11) 1.1084 estimate D2E/DX2 ! ! R10 R(6,7) 1.4843 estimate D2E/DX2 ! ! R11 R(6,14) 1.3334 estimate D2E/DX2 ! ! R12 R(7,8) 1.5098 estimate D2E/DX2 ! ! R13 R(7,17) 1.3355 estimate D2E/DX2 ! ! R14 R(8,9) 1.4925 estimate D2E/DX2 ! ! R15 R(8,12) 1.1045 estimate D2E/DX2 ! ! R16 R(9,13) 1.0831 estimate D2E/DX2 ! ! R17 R(14,15) 1.0821 estimate D2E/DX2 ! ! R18 R(14,16) 1.081 estimate D2E/DX2 ! ! R19 R(17,18) 1.0807 estimate D2E/DX2 ! ! R20 R(17,19) 1.08 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4906 estimate D2E/DX2 ! ! A2 A(2,1,8) 96.8934 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.8577 estimate D2E/DX2 ! ! A4 A(1,2,5) 116.6216 estimate D2E/DX2 ! ! A5 A(5,4,9) 114.965 estimate D2E/DX2 ! ! A6 A(5,4,10) 119.0346 estimate D2E/DX2 ! ! A7 A(9,4,10) 125.9836 estimate D2E/DX2 ! ! A8 A(2,5,4) 106.8575 estimate D2E/DX2 ! ! A9 A(2,5,6) 108.3242 estimate D2E/DX2 ! ! A10 A(2,5,11) 103.3082 estimate D2E/DX2 ! ! A11 A(4,5,6) 108.7178 estimate D2E/DX2 ! ! A12 A(4,5,11) 114.7233 estimate D2E/DX2 ! ! A13 A(6,5,11) 114.3487 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.3274 estimate D2E/DX2 ! ! A15 A(5,6,14) 122.0674 estimate D2E/DX2 ! ! A16 A(7,6,14) 125.6047 estimate D2E/DX2 ! ! A17 A(6,7,8) 112.3959 estimate D2E/DX2 ! ! A18 A(6,7,17) 125.0145 estimate D2E/DX2 ! ! A19 A(8,7,17) 122.5754 estimate D2E/DX2 ! ! A20 A(1,8,7) 103.5792 estimate D2E/DX2 ! ! A21 A(1,8,9) 104.8532 estimate D2E/DX2 ! ! A22 A(1,8,12) 110.1315 estimate D2E/DX2 ! ! A23 A(7,8,9) 110.4811 estimate D2E/DX2 ! ! A24 A(7,8,12) 113.0156 estimate D2E/DX2 ! ! A25 A(9,8,12) 113.9523 estimate D2E/DX2 ! ! A26 A(4,9,8) 116.1328 estimate D2E/DX2 ! ! A27 A(4,9,13) 125.2013 estimate D2E/DX2 ! ! A28 A(8,9,13) 118.6653 estimate D2E/DX2 ! ! A29 A(6,14,15) 123.3936 estimate D2E/DX2 ! ! A30 A(6,14,16) 123.5607 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.0423 estimate D2E/DX2 ! ! A32 A(7,17,18) 123.4191 estimate D2E/DX2 ! ! A33 A(7,17,19) 123.6109 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9617 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 107.8716 estimate D2E/DX2 ! ! D2 D(8,1,2,5) -3.3227 estimate D2E/DX2 ! ! D3 D(2,1,8,7) 62.029 estimate D2E/DX2 ! ! D4 D(2,1,8,9) -53.8494 estimate D2E/DX2 ! ! D5 D(2,1,8,12) -176.8438 estimate D2E/DX2 ! ! D6 D(3,1,8,7) -52.9459 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -168.8242 estimate D2E/DX2 ! ! D8 D(3,1,8,12) 68.1813 estimate D2E/DX2 ! ! D9 D(1,2,5,4) 59.5263 estimate D2E/DX2 ! ! D10 D(1,2,5,6) -57.4473 estimate D2E/DX2 ! ! D11 D(1,2,5,11) -179.0911 estimate D2E/DX2 ! ! D12 D(9,4,5,2) -63.5819 estimate D2E/DX2 ! ! D13 D(9,4,5,6) 53.1312 estimate D2E/DX2 ! ! D14 D(9,4,5,11) -177.4302 estimate D2E/DX2 ! ! D15 D(10,4,5,2) 115.0183 estimate D2E/DX2 ! ! D16 D(10,4,5,6) -128.2686 estimate D2E/DX2 ! ! D17 D(10,4,5,11) 1.17 estimate D2E/DX2 ! ! D18 D(5,4,9,8) -1.9081 estimate D2E/DX2 ! ! D19 D(5,4,9,13) 178.375 estimate D2E/DX2 ! ! D20 D(10,4,9,8) 179.6044 estimate D2E/DX2 ! ! D21 D(10,4,9,13) -0.1125 estimate D2E/DX2 ! ! D22 D(2,5,6,7) 64.6675 estimate D2E/DX2 ! ! D23 D(2,5,6,14) -115.0756 estimate D2E/DX2 ! ! D24 D(4,5,6,7) -51.1023 estimate D2E/DX2 ! ! D25 D(4,5,6,14) 129.1546 estimate D2E/DX2 ! ! D26 D(11,5,6,7) 179.252 estimate D2E/DX2 ! ! D27 D(11,5,6,14) -0.4911 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 1.2683 estimate D2E/DX2 ! ! D29 D(5,6,7,17) -177.3861 estimate D2E/DX2 ! ! D30 D(14,6,7,8) -178.9995 estimate D2E/DX2 ! ! D31 D(14,6,7,17) 2.3462 estimate D2E/DX2 ! ! D32 D(5,6,14,15) 179.7304 estimate D2E/DX2 ! ! D33 D(5,6,14,16) 0.4521 estimate D2E/DX2 ! ! D34 D(7,6,14,15) 0.0226 estimate D2E/DX2 ! ! D35 D(7,6,14,16) -179.2557 estimate D2E/DX2 ! ! D36 D(6,7,8,1) -62.7837 estimate D2E/DX2 ! ! D37 D(6,7,8,9) 49.0386 estimate D2E/DX2 ! ! D38 D(6,7,8,12) 178.053 estimate D2E/DX2 ! ! D39 D(17,7,8,1) 115.9085 estimate D2E/DX2 ! ! D40 D(17,7,8,9) -132.2693 estimate D2E/DX2 ! ! D41 D(17,7,8,12) -3.2549 estimate D2E/DX2 ! ! D42 D(6,7,17,18) 0.219 estimate D2E/DX2 ! ! D43 D(6,7,17,19) 179.0971 estimate D2E/DX2 ! ! D44 D(8,7,17,18) -178.3045 estimate D2E/DX2 ! ! D45 D(8,7,17,19) 0.5736 estimate D2E/DX2 ! ! D46 D(1,8,9,4) 60.5118 estimate D2E/DX2 ! ! D47 D(1,8,9,13) -119.7519 estimate D2E/DX2 ! ! D48 D(7,8,9,4) -50.4873 estimate D2E/DX2 ! ! D49 D(7,8,9,13) 129.249 estimate D2E/DX2 ! ! D50 D(12,8,9,4) -178.9948 estimate D2E/DX2 ! ! D51 D(12,8,9,13) 0.7416 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 -1.601765 0.083891 -0.223456 2 8 0 -0.629679 -0.896545 -1.218734 3 8 0 -1.714201 1.435791 -0.752748 4 6 0 0.459902 -1.980688 0.593794 5 6 0 0.677302 -1.241041 -0.709604 6 6 0 1.435157 0.051851 -0.418693 7 6 0 0.801981 0.845130 0.664335 8 6 0 -0.419646 0.166340 1.235707 9 6 0 -0.119341 -1.257869 1.565750 10 1 0 0.749862 -3.018254 0.662062 11 1 0 1.114592 -1.853926 -1.523061 12 1 0 -0.879235 0.731674 2.065786 13 1 0 -0.373731 -1.627537 2.551560 14 6 0 2.535225 0.393997 -1.090089 15 1 0 3.086465 1.306499 -0.904685 16 1 0 2.962168 -0.204669 -1.882508 17 6 0 1.225077 2.039140 1.087344 18 1 0 2.081645 2.549201 0.670090 19 1 0 0.738094 2.603527 1.868817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701994 0.000000 3 O 1.456168 2.614024 0.000000 4 C 3.029993 2.376512 4.267579 0.000000 5 C 2.680659 1.444330 3.589788 1.514327 0.000000 6 C 3.043360 2.408956 3.456203 2.471329 1.526612 7 C 2.673135 2.937521 2.947571 2.847322 2.501072 8 C 1.879723 2.682931 2.690972 2.407361 2.639745 9 C 2.683125 2.853831 3.895487 1.342642 2.410842 10 H 3.992192 3.153122 5.283163 1.079482 2.246156 11 H 3.580880 2.012877 4.406551 2.219406 1.108406 12 H 2.486423 3.674432 3.022761 3.364068 3.743955 13 H 3.483930 3.849023 4.700988 2.156967 3.448078 14 C 4.238149 3.420331 4.388252 3.575130 2.503996 15 H 4.892683 4.331484 4.804810 4.466528 3.511707 16 H 4.864690 3.717614 5.082902 3.943051 2.769546 17 C 3.678618 4.168496 3.519847 4.121662 3.780035 18 H 4.521470 4.774107 4.203879 4.812044 4.271027 19 H 4.025060 4.863566 3.774912 4.766351 4.629541 6 7 8 9 10 6 C 0.000000 7 C 1.484302 0.000000 8 C 2.488060 1.509833 0.000000 9 C 2.840747 2.466574 1.492475 0.000000 10 H 3.326140 3.863736 3.440706 2.161278 0.000000 11 H 2.225843 3.488170 3.747821 3.379146 2.502689 12 H 3.462832 2.191672 1.104471 2.187637 4.322772 13 H 3.861971 3.325357 2.225213 1.083139 2.601299 14 C 1.333411 2.507122 3.767282 4.102300 4.230959 15 H 2.130058 2.809547 4.263104 4.791265 5.159254 16 H 2.130803 3.500699 4.614930 4.742933 4.391514 17 C 2.502319 1.335517 2.496899 3.592576 5.097443 18 H 2.800027 2.131063 3.500629 4.487798 5.724532 19 H 3.497092 2.132327 2.771474 3.967042 5.749854 11 12 13 14 15 11 H 0.000000 12 H 4.851855 0.000000 13 H 4.343834 2.461176 0.000000 14 C 2.694220 4.661771 5.080377 0.000000 15 H 3.776104 4.988076 5.703258 1.082081 0.000000 16 H 2.502556 5.587678 5.728327 1.081022 1.804222 17 C 4.688538 2.663634 4.259652 3.027243 2.823067 18 H 5.013245 3.744086 5.197494 2.819374 2.243633 19 H 5.613864 2.481609 4.427663 4.106924 3.858684 16 17 18 19 16 H 0.000000 17 C 4.107577 0.000000 18 H 3.856796 1.080727 0.000000 19 H 5.186994 1.079993 1.801396 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 -1.629446 0.236532 -0.305450 2 8 0 -0.763044 -0.974240 -1.130170 3 8 0 -1.572799 1.508403 -1.012247 4 6 0 0.160406 -1.921100 0.844294 5 6 0 0.485440 -1.394189 -0.537699 6 6 0 1.385388 -0.169238 -0.395813 7 6 0 0.831944 0.830376 0.551617 8 6 0 -0.470645 0.379462 1.167680 9 6 0 -0.345920 -1.012019 1.692760 10 1 0 0.324851 -2.966243 1.058570 11 1 0 0.861106 -2.157396 -1.248300 12 1 0 -0.874336 1.100670 1.900310 13 1 0 -0.658711 -1.213483 2.709993 14 6 0 2.529290 -0.049237 -1.070405 15 1 0 3.181037 0.810748 -0.989463 16 1 0 2.896004 -0.794421 -1.762381 17 6 0 1.385630 2.014204 0.826554 18 1 0 2.303268 2.361699 0.373608 19 1 0 0.955448 2.731049 1.510265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576219 1.1251777 0.9672285 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.079206092395 0.446981200404 -0.577216214386 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 -1.441943853171 -1.841046011155 -2.135711717582 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 -2.972158548359 2.850468277252 -1.912868724605 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 0.303123309374 -3.630352501029 1.595483890020 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 0.917348295135 -2.634634654598 -1.016104208781 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 2.618004566326 -0.319813370910 -0.747978569770 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 1.572146093424 1.569183094789 1.042405439938 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 -0.889389617116 0.717078396229 2.206595636402 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 -0.653693873053 -1.912438677530 3.198852077959 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 H10 Shell 10 S 6 bf 42 - 42 0.613880322081 -5.605386467121 2.000407643781 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 H11 Shell 11 S 6 bf 43 - 43 1.627253932082 -4.076887013496 -2.358944395739 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 H12 Shell 12 S 6 bf 44 - 44 -1.652256311233 2.079965004570 3.591066082633 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 45 - 45 -1.244782901424 -2.293151401696 5.121144816015 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 C14 Shell 14 SP 6 bf 46 - 49 4.779665734714 -0.093043657545 -2.022772707197 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 H15 Shell 15 S 6 bf 50 - 50 6.011289136872 1.532092481948 -1.869813714624 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 51 - 51 5.472653734125 -1.501238858705 -3.330416798590 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 C17 Shell 17 SP 6 bf 52 - 55 2.618461816757 3.806292991974 1.561961009562 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 H18 Shell 18 S 6 bf 56 - 56 4.352545320501 4.462963915982 0.706016517556 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 1.805535504193 5.160935275011 2.853987407834 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 352.8827287488 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) = -0.323429584909E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 1 1 S 1S 0.52364 0.27503 0.07018 0.03552 0.07389 2 1PX 0.16320 -0.03965 0.04704 0.00409 0.08665 3 1PY 0.12016 0.25519 -0.13298 0.00399 -0.14193 4 1PZ -0.07161 -0.13715 -0.08714 0.10377 0.03375 5 1D 0 -0.00830 -0.00736 -0.00668 0.00903 0.00450 6 1D+1 0.00550 -0.00403 -0.01465 0.01370 -0.00131 7 1D-1 -0.03141 -0.04394 0.01405 -0.00093 0.03555 8 1D+2 -0.03528 -0.04712 -0.00391 0.00564 0.01546 9 1D-2 -0.01251 0.00646 -0.01876 0.00324 -0.00993 10 2 O 1S 0.30020 -0.21736 0.60764 -0.26349 0.34155 11 1PX 0.03632 -0.12766 0.06660 -0.07583 -0.07678 12 1PY 0.08893 0.06050 0.01317 -0.00491 0.07212 13 1PZ 0.11963 -0.08273 0.10008 -0.00300 0.02996 14 3 O 1S 0.39600 0.50358 -0.05788 -0.05224 -0.24435 15 1PX 0.01977 -0.01365 0.00399 -0.00035 0.02215 16 1PY -0.20441 -0.19321 -0.00618 0.01433 0.03718 17 1PZ 0.11578 0.10839 -0.02556 0.01057 -0.02385 18 4 C 1S 0.17454 -0.27817 0.00421 0.27864 -0.29859 19 1PX -0.01867 0.01299 -0.01448 -0.06890 -0.02396 20 1PY 0.08758 -0.09818 -0.02307 0.08294 -0.02204 21 1PZ -0.02533 0.03635 -0.06041 0.12470 0.02450 22 5 C 1S 0.22306 -0.33491 0.13693 -0.14068 -0.26820 23 1PX -0.06502 0.04776 -0.18590 -0.03215 -0.13069 24 1PY 0.07522 -0.04845 -0.00548 -0.08749 0.04244 25 1PZ 0.03673 -0.04553 -0.08283 0.13451 -0.07833 26 6 C 1S 0.17640 -0.24558 -0.24824 -0.37128 -0.21099 27 1PX -0.07472 0.05245 -0.06456 -0.10888 -0.06973 28 1PY -0.00852 0.04024 -0.10362 -0.02313 0.14203 29 1PZ 0.03082 -0.02060 -0.04947 0.08990 0.09332 30 7 C 1S 0.20811 -0.17408 -0.39796 -0.10848 0.30671 31 1PX -0.06336 -0.00246 -0.04077 -0.13431 -0.02381 32 1PY -0.05462 0.06601 -0.04555 -0.02918 0.15515 33 1PZ -0.01285 0.01275 -0.00992 0.10039 0.08410 34 8 C 1S 0.28140 -0.14103 -0.20694 0.26595 0.20109 35 1PX 0.00538 -0.07576 -0.08985 -0.02282 0.04682 36 1PY -0.03854 0.08293 -0.03858 -0.11250 0.09379 37 1PZ -0.09331 -0.01303 -0.00258 0.05528 -0.02541 38 9 C 1S 0.19181 -0.24153 -0.09590 0.42687 -0.11564 39 1PX 0.01442 -0.03928 -0.01805 0.01375 -0.04575 40 1PY 0.03434 0.00992 -0.05221 -0.00737 0.12679 41 1PZ -0.08673 0.08978 0.00013 -0.06103 0.04478 42 10 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12673 43 11 H 1S 0.05763 -0.11253 0.05399 -0.08255 -0.13249 44 12 H 1S 0.08824 -0.03145 -0.09492 0.10493 0.10553 45 13 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 46 14 C 1S 0.04764 -0.10521 -0.19957 -0.38179 -0.23704 47 1PX -0.03673 0.05674 0.05802 0.10692 0.06234 48 1PY -0.00378 0.01350 -0.02029 0.00674 0.05327 49 1PZ 0.01883 -0.03121 -0.05767 -0.05815 -0.01886 50 15 H 1S 0.01416 -0.03205 -0.08987 -0.14786 -0.06663 51 16 H 1S 0.01486 -0.03807 -0.05941 -0.14490 -0.11210 52 17 C 1S 0.06571 -0.06144 -0.30825 -0.13084 0.34951 53 1PX -0.02851 0.01123 0.04577 -0.01718 -0.06689 54 1PY -0.04291 0.04159 0.11323 0.04130 -0.08184 55 1PZ -0.00970 0.00933 0.02803 0.04017 -0.00300 56 18 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 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 0.33795 0.32133 -0.14077 2 1PX -0.08165 -0.04179 0.06318 0.02664 0.02121 3 1PY 0.12361 -0.07123 -0.15106 -0.02292 0.03157 4 1PZ -0.08429 -0.14071 -0.05564 0.14784 0.01516 5 1D 0 -0.01350 -0.00604 -0.00528 0.01009 -0.00384 6 1D+1 -0.00536 -0.02055 -0.01413 0.01429 0.00828 7 1D-1 -0.03019 0.00416 0.03047 0.01158 0.00746 8 1D+2 -0.01431 -0.01937 0.00574 0.00795 -0.00061 9 1D-2 0.01013 -0.01324 -0.01609 0.00289 0.00888 10 2 O 1S -0.03296 0.24655 -0.16074 -0.17593 0.11018 11 1PX 0.16623 -0.16556 -0.25347 -0.01012 -0.05150 12 1PY -0.14514 0.05291 0.23305 -0.01077 -0.10413 13 1PZ -0.00936 -0.02287 0.10506 0.08415 -0.02105 14 3 O 1S 0.26461 0.07049 -0.32554 -0.28458 0.10182 15 1PX -0.01747 -0.01589 0.02106 0.00550 0.01504 16 1PY 0.00723 -0.02032 -0.10764 -0.07508 0.07273 17 1PZ -0.00593 -0.03420 0.01740 0.08613 -0.01555 18 4 C 1S 0.24430 0.25830 0.20502 0.09707 0.25348 19 1PX 0.04701 -0.09449 0.03853 0.04094 0.04554 20 1PY -0.05023 -0.01293 -0.04208 -0.09846 -0.17995 21 1PZ -0.11033 0.22342 -0.01761 -0.16541 -0.06190 22 5 C 1S 0.29189 -0.27858 -0.07672 0.18796 -0.12187 23 1PX -0.05387 -0.08596 0.09176 0.02584 -0.15022 24 1PY -0.10963 -0.05327 0.03733 -0.19392 -0.17943 25 1PZ 0.03071 0.04269 0.22876 0.00988 0.10688 26 6 C 1S -0.13216 -0.09613 0.13743 -0.23198 -0.18931 27 1PX -0.15864 0.21548 -0.08373 0.11204 0.07973 28 1PY -0.04397 0.11021 0.06657 -0.15643 0.15076 29 1PZ 0.09119 -0.06165 0.12443 -0.15734 0.06718 30 7 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 31 1PX 0.09622 0.17238 0.08278 -0.06615 -0.15745 32 1PY 0.17011 0.16605 -0.07849 0.21314 -0.01747 33 1PZ 0.03815 0.00583 -0.14136 0.11825 0.08790 34 8 C 1S -0.25260 -0.25438 -0.25930 0.11553 0.14289 35 1PX 0.09555 -0.02432 0.01091 -0.20799 0.15184 36 1PY 0.07598 -0.09353 -0.00388 0.09288 0.20952 37 1PZ -0.00895 0.07451 -0.23600 -0.02850 -0.07938 38 9 C 1S -0.12275 0.29726 -0.19206 -0.15758 -0.23565 39 1PX 0.06971 0.02619 0.07716 -0.05053 0.09912 40 1PY -0.14565 -0.21974 -0.17951 0.02751 -0.05265 41 1PZ -0.03852 0.02910 -0.13144 -0.05500 -0.14961 42 10 H 1S 0.13020 0.14227 0.11794 0.08611 0.22392 43 11 H 1S 0.14462 -0.12889 -0.11377 0.16720 -0.05045 44 12 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08040 45 13 H 1S -0.07065 0.16940 -0.15580 -0.09618 -0.21027 46 14 C 1S -0.34432 0.26683 -0.15439 0.18247 0.19668 47 1PX 0.02561 0.05470 -0.06223 0.11301 0.19230 48 1PY 0.00381 0.04890 0.02780 -0.04974 0.06932 49 1PZ -0.01144 -0.00268 0.06754 -0.10020 -0.07216 50 15 H 1S -0.14335 0.16642 -0.07916 0.10403 0.18410 51 16 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 52 17 C 1S 0.35691 0.25824 -0.04413 0.22980 -0.22849 53 1PX -0.01830 0.05800 0.02383 0.01103 -0.14630 54 1PY -0.02967 0.02771 -0.04962 0.15084 -0.19090 55 1PZ -0.00110 -0.01478 -0.05576 0.06189 -0.00921 56 18 H 1S 0.14635 0.15922 -0.00999 0.13137 -0.21014 57 19 H 1S 0.15722 0.11118 -0.06634 0.18522 -0.15601 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 0.07353 -0.07256 -0.07172 2 1PX 0.06026 -0.04587 0.00043 0.12761 0.17952 3 1PY -0.02616 0.18224 0.01508 0.14672 -0.04722 4 1PZ 0.07942 0.22559 -0.16215 0.16933 -0.04238 5 1D 0 -0.00980 -0.00570 -0.01196 -0.00492 0.00676 6 1D+1 0.01176 0.02850 -0.01782 0.01209 -0.02072 7 1D-1 -0.01426 -0.03641 -0.01625 0.00505 0.02463 8 1D+2 0.00792 0.00188 0.00197 0.02109 0.02562 9 1D-2 -0.01021 0.02312 0.00163 0.02139 0.00469 10 2 O 1S -0.12989 -0.08881 -0.09062 -0.00582 -0.06458 11 1PX 0.13097 0.34392 0.07759 0.30162 0.07703 12 1PY -0.04529 -0.25981 0.11973 0.03301 0.24050 13 1PZ 0.21838 0.04082 -0.02524 -0.02792 0.04312 14 3 O 1S 0.12267 -0.19858 -0.15861 -0.01196 0.06450 15 1PX 0.02262 -0.02398 0.00926 0.09407 0.15485 16 1PY 0.09299 -0.09948 -0.17955 0.08112 0.07729 17 1PZ -0.02957 0.21399 0.00987 0.11664 -0.09833 18 4 C 1S -0.07353 -0.04208 -0.12472 0.08089 -0.01294 19 1PX -0.09439 -0.13067 -0.02528 -0.11196 0.12364 20 1PY 0.35236 -0.07608 0.15402 -0.03456 -0.30894 21 1PZ -0.13270 0.06236 0.12441 0.30439 -0.00202 22 5 C 1S -0.00311 0.00701 0.10556 -0.15526 0.04805 23 1PX -0.22751 -0.25629 0.09911 -0.08460 0.06337 24 1PY 0.10788 -0.07936 0.05450 0.33906 0.12043 25 1PZ 0.16838 -0.21653 -0.14350 -0.10926 -0.00443 26 6 C 1S -0.13295 -0.04534 -0.16885 0.09428 -0.01327 27 1PX -0.08603 0.00462 -0.16853 -0.05688 -0.31451 28 1PY 0.06035 0.27539 -0.15178 -0.07026 0.02940 29 1PZ 0.08820 0.03587 -0.02137 -0.17569 0.13290 30 7 C 1S -0.06084 0.09494 0.17938 -0.07955 -0.00305 31 1PX 0.00927 0.14688 -0.11181 -0.22345 -0.07296 32 1PY -0.08488 0.04463 0.11453 -0.00193 -0.20180 33 1PZ -0.04610 -0.18052 0.13668 -0.02724 -0.15697 34 8 C 1S -0.03929 -0.09300 -0.18188 0.02273 0.02711 35 1PX 0.03841 -0.17843 0.27260 -0.02753 -0.00058 36 1PY -0.25281 -0.00777 -0.00514 0.21214 0.06932 37 1PZ -0.14369 -0.11609 -0.12943 -0.21900 -0.02190 38 9 C 1S -0.00905 0.06905 0.12735 -0.07231 -0.03175 39 1PX 0.04090 -0.12185 0.06597 0.08612 -0.08247 40 1PY 0.10143 -0.12342 -0.12975 -0.28636 0.02050 41 1PZ -0.31060 0.11047 0.12416 -0.12275 0.32018 42 10 H 1S -0.28087 0.02016 -0.15038 0.08984 0.21574 43 11 H 1S 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0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.04495 42 10 H 1S 0.00000 0.83579 43 11 H 1S 0.00000 0.00000 0.85104 44 12 H 1S 0.00000 0.00000 0.00000 0.82106 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.85036 46 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12109 47 1PX 0.00000 1.03324 48 1PY 0.00000 0.00000 1.12317 49 1PZ 0.00000 0.00000 0.00000 1.03551 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83925 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84309 52 17 C 1S 0.00000 1.12049 53 1PX 0.00000 0.00000 1.10785 54 1PY 0.00000 0.00000 0.00000 1.04003 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.08957 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83733 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85390 2 1PX 1.02935 3 1PY 0.77198 4 1PZ 0.80367 5 1D 0 0.06431 6 1D+1 0.05044 7 1D-1 0.06978 8 1D+2 0.08177 9 1D-2 0.09769 10 2 O 1S 1.88040 11 1PX 1.42251 12 1PY 1.62672 13 1PZ 1.64280 14 3 O 1S 1.88315 15 1PX 1.73713 16 1PY 1.40791 17 1PZ 1.62465 18 4 C 1S 1.12905 19 1PX 1.03427 20 1PY 1.07423 21 1PZ 1.01294 22 5 C 1S 1.10024 23 1PX 0.81764 24 1PY 0.97516 25 1PZ 0.95051 26 6 C 1S 1.10897 27 1PX 0.97835 28 1PY 0.97740 29 1PZ 0.98105 30 7 C 1S 1.08589 31 1PX 0.92679 32 1PY 0.95272 33 1PZ 0.94931 34 8 C 1S 1.13416 35 1PX 1.09041 36 1PY 1.05868 37 1PZ 1.13048 38 9 C 1S 1.10952 39 1PX 0.99176 40 1PY 0.94930 41 1PZ 1.04495 42 10 H 1S 0.83579 43 11 H 1S 0.85104 44 12 H 1S 0.82106 45 13 H 1S 0.85036 46 14 C 1S 1.12109 47 1PX 1.03324 48 1PY 1.12317 49 1PZ 1.03551 50 15 H 1S 0.83925 51 16 H 1S 0.84309 52 17 C 1S 1.12049 53 1PX 1.10785 54 1PY 1.04003 55 1PZ 1.08957 56 18 H 1S 0.83733 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822886 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572438 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045773 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 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 3.914709 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413735 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835789 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821063 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850358 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313004 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.357938 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 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 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839194 Mulliken charges: 1 1 S 1.177114 2 O -0.572438 3 O -0.652837 4 C -0.250492 5 C 0.156446 6 C -0.045773 7 C 0.085291 8 C -0.413735 9 C -0.095521 10 H 0.164211 11 H 0.148958 12 H 0.178937 13 H 0.149642 14 C -0.313004 15 H 0.160752 16 H 0.156911 17 C -0.357938 18 H 0.162671 19 H 0.160806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177114 2 O -0.572438 3 O -0.652837 4 C -0.086280 5 C 0.305404 6 C -0.045773 7 C 0.085291 8 C -0.234798 9 C 0.054120 14 C 0.004659 17 C -0.034461 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7525 Y= -1.5059 Z= 3.4679 Tot= 3.8549 N-N= 3.528827287488D+02 E-N=-6.338402053618D+02 KE=-3.453725373993D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173094 -0.999078 2 O -1.112491 -0.981185 3 O -1.038663 -0.956226 4 O -1.011927 -1.000544 5 O -0.983654 -0.946553 6 O -0.902933 -0.878586 7 O -0.865635 -0.847375 8 O -0.798892 -0.727833 9 O -0.781767 -0.749976 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551200 13 O -0.612839 -0.594909 14 O -0.597573 -0.545199 15 O -0.556855 -0.514593 16 O -0.547884 -0.456042 17 O -0.527908 -0.491693 18 O -0.518986 -0.510551 19 O -0.504747 -0.471614 20 O -0.494080 -0.420167 21 O -0.472679 -0.400288 22 O -0.466960 -0.399069 23 O -0.452832 -0.421820 24 O -0.433211 -0.421770 25 O -0.409318 -0.345898 26 O -0.397337 -0.289718 27 O -0.387827 -0.366195 28 O -0.359942 -0.363842 29 O -0.321811 -0.279242 30 V -0.009072 -0.213041 31 V -0.001551 -0.249590 32 V 0.017742 -0.190481 33 V 0.034635 -0.195790 34 V 0.041524 -0.142037 35 V 0.063436 -0.236780 36 V 0.113919 -0.216594 37 V 0.116393 -0.147275 38 V 0.127109 -0.230150 39 V 0.135547 -0.201910 40 V 0.136105 -0.215293 41 V 0.148376 -0.241373 42 V 0.183347 -0.238107 43 V 0.188897 -0.256780 44 V 0.201563 -0.211831 45 V 0.202719 -0.185709 46 V 0.203933 -0.171168 47 V 0.204266 -0.195807 48 V 0.206967 -0.171006 49 V 0.209755 -0.162869 50 V 0.211860 -0.216254 51 V 0.213563 -0.224540 52 V 0.221277 -0.246531 53 V 0.223959 -0.241739 54 V 0.228132 -0.129269 55 V 0.232126 -0.121850 56 V 0.235230 -0.247622 57 V 0.267517 -0.036190 Total kinetic energy from orbitals=-3.453725373993D+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 -0.000146190 0.000099312 0.000005728 2 8 -0.000066138 -0.000059034 0.000045946 3 8 -0.000087449 -0.000266073 -0.000147832 4 6 0.000051858 0.000073494 -0.000034694 5 6 -0.000049300 0.000050930 -0.000034021 6 6 0.000091312 0.000109856 -0.000090371 7 6 0.000095891 0.000227167 0.000066521 8 6 -0.000001437 0.000053788 -0.000031338 9 6 0.000049832 0.000064890 -0.000012919 10 1 0.000006662 0.000019213 -0.000004883 11 1 -0.000009947 0.000010602 0.000000099 12 1 -0.000000342 0.000004301 -0.000004290 13 1 0.000012144 0.000014179 -0.000013253 14 6 -0.000051628 -0.000032249 0.000111098 15 1 -0.000023508 -0.000040407 0.000010269 16 1 -0.000001597 -0.000000257 0.000010998 17 6 0.000103476 -0.000251735 0.000108892 18 1 0.000000257 -0.000034216 0.000021536 19 1 0.000026105 -0.000043763 -0.000007485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266073 RMS 0.000080725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340311 RMS 0.000101116 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08018 0.08268 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 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=-1.71529525D-05 EMin= 8.59052318D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00605007 RMS(Int)= 0.00001384 Iteration 2 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 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 3.55352 R4 2.72939 0.00002 0.00000 -0.00013 -0.00013 2.72926 R5 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R6 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R7 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R8 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R9 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R10 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R11 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R12 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R13 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R14 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R15 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R16 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 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 1.94588 -0.00015 0.00000 -0.00083 -0.00083 1.94505 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 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A6 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A7 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A8 1.86501 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A9 1.89061 0.00027 0.00000 0.00154 0.00154 1.89215 A10 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A11 1.89748 -0.00014 0.00000 -0.00075 -0.00075 1.89673 A12 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A13 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99569 A14 1.96048 0.00001 0.00000 0.00009 0.00008 1.96057 A15 2.13048 0.00001 0.00000 0.00004 0.00003 2.13051 A16 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A17 1.96168 -0.00001 0.00000 -0.00007 -0.00008 1.96160 A18 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A19 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A20 1.80780 0.00030 0.00000 0.00347 0.00347 1.81127 A21 1.83003 -0.00013 0.00000 -0.00086 -0.00086 1.82917 A22 1.92216 0.00002 0.00000 0.00031 0.00031 1.92247 A23 1.92826 -0.00017 0.00000 -0.00228 -0.00228 1.92598 A24 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A25 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A26 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A27 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A28 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A29 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A30 2.15654 0.00001 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 1.88271 0.00029 0.00000 0.00180 0.00180 1.88451 D2 -0.05799 -0.00001 0.00000 -0.00063 -0.00063 -0.05862 D3 1.08261 -0.00014 0.00000 -0.00160 -0.00160 1.08101 D4 -0.93985 -0.00003 0.00000 -0.00016 -0.00016 -0.94001 D5 -3.08651 0.00000 0.00000 0.00049 0.00049 -3.08601 D6 -0.92408 -0.00005 0.00000 -0.00135 -0.00135 -0.92543 D7 -2.94654 0.00007 0.00000 0.00008 0.00008 -2.94646 D8 1.18999 0.00010 0.00000 0.00074 0.00074 1.19073 D9 1.03893 0.00006 0.00000 0.00074 0.00074 1.03967 D10 -1.00265 0.00014 0.00000 0.00104 0.00104 -1.00161 D11 -3.12573 0.00002 0.00000 0.00047 0.00047 -3.12526 D12 -1.10971 -0.00008 0.00000 0.00014 0.00014 -1.10957 D13 0.92731 0.00011 0.00000 0.00136 0.00136 0.92868 D14 -3.09674 0.00001 0.00000 0.00059 0.00059 -3.09615 D15 2.00745 -0.00009 0.00000 -0.00044 -0.00044 2.00701 D16 -2.23871 0.00010 0.00000 0.00079 0.00079 -2.23792 D17 0.02042 0.00000 0.00000 0.00002 0.00002 0.02044 D18 -0.03330 -0.00002 0.00000 -0.00139 -0.00139 -0.03470 D19 3.11323 -0.00001 0.00000 -0.00036 -0.00036 3.11287 D20 3.13469 -0.00001 0.00000 -0.00077 -0.00077 3.13392 D21 -0.00196 0.00000 0.00000 0.00027 0.00027 -0.00170 D22 1.12866 -0.00011 0.00000 0.00267 0.00267 1.13133 D23 -2.00845 -0.00015 0.00000 -0.00314 -0.00314 -2.01159 D24 -0.89190 -0.00004 0.00000 0.00268 0.00268 -0.88922 D25 2.25417 -0.00009 0.00000 -0.00312 -0.00312 2.25105 D26 3.12854 0.00004 0.00000 0.00341 0.00341 3.13195 D27 -0.00857 0.00000 0.00000 -0.00239 -0.00239 -0.01096 D28 0.02214 -0.00007 0.00000 -0.00555 -0.00555 0.01658 D29 -3.09597 -0.00011 0.00000 -0.01311 -0.01311 -3.10908 D30 -3.12413 -0.00003 0.00000 0.00050 0.00050 -3.12363 D31 0.04095 -0.00007 0.00000 -0.00706 -0.00706 0.03389 D32 3.13689 0.00004 0.00000 0.00367 0.00367 3.14056 D33 0.00789 0.00002 0.00000 0.00312 0.00312 0.01101 D34 0.00039 -0.00001 0.00000 -0.00293 -0.00293 -0.00254 D35 -3.12860 -0.00003 0.00000 -0.00349 -0.00349 -3.13209 D36 -1.09578 0.00021 0.00000 0.00553 0.00553 -1.09025 D37 0.85588 0.00014 0.00000 0.00535 0.00534 0.86123 D38 3.10761 0.00002 0.00000 0.00303 0.00303 3.11064 D39 2.02298 0.00024 0.00000 0.01288 0.01288 2.03586 D40 -2.30853 0.00017 0.00000 0.01269 0.01269 -2.29585 D41 -0.05681 0.00006 0.00000 0.01037 0.01037 -0.04644 D42 0.00382 -0.00001 0.00000 0.00329 0.00329 0.00711 D43 3.12583 0.00005 0.00000 0.00499 0.00499 3.13083 D44 -3.11200 -0.00005 0.00000 -0.00501 -0.00501 -3.11701 D45 0.01001 0.00000 0.00000 -0.00330 -0.00330 0.00671 D46 1.05613 0.00008 0.00000 0.00112 0.00112 1.05725 D47 -2.09006 0.00008 0.00000 0.00015 0.00015 -2.08991 D48 -0.88117 -0.00012 0.00000 -0.00147 -0.00147 -0.88264 D49 2.25582 -0.00013 0.00000 -0.00244 -0.00243 2.25339 D50 -3.12405 0.00003 0.00000 0.00078 0.00078 -3.12327 D51 0.01294 0.00003 0.00000 -0.00019 -0.00019 0.01276 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018437 0.001800 NO RMS Displacement 0.006049 0.001200 NO Predicted change in Energy=-8.586429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.605630 0.079373 -0.226324 2 8 0 -0.631775 -0.901384 -1.219247 3 8 0 -1.723741 1.428130 -0.762066 4 6 0 0.461949 -1.977197 0.595185 5 6 0 0.676603 -1.240360 -0.710188 6 6 0 1.432278 0.054526 -0.422072 7 6 0 0.800490 0.846872 0.662363 8 6 0 -0.422366 0.169045 1.232408 9 6 0 -0.119246 -1.253713 1.565540 10 1 0 0.754710 -3.013791 0.665823 11 1 0 1.114990 -1.854187 -1.522322 12 1 0 -0.882776 0.735136 2.061514 13 1 0 -0.372434 -1.621634 2.552280 14 6 0 2.533157 0.395815 -1.092307 15 1 0 3.084610 1.308032 -0.906515 16 1 0 2.960926 -0.203544 -1.883739 17 6 0 1.230473 2.035444 1.093054 18 1 0 2.090652 2.542639 0.679847 19 1 0 0.747001 2.597311 1.878433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701815 0.000000 3 O 1.456062 2.613052 0.000000 4 C 3.029726 2.376082 4.267976 0.000000 5 C 2.680374 1.444264 3.589593 1.514266 0.000000 6 C 3.044309 2.410304 3.458734 2.470677 1.526691 7 C 2.677355 2.940788 2.956112 2.845081 2.501156 8 C 1.880440 2.683334 2.693844 2.407160 2.639666 9 C 2.682766 2.853394 3.896721 1.342686 2.410911 10 H 3.991841 3.152474 5.283205 1.079457 2.246011 11 H 3.580508 2.012679 4.405677 2.219330 1.108390 12 H 2.487317 3.674859 3.026560 3.363800 3.743872 13 H 3.483509 3.848433 4.702338 2.157045 3.448123 14 C 4.240239 3.422811 4.392712 3.573334 2.503973 15 H 4.895980 4.334840 4.812019 4.463875 3.511602 16 H 4.866261 3.719681 5.085923 3.941546 2.769538 17 C 3.689235 4.176083 3.540859 4.115797 3.780126 18 H 4.533357 4.783248 4.227391 4.805075 4.271160 19 H 4.037931 4.872116 3.800498 4.759632 4.629647 6 7 8 9 10 6 C 0.000000 7 C 1.484239 0.000000 8 C 2.487995 1.509892 0.000000 9 C 2.840654 2.464569 1.492347 0.000000 10 H 3.325234 3.860936 3.440490 2.161288 0.000000 11 H 2.225850 3.488191 3.747728 3.379171 2.502491 12 H 3.462788 2.191687 1.104469 2.187347 4.322472 13 H 3.861770 3.322809 2.225104 1.083110 2.601399 14 C 1.333277 2.506882 3.767073 4.101260 4.228393 15 H 2.129827 2.809138 4.262765 4.789393 5.155466 16 H 2.130689 3.500499 4.614743 4.742134 4.389207 17 C 2.502073 1.335322 2.496946 3.586578 5.089563 18 H 2.799711 2.130833 3.500647 4.481114 5.714792 19 H 3.496810 2.132070 2.771505 3.959630 5.740640 11 12 13 14 15 11 H 0.000000 12 H 4.851756 0.000000 13 H 4.343834 2.460825 0.000000 14 C 2.694183 4.661579 5.078935 0.000000 15 H 3.776010 4.987741 5.700646 1.082016 0.000000 16 H 2.502544 5.587502 5.727175 1.081010 1.804196 17 C 4.688578 2.663557 4.251220 3.026743 2.822275 18 H 5.013336 3.743974 5.187867 2.818721 2.242488 19 H 5.613945 2.481408 4.416639 4.106365 3.857796 16 17 18 19 16 H 0.000000 17 C 4.107169 0.000000 18 H 3.856276 1.080692 0.000000 19 H 5.186539 1.079934 1.801387 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 -1.632401 0.238999 -0.299492 2 8 0 -0.773565 -0.979095 -1.120967 3 8 0 -1.579574 1.504404 -1.017878 4 6 0 0.160369 -1.913953 0.853767 5 6 0 0.477980 -1.396819 -0.533568 6 6 0 1.382029 -0.173411 -0.404129 7 6 0 0.838754 0.831579 0.543402 8 6 0 -0.463884 0.389781 1.166075 9 6 0 -0.339744 -0.998555 1.699189 10 1 0 0.324172 -2.957969 1.073827 11 1 0 0.847856 -2.165423 -1.241359 12 1 0 -0.861613 1.116433 1.896582 13 1 0 -0.647107 -1.192797 2.719446 14 6 0 2.523865 -0.061934 -1.083403 15 1 0 3.179898 0.795268 -1.008689 16 1 0 2.884720 -0.812171 -1.772975 17 6 0 1.404986 2.008996 0.819367 18 1 0 2.325120 2.347948 0.365099 19 1 0 0.984358 2.728145 1.506502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590329 1.1216437 0.9667047 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 352.8242522065 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002508 -0.002428 0.001632 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) = -0.323536010519E-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 0.000007800 0.000154533 0.000231725 2 8 0.000071637 -0.000002645 0.000020504 3 8 0.000045902 -0.000237421 -0.000011714 4 6 -0.000032799 -0.000036845 0.000047259 5 6 -0.000060700 0.000083412 -0.000118654 6 6 0.000009460 -0.000116204 0.000073599 7 6 -0.000048191 0.000002572 0.000072678 8 6 -0.000142626 0.000210931 -0.000241593 9 6 0.000095428 -0.000114281 0.000000484 10 1 0.000008930 0.000000436 0.000005821 11 1 0.000004823 0.000010532 -0.000019908 12 1 -0.000053807 0.000039574 -0.000083276 13 1 0.000000939 -0.000010356 -0.000008079 14 6 0.000035470 0.000002811 -0.000018106 15 1 -0.000018466 0.000020865 -0.000028683 16 1 -0.000010725 0.000010802 -0.000026285 17 6 0.000118898 -0.000050617 0.000151074 18 1 -0.000017502 0.000018143 -0.000017414 19 1 -0.000014472 0.000013758 -0.000029433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241593 RMS 0.000083901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219337 RMS 0.000049796 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=-8.59D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3879D-02 Trust test= 1.24D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00630 0.01205 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07710 0.08236 0.10415 0.11294 0.12086 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20707 0.22690 Eigenvalues --- 0.24997 0.25029 0.28307 0.28585 0.29780 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37468 0.51661 0.58389 0.59002 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.72954017D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31892 -0.31892 Iteration 1 RMS(Cart)= 0.00490590 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 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 -0.00020 3.21577 R2 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R3 3.55352 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R4 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R5 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R6 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R7 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03988 R8 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R9 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R10 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R11 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R12 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R13 2.52339 0.00004 -0.00012 0.00013 0.00001 2.52341 R14 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R15 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R16 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 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 1.94505 -0.00010 -0.00027 -0.00116 -0.00142 1.94362 A2 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A3 1.86742 0.00006 0.00077 0.00036 0.00113 1.86855 A4 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A5 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A6 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A7 2.19881 0.00001 0.00000 0.00002 0.00001 2.19883 A8 1.86464 -0.00005 -0.00012 -0.00036 -0.00047 1.86417 A9 1.89215 0.00006 0.00049 0.00008 0.00057 1.89273 A10 1.80290 0.00001 -0.00005 -0.00012 -0.00017 1.80272 A11 1.89673 -0.00003 -0.00024 0.00006 -0.00018 1.89655 A12 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A13 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A14 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A15 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A17 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A18 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A19 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A20 1.81127 0.00013 0.00111 0.00155 0.00266 1.81392 A21 1.82917 -0.00006 -0.00027 -0.00016 -0.00044 1.82874 A22 1.92247 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A23 1.92598 -0.00007 -0.00073 -0.00112 -0.00185 1.92414 A24 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A25 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A26 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A27 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A28 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 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 1.88451 0.00007 0.00057 -0.00071 -0.00014 1.88437 D2 -0.05862 0.00002 -0.00020 -0.00090 -0.00110 -0.05972 D3 1.08101 -0.00006 -0.00051 -0.00024 -0.00076 1.08025 D4 -0.94001 -0.00002 -0.00005 0.00042 0.00037 -0.93964 D5 -3.08601 -0.00003 0.00016 0.00017 0.00033 -3.08569 D6 -0.92543 0.00002 -0.00043 0.00082 0.00038 -0.92505 D7 -2.94646 0.00007 0.00003 0.00148 0.00151 -2.94494 D8 1.19073 0.00005 0.00024 0.00123 0.00147 1.19220 D9 1.03967 0.00002 0.00024 0.00086 0.00110 1.04077 D10 -1.00161 0.00005 0.00033 0.00093 0.00126 -1.00035 D11 -3.12526 0.00002 0.00015 0.00101 0.00116 -3.12410 D12 -1.10957 -0.00001 0.00004 0.00030 0.00035 -1.10923 D13 0.92868 0.00003 0.00043 0.00024 0.00068 0.92935 D14 -3.09615 0.00001 0.00019 0.00050 0.00069 -3.09546 D15 2.00701 -0.00001 -0.00014 0.00006 -0.00008 2.00693 D16 -2.23792 0.00002 0.00025 0.00000 0.00025 -2.23767 D17 0.02044 0.00000 0.00000 0.00026 0.00026 0.02070 D18 -0.03470 0.00000 -0.00044 -0.00067 -0.00111 -0.03581 D19 3.11287 -0.00001 -0.00011 -0.00052 -0.00063 3.11225 D20 3.13392 0.00001 -0.00025 -0.00041 -0.00065 3.13326 D21 -0.00170 -0.00001 0.00009 -0.00025 -0.00017 -0.00186 D22 1.13133 -0.00006 0.00085 0.00182 0.00267 1.13400 D23 -2.01159 -0.00003 -0.00100 0.00419 0.00318 -2.00840 D24 -0.88922 -0.00003 0.00086 0.00216 0.00302 -0.88620 D25 2.25105 0.00001 -0.00100 0.00453 0.00353 2.25458 D26 3.13195 -0.00002 0.00109 0.00170 0.00279 3.13474 D27 -0.01096 0.00002 -0.00076 0.00406 0.00330 -0.00766 D28 0.01658 -0.00005 -0.00177 -0.00379 -0.00556 0.01103 D29 -3.10908 -0.00003 -0.00418 -0.00461 -0.00879 -3.11787 D30 -3.12363 -0.00009 0.00016 -0.00625 -0.00609 -3.12972 D31 0.03389 -0.00006 -0.00225 -0.00707 -0.00933 0.02456 D32 3.14056 -0.00005 0.00117 -0.00288 -0.00171 3.13885 D33 0.01101 0.00000 0.00099 -0.00024 0.00075 0.01176 D34 -0.00254 -0.00001 -0.00093 -0.00019 -0.00112 -0.00366 D35 -3.13209 0.00004 -0.00111 0.00245 0.00134 -3.13075 D36 -1.09025 0.00009 0.00176 0.00309 0.00486 -1.08539 D37 0.86123 0.00006 0.00170 0.00321 0.00491 0.86614 D38 3.11064 0.00007 0.00096 0.00327 0.00424 3.11487 D39 2.03586 0.00007 0.00411 0.00389 0.00800 2.04386 D40 -2.29585 0.00003 0.00405 0.00401 0.00806 -2.28779 D41 -0.04644 0.00005 0.00331 0.00407 0.00738 -0.03906 D42 0.00711 0.00001 0.00105 0.00167 0.00272 0.00983 D43 3.13083 -0.00004 0.00159 -0.00094 0.00066 3.13148 D44 -3.11701 0.00004 -0.00160 0.00077 -0.00082 -3.11783 D45 0.00671 -0.00002 -0.00105 -0.00184 -0.00289 0.00382 D46 1.05725 0.00003 0.00036 0.00042 0.00078 1.05803 D47 -2.08991 0.00004 0.00005 0.00028 0.00033 -2.08959 D48 -0.88264 -0.00005 -0.00047 -0.00080 -0.00127 -0.88390 D49 2.25339 -0.00004 -0.00078 -0.00094 -0.00172 2.25167 D50 -3.12327 -0.00002 0.00025 -0.00045 -0.00020 -3.12347 D51 0.01276 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015864 0.001800 NO RMS Displacement 0.004906 0.001200 NO Predicted change in Energy=-2.687993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.606172 0.077154 -0.229061 2 8 0 -0.631205 -0.905095 -1.219235 3 8 0 -1.724565 1.423625 -0.769953 4 6 0 0.462822 -1.975795 0.597400 5 6 0 0.677370 -1.240958 -0.709278 6 6 0 1.431451 0.055230 -0.422778 7 6 0 0.800630 0.846949 0.662844 8 6 0 -0.424354 0.170849 1.230098 9 6 0 -0.120461 -1.251423 1.565884 10 1 0 0.756908 -3.011869 0.670130 11 1 0 1.116866 -1.855458 -1.520328 12 1 0 -0.886687 0.738299 2.057147 13 1 0 -0.374376 -1.618085 2.552890 14 6 0 2.530141 0.398369 -1.095712 15 1 0 3.079662 1.312216 -0.912274 16 1 0 2.956587 -0.199922 -1.888684 17 6 0 1.235173 2.031896 1.098938 18 1 0 2.097458 2.537539 0.688242 19 1 0 0.752625 2.592991 1.885396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701711 0.000000 3 O 1.455873 2.611557 0.000000 4 C 3.029583 2.375596 4.267362 0.000000 5 C 2.680036 1.444032 3.587894 1.514405 0.000000 6 C 3.043873 2.410626 3.457380 2.470642 1.526704 7 C 2.679697 2.943132 2.960079 2.843639 2.501453 8 C 1.880058 2.683221 2.694476 2.407378 2.639730 9 C 2.682216 2.852663 3.896815 1.342719 2.411017 10 H 3.991836 3.151992 5.282533 1.079455 2.246156 11 H 3.580125 2.012361 4.403315 2.219691 1.108409 12 H 2.486265 3.674329 3.027243 3.364274 3.743907 13 H 3.482873 3.847498 4.702796 2.157034 3.448207 14 C 4.238320 3.421752 4.388598 3.574507 2.503894 15 H 4.893793 4.333732 4.807626 4.465197 3.511540 16 H 4.863115 3.717214 5.079434 3.943755 2.769401 17 C 3.695651 4.181293 3.552857 4.112135 3.780524 18 H 4.540024 4.789133 4.239693 4.801091 4.271622 19 H 4.045280 4.877532 3.815070 4.755704 4.630028 6 7 8 9 10 6 C 0.000000 7 C 1.484361 0.000000 8 C 2.487847 1.509793 0.000000 9 C 2.840871 2.463139 1.492635 0.000000 10 H 3.325139 3.859072 3.440732 2.161324 0.000000 11 H 2.225827 3.488445 3.747816 3.379429 2.502991 12 H 3.462712 2.191557 1.104427 2.188021 4.323075 13 H 3.862071 3.321039 2.225434 1.083095 2.601388 14 C 1.333306 2.506980 3.766989 4.102633 4.229926 15 H 2.129841 2.809174 4.262700 4.791065 5.157218 16 H 2.130733 3.500626 4.614655 4.744251 4.392398 17 C 2.502270 1.335330 2.496944 3.582732 5.084504 18 H 2.799962 2.130846 3.500624 4.477237 5.709057 19 H 3.496956 2.132041 2.771546 3.955235 5.735097 11 12 13 14 15 11 H 0.000000 12 H 4.851817 0.000000 13 H 4.344106 2.461863 0.000000 14 C 2.693953 4.661629 5.080807 0.000000 15 H 3.775772 4.987862 5.703017 1.082007 0.000000 16 H 2.502210 5.587539 5.730103 1.081024 1.804186 17 C 4.688931 2.663428 4.245819 3.026853 2.822243 18 H 5.013757 3.743833 5.182286 2.818821 2.242274 19 H 5.614296 2.481275 4.410083 4.106450 3.857777 16 17 18 19 16 H 0.000000 17 C 4.107331 0.000000 18 H 3.856468 1.080686 0.000000 19 H 5.186664 1.079905 1.801341 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 -1.632457 0.245418 -0.297320 2 8 0 -0.781257 -0.979778 -1.115960 3 8 0 -1.575379 1.506367 -1.022796 4 6 0 0.153794 -1.910873 0.859439 5 6 0 0.470177 -1.399908 -0.530611 6 6 0 1.379558 -0.179795 -0.407424 7 6 0 0.844885 0.829075 0.541067 8 6 0 -0.460308 0.396746 1.164796 9 6 0 -0.341266 -0.990558 1.702547 10 1 0 0.314052 -2.954716 1.082899 11 1 0 0.835190 -2.172290 -1.236841 12 1 0 -0.854048 1.128001 1.892804 13 1 0 -0.647567 -1.180084 2.723994 14 6 0 2.518286 -0.073760 -1.092815 15 1 0 3.177306 0.781621 -1.023867 16 1 0 2.872251 -0.826057 -1.783735 17 6 0 1.422017 2.000607 0.819523 18 1 0 2.344611 2.332521 0.365061 19 1 0 1.007755 2.722401 1.507707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589968 1.1201674 0.9672789 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 352.8107348187 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001189 -0.001071 0.002395 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) = -0.323570462140E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009499 0.000077515 0.000227328 2 8 0.000061944 0.000001491 -0.000074248 3 8 0.000044586 -0.000040707 -0.000004066 4 6 -0.000072289 -0.000021973 0.000041181 5 6 0.000018751 0.000009519 -0.000001637 6 6 -0.000006522 -0.000047918 0.000050717 7 6 0.000044508 -0.000009561 0.000023261 8 6 -0.000131198 0.000044365 -0.000185493 9 6 0.000076509 -0.000090027 0.000002068 10 1 0.000006068 0.000005708 0.000004613 11 1 0.000025681 -0.000007583 0.000012373 12 1 -0.000035317 0.000012765 -0.000020764 13 1 0.000001404 0.000007946 -0.000007393 14 6 -0.000090376 0.000076765 -0.000105174 15 1 0.000019238 -0.000000997 0.000015187 16 1 0.000019900 -0.000020246 0.000018602 17 6 -0.000015316 0.000014595 -0.000022744 18 1 0.000015585 -0.000010090 0.000020515 19 1 0.000007347 -0.000001567 0.000005674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227328 RMS 0.000057022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186326 RMS 0.000027199 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= -3.45D-06 DEPred=-2.69D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3448D-02 Trust test= 1.28D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06998 Eigenvalues --- 0.07801 0.08419 0.10461 0.11244 0.12618 Eigenvalues --- 0.13508 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18473 0.20727 0.23252 Eigenvalues --- 0.24998 0.25030 0.28357 0.28666 0.29797 Eigenvalues --- 0.31379 0.32228 0.32773 0.33206 0.34094 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51627 0.58392 0.59001 Eigenvalues --- 0.92976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.62361604D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39123 -0.38999 -0.00124 Iteration 1 RMS(Cart)= 0.00397148 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 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 2.75102 R3 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55179 R4 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R5 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R6 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R7 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R8 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R9 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R10 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R11 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R12 2.85310 0.00001 -0.00007 0.00005 -0.00002 2.85307 R13 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R14 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R15 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R16 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 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 1.94362 -0.00003 -0.00056 -0.00054 -0.00110 1.94252 A2 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A3 1.86855 -0.00003 0.00045 -0.00005 0.00040 1.86895 A4 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 A5 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A6 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A7 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A8 1.86417 0.00000 -0.00019 -0.00008 -0.00026 1.86391 A9 1.89273 -0.00004 0.00023 -0.00055 -0.00032 1.89240 A10 1.80272 0.00002 -0.00007 0.00027 0.00020 1.80293 A11 1.89655 0.00002 -0.00007 0.00052 0.00045 1.89700 A12 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00260 A13 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A14 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A17 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A18 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A19 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A20 1.81392 0.00001 0.00104 0.00043 0.00148 1.81540 A21 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A22 1.92161 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A23 1.92414 -0.00001 -0.00073 -0.00044 -0.00117 1.92297 A24 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A25 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A26 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A27 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A28 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 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 1.88437 -0.00001 -0.00005 -0.00087 -0.00092 1.88345 D2 -0.05972 0.00002 -0.00043 -0.00072 -0.00115 -0.06087 D3 1.08025 0.00000 -0.00030 0.00025 -0.00005 1.08020 D4 -0.93964 0.00000 0.00014 0.00045 0.00059 -0.93905 D5 -3.08569 -0.00001 0.00013 0.00043 0.00055 -3.08513 D6 -0.92505 0.00003 0.00015 0.00080 0.00095 -0.92410 D7 -2.94494 0.00003 0.00059 0.00100 0.00159 -2.94335 D8 1.19220 0.00002 0.00057 0.00098 0.00155 1.19375 D9 1.04077 0.00000 0.00043 0.00056 0.00099 1.04176 D10 -1.00035 -0.00002 0.00050 0.00028 0.00077 -0.99957 D11 -3.12410 0.00000 0.00045 0.00050 0.00096 -3.12314 D12 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D13 0.92935 -0.00002 0.00027 -0.00043 -0.00016 0.92919 D14 -3.09546 -0.00001 0.00027 -0.00022 0.00005 -3.09541 D15 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00714 D16 -2.23767 -0.00001 0.00010 -0.00018 -0.00008 -2.23775 D17 0.02070 0.00000 0.00010 0.00003 0.00014 0.02083 D18 -0.03581 0.00002 -0.00044 -0.00013 -0.00056 -0.03637 D19 3.11225 0.00001 -0.00025 0.00007 -0.00018 3.11207 D20 3.13326 0.00000 -0.00026 -0.00040 -0.00065 3.13261 D21 -0.00186 0.00000 -0.00007 -0.00020 -0.00027 -0.00213 D22 1.13400 0.00002 0.00105 0.00194 0.00299 1.13698 D23 -2.00840 0.00003 0.00124 0.00306 0.00431 -2.00410 D24 -0.88620 0.00002 0.00118 0.00205 0.00323 -0.88297 D25 2.25458 0.00003 0.00138 0.00317 0.00455 2.25913 D26 3.13474 0.00001 0.00109 0.00187 0.00296 3.13770 D27 -0.00766 0.00002 0.00129 0.00299 0.00428 -0.00338 D28 0.01103 -0.00003 -0.00218 -0.00277 -0.00496 0.00607 D29 -3.11787 -0.00002 -0.00346 -0.00285 -0.00631 -3.12418 D30 -3.12972 -0.00004 -0.00238 -0.00395 -0.00633 -3.13605 D31 0.02456 -0.00003 -0.00366 -0.00403 -0.00768 0.01688 D32 3.13885 0.00001 -0.00066 0.00045 -0.00022 3.13864 D33 0.01176 -0.00003 0.00030 -0.00210 -0.00180 0.00996 D34 -0.00366 0.00002 -0.00044 0.00173 0.00129 -0.00237 D35 -3.13075 -0.00002 0.00052 -0.00082 -0.00030 -3.13105 D36 -1.08539 -0.00001 0.00191 0.00174 0.00365 -1.08174 D37 0.86614 0.00001 0.00193 0.00211 0.00403 0.87018 D38 3.11487 0.00002 0.00166 0.00180 0.00346 3.11833 D39 2.04386 -0.00002 0.00315 0.00182 0.00497 2.04883 D40 -2.28779 0.00000 0.00317 0.00218 0.00535 -2.28244 D41 -0.03906 0.00001 0.00290 0.00187 0.00477 -0.03429 D42 0.00983 -0.00003 0.00107 -0.00129 -0.00022 0.00961 D43 3.13148 0.00000 0.00026 0.00068 0.00094 3.13243 D44 -3.11783 -0.00002 -0.00033 -0.00137 -0.00170 -3.11953 D45 0.00382 0.00001 -0.00113 0.00059 -0.00054 0.00328 D46 1.05803 0.00001 0.00031 -0.00002 0.00029 1.05832 D47 -2.08959 0.00001 0.00013 -0.00020 -0.00007 -2.08965 D48 -0.88390 -0.00001 -0.00050 -0.00047 -0.00096 -0.88487 D49 2.25167 0.00000 -0.00068 -0.00065 -0.00132 2.25035 D50 -3.12347 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D51 0.01210 0.00000 -0.00026 -0.00036 -0.00062 0.01148 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012512 0.001800 NO RMS Displacement 0.003972 0.001200 NO Predicted change in Energy=-9.944030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.605825 0.076100 -0.231450 2 8 0 -0.630124 -0.907861 -1.219392 3 8 0 -1.722759 1.421218 -0.775764 4 6 0 0.463149 -1.975133 0.599431 5 6 0 0.678315 -1.241803 -0.708133 6 6 0 1.430715 0.055723 -0.423282 7 6 0 0.800804 0.846734 0.663376 8 6 0 -0.425875 0.171869 1.228399 9 6 0 -0.121716 -1.250023 1.566335 10 1 0 0.758176 -3.010804 0.673880 11 1 0 1.119121 -1.857028 -1.517941 12 1 0 -0.889805 0.740264 2.053905 13 1 0 -0.376422 -1.615546 2.553529 14 6 0 2.526678 0.401248 -1.099426 15 1 0 3.074925 1.316156 -0.917414 16 1 0 2.952740 -0.196685 -1.892891 17 6 0 1.238260 2.029291 1.102965 18 1 0 2.102732 2.533282 0.694863 19 1 0 0.756784 2.589512 1.890679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701822 0.000000 3 O 1.455780 2.610606 0.000000 4 C 3.029615 2.375380 4.266679 0.000000 5 C 2.679812 1.443925 3.586281 1.514527 0.000000 6 C 3.042662 2.410258 3.454449 2.471133 1.526702 7 C 2.680756 2.944652 2.961339 2.842715 2.501605 8 C 1.879524 2.683135 2.694336 2.407401 2.639671 9 C 2.682016 2.852337 3.896703 1.342666 2.411083 10 H 3.992130 3.151861 5.281981 1.079444 2.246264 11 H 3.580136 2.012439 4.401591 2.219799 1.108422 12 H 2.485286 3.673992 3.027298 3.364425 3.743854 13 H 3.482700 3.847092 4.703057 2.157008 3.448274 14 C 4.235172 3.419584 4.382101 3.576514 2.503831 15 H 4.890573 4.331839 4.800924 4.467077 3.511509 16 H 4.859558 3.714335 5.072067 3.946214 2.769283 17 C 3.699248 4.184622 3.559074 4.109715 3.780697 18 H 4.544138 4.793155 4.246623 4.798244 4.271841 19 H 4.050011 4.881359 3.823998 4.752843 4.630222 6 7 8 9 10 6 C 0.000000 7 C 1.484355 0.000000 8 C 2.487662 1.509780 0.000000 9 C 2.841406 2.462269 1.492813 0.000000 10 H 3.325607 3.857788 3.440767 2.161258 0.000000 11 H 2.225755 3.488523 3.747775 3.379480 2.503110 12 H 3.462638 2.191590 1.104429 2.188362 4.323289 13 H 3.862678 3.319843 2.225594 1.083067 2.601373 14 C 1.333301 2.506903 3.766822 4.104505 4.232530 15 H 2.129856 2.809071 4.262571 4.792995 5.159664 16 H 2.130732 3.500578 4.614468 4.746371 4.395872 17 C 2.502287 1.335308 2.497017 3.580244 5.081059 18 H 2.800027 2.130833 3.500683 4.474486 5.704837 19 H 3.496953 2.132015 2.771695 3.952087 5.730981 11 12 13 14 15 11 H 0.000000 12 H 4.851782 0.000000 13 H 4.344172 2.462321 0.000000 14 C 2.693730 4.661628 5.083259 0.000000 15 H 3.775566 4.987932 5.705621 1.082017 0.000000 16 H 2.501896 5.587505 5.732986 1.081036 1.804209 17 C 4.689010 2.663557 4.242189 3.026726 2.822026 18 H 5.013862 3.743953 5.178186 2.818647 2.241873 19 H 5.614418 2.481454 4.405228 4.106306 3.857538 16 17 18 19 16 H 0.000000 17 C 4.107257 0.000000 18 H 3.856385 1.080678 0.000000 19 H 5.186570 1.079889 1.801309 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 -1.631607 0.251829 -0.296726 2 8 0 -0.786575 -0.978941 -1.113624 3 8 0 -1.568519 1.510260 -1.025879 4 6 0 0.146617 -1.909809 0.862501 5 6 0 0.463847 -1.402439 -0.528805 6 6 0 1.377419 -0.185112 -0.409130 7 6 0 0.849401 0.825823 0.540879 8 6 0 -0.458393 0.400727 1.164099 9 6 0 -0.344597 -0.986275 1.704252 10 1 0 0.303430 -2.953774 1.087774 11 1 0 0.825604 -2.177409 -1.233896 12 1 0 -0.849288 1.134918 1.890687 13 1 0 -0.651006 -1.172820 2.726187 14 6 0 2.513313 -0.082223 -1.099674 15 1 0 3.175171 0.771196 -1.033506 16 1 0 2.862608 -0.836017 -1.791358 17 6 0 1.434754 1.992602 0.822012 18 1 0 2.360159 2.318650 0.369040 19 1 0 1.025632 2.715678 1.511896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584606 1.1196928 0.9681521 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 352.8158421418 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000414 -0.000469 0.002144 Ang= 0.26 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) = -0.323582847543E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000002389 0.000001375 0.000131852 2 8 0.000020304 -0.000018018 -0.000099360 3 8 0.000011846 0.000079948 -0.000013999 4 6 -0.000020646 -0.000013254 -0.000027651 5 6 0.000036267 -0.000028129 0.000053952 6 6 -0.000015423 -0.000027608 0.000015222 7 6 0.000027992 0.000011359 -0.000021738 8 6 -0.000092555 -0.000026949 -0.000078739 9 6 0.000032508 -0.000028140 0.000037950 10 1 -0.000001836 -0.000002375 -0.000005751 11 1 0.000017808 -0.000011850 0.000024767 12 1 -0.000009405 0.000004189 0.000018973 13 1 -0.000003408 0.000010531 -0.000000025 14 6 0.000006025 0.000013152 -0.000021487 15 1 -0.000006736 0.000018297 -0.000014157 16 1 -0.000003668 0.000000477 -0.000007690 17 6 0.000008454 0.000001648 0.000017294 18 1 -0.000000386 0.000003639 -0.000000971 19 1 -0.000009529 0.000011708 -0.000008443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131852 RMS 0.000034086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086491 RMS 0.000021761 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= -1.24D-06 DEPred=-9.94D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9895D-02 Trust test= 1.25D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 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 --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14084 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18221 0.20716 0.22109 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32364 0.32781 0.33252 0.33749 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51918 0.58387 0.59037 Eigenvalues --- 0.94216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.30111135D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37385 -0.25218 -0.27678 0.15512 Iteration 1 RMS(Cart)= 0.00243884 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000275 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 2.75102 0.00008 -0.00008 0.00012 0.00005 2.75107 R3 3.55179 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R4 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R5 2.86204 0.00000 0.00014 -0.00013 0.00001 2.86205 R6 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R7 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R8 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R9 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R10 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R11 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R12 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R13 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R14 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R15 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R16 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 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 1.94252 0.00001 -0.00046 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 0.00007 -0.00001 1.86894 A4 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 A5 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A6 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A7 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A8 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A9 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89182 A10 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A11 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A12 2.00260 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A13 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A14 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A17 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A18 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A19 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A20 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A21 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A22 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A23 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A24 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A25 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A26 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A27 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A28 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A29 2.15354 0.00000 0.00002 -0.00001 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 -0.06087 0.00000 -0.00047 -0.00034 -0.00081 -0.06168 D3 1.08020 0.00002 0.00014 0.00023 0.00037 1.08057 D4 -0.93905 0.00001 0.00029 0.00029 0.00058 -0.93846 D5 -3.08513 0.00000 0.00017 0.00034 0.00051 -3.08463 D6 -0.92410 0.00001 0.00061 0.00013 0.00074 -0.92336 D7 -2.94335 0.00000 0.00077 0.00019 0.00096 -2.94240 D8 1.19375 0.00000 0.00064 0.00024 0.00088 1.19462 D9 1.04176 -0.00001 0.00039 0.00026 0.00065 1.04241 D10 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D11 -3.12314 -0.00001 0.00043 0.00005 0.00048 -3.12266 D12 -1.10910 0.00001 0.00007 -0.00019 -0.00013 -1.10923 D13 0.92919 -0.00002 -0.00019 -0.00033 -0.00052 0.92867 D14 -3.09541 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D15 2.00714 0.00002 0.00014 -0.00021 -0.00007 2.00707 D16 -2.23775 -0.00001 -0.00012 -0.00034 -0.00046 -2.23822 D17 0.02083 0.00000 0.00008 -0.00036 -0.00027 0.02056 D18 -0.03637 0.00001 -0.00013 0.00013 0.00000 -0.03637 D19 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D20 3.13261 0.00001 -0.00020 0.00015 -0.00005 3.13256 D21 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D22 1.13698 0.00003 0.00103 0.00104 0.00207 1.13905 D23 -2.00410 0.00004 0.00248 0.00153 0.00402 -2.00008 D24 -0.88297 0.00002 0.00116 0.00093 0.00209 -0.88089 D25 2.25913 0.00002 0.00261 0.00142 0.00403 2.26316 D26 3.13770 0.00001 0.00092 0.00109 0.00201 3.13971 D27 -0.00338 0.00002 0.00237 0.00158 0.00396 0.00057 D28 0.00607 -0.00001 -0.00167 -0.00114 -0.00281 0.00326 D29 -3.12418 -0.00001 -0.00139 -0.00134 -0.00273 -3.12691 D30 -3.13605 -0.00002 -0.00319 -0.00165 -0.00484 -3.14089 D31 0.01688 -0.00002 -0.00291 -0.00185 -0.00476 0.01212 D32 3.13864 -0.00002 -0.00086 -0.00090 -0.00175 3.13688 D33 0.00996 0.00000 -0.00106 -0.00008 -0.00114 0.00882 D34 -0.00237 -0.00001 0.00080 -0.00034 0.00046 -0.00191 D35 -3.13105 0.00001 0.00059 0.00048 0.00108 -3.12997 D36 -1.08174 -0.00004 0.00110 0.00060 0.00170 -1.08004 D37 0.87018 -0.00001 0.00128 0.00084 0.00212 0.87230 D38 3.11833 -0.00001 0.00134 0.00034 0.00167 3.12001 D39 2.04883 -0.00004 0.00083 0.00080 0.00163 2.05045 D40 -2.28244 -0.00001 0.00101 0.00104 0.00205 -2.28039 D41 -0.03429 -0.00001 0.00107 0.00053 0.00160 -0.03269 D42 0.00961 0.00000 -0.00026 -0.00003 -0.00029 0.00932 D43 3.13243 -0.00001 -0.00034 -0.00020 -0.00054 3.13189 D44 -3.11953 0.00000 0.00004 -0.00025 -0.00021 -3.11974 D45 0.00328 -0.00001 -0.00004 -0.00041 -0.00046 0.00283 D46 1.05832 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D47 -2.08965 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D48 -0.88487 0.00001 -0.00029 -0.00027 -0.00056 -0.88543 D49 2.25035 0.00001 -0.00033 -0.00019 -0.00051 2.24983 D50 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D51 0.01148 0.00000 -0.00028 0.00018 -0.00011 0.01138 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007664 0.001800 NO RMS Displacement 0.002439 0.001200 NO Predicted change in Energy=-3.441163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.604803 0.076242 -0.233070 2 8 0 -0.628781 -0.909130 -1.219672 3 8 0 -1.719818 1.421036 -0.778657 4 6 0 0.462957 -1.975273 0.600761 5 6 0 0.679263 -1.242661 -0.707023 6 6 0 1.430779 0.055584 -0.423017 7 6 0 0.801267 0.846239 0.664143 8 6 0 -0.426551 0.172089 1.227724 9 6 0 -0.122716 -1.249685 1.566790 10 1 0 0.757972 -3.010890 0.675981 11 1 0 1.121066 -1.858482 -1.515823 12 1 0 -0.891333 0.740918 2.052508 13 1 0 -0.378347 -1.614567 2.553965 14 6 0 2.524559 0.403037 -1.101739 15 1 0 3.071266 1.319230 -0.921470 16 1 0 2.949853 -0.194226 -1.896134 17 6 0 1.239795 2.027848 1.105205 18 1 0 2.105182 2.531203 0.698264 19 1 0 0.758262 2.588000 1.892931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702046 0.000000 3 O 1.455803 2.610465 0.000000 4 C 3.029789 2.375401 4.266405 0.000000 5 C 2.679756 1.443964 3.585526 1.514532 0.000000 6 C 3.041589 2.409797 3.452130 2.471675 1.526720 7 C 2.680869 2.945355 2.961070 2.842429 2.501696 8 C 1.879197 2.683222 2.694062 2.407378 2.639618 9 C 2.682193 2.852446 3.896743 1.342648 2.411108 10 H 3.992426 3.151822 5.281797 1.079442 2.246226 11 H 3.580359 2.012695 4.401053 2.219611 1.108415 12 H 2.484895 3.674066 3.027284 3.364427 3.743844 13 H 3.482900 3.847167 4.703275 2.157060 3.448317 14 C 4.232377 3.417491 4.376693 3.578417 2.503845 15 H 4.887180 4.329533 4.794292 4.469252 3.511545 16 H 4.856318 3.711510 5.065930 3.948577 2.769256 17 C 3.700200 4.185985 3.560403 4.108883 3.780819 18 H 4.545129 4.794676 4.247869 4.797367 4.272016 19 H 4.051282 4.882838 3.826235 4.751881 4.630331 6 7 8 9 10 6 C 0.000000 7 C 1.484365 0.000000 8 C 2.487608 1.509848 0.000000 9 C 2.841902 2.461994 1.492890 0.000000 10 H 3.326218 3.857390 3.440765 2.161248 0.000000 11 H 2.225712 3.488559 3.747717 3.379368 2.502776 12 H 3.462675 2.191700 1.104472 2.188423 4.323320 13 H 3.863258 3.319410 2.225619 1.083052 2.601492 14 C 1.333320 2.506891 3.766801 4.106167 4.235094 15 H 2.129895 2.809054 4.262592 4.795027 5.162666 16 H 2.130742 3.500572 4.614410 4.748317 4.399286 17 C 2.502352 1.335306 2.497111 3.579346 5.079888 18 H 2.800139 2.130835 3.500774 4.473587 5.703531 19 H 3.497003 2.132018 2.771807 3.950990 5.729619 11 12 13 14 15 11 H 0.000000 12 H 4.851765 0.000000 13 H 4.344066 2.462301 0.000000 14 C 2.693646 4.661734 5.085446 0.000000 15 H 3.775499 4.988104 5.708384 1.082033 0.000000 16 H 2.501769 5.587574 5.735649 1.081046 1.804234 17 C 4.689078 2.663696 4.240811 3.026753 2.822027 18 H 5.013980 3.744089 5.176770 2.818683 2.241815 19 H 5.614485 2.481601 4.403456 4.106327 3.857540 16 17 18 19 16 H 0.000000 17 C 4.107304 0.000000 18 H 3.856466 1.080677 0.000000 19 H 5.186605 1.079887 1.801291 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 0.256194 -0.297332 2 8 0 -0.788712 -0.977491 -1.113700 3 8 0 -1.562515 1.514141 -1.026933 4 6 0 0.141354 -1.910373 0.862974 5 6 0 0.460467 -1.403878 -0.528226 6 6 0 1.376412 -0.188262 -0.409088 7 6 0 0.851634 0.823129 0.542245 8 6 0 -0.458068 0.401660 1.164084 9 6 0 -0.347958 -0.985630 1.704477 10 1 0 0.295560 -2.954704 1.088337 11 1 0 0.820915 -2.179929 -1.232786 12 1 0 -0.847632 1.136855 1.890436 13 1 0 -0.655344 -1.171247 2.726270 14 6 0 2.510451 -0.086056 -1.102812 15 1 0 3.173164 0.766847 -1.038297 16 1 0 2.856926 -0.839705 -1.796086 17 6 0 1.440989 1.987378 0.825492 18 1 0 2.367894 2.310744 0.373671 19 1 0 1.033876 2.711033 1.515955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576706 1.1198705 0.9688647 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 352.8224868582 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000194 0.000035 0.001299 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) = -0.323587805618E-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 0.000002160 -0.000038804 0.000035689 2 8 0.000003449 -0.000012262 -0.000047432 3 8 -0.000002515 0.000081615 -0.000011116 4 6 0.000000284 0.000008198 -0.000031550 5 6 0.000036350 -0.000025593 0.000062186 6 6 -0.000018440 -0.000000446 -0.000014911 7 6 0.000009297 0.000011206 -0.000029279 8 6 -0.000019377 -0.000030612 -0.000001110 9 6 -0.000005383 0.000001437 0.000018394 10 1 -0.000003375 -0.000006141 -0.000003845 11 1 0.000003997 -0.000004479 0.000011318 12 1 0.000006580 0.000000090 0.000015311 13 1 0.000000909 0.000005216 0.000001473 14 6 -0.000012613 0.000013758 -0.000017709 15 1 0.000001191 0.000001288 0.000001818 16 1 0.000004653 -0.000006167 0.000005495 17 6 -0.000008690 -0.000000498 0.000002704 18 1 0.000003620 -0.000000941 0.000002389 19 1 -0.000002094 0.000003136 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081615 RMS 0.000020356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079756 RMS 0.000013326 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= -4.96D-07 DEPred=-3.44D-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 0.02967 Eigenvalues --- 0.03752 0.04961 0.05281 0.05394 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12227 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20635 0.21731 Eigenvalues --- 0.25011 0.25047 0.28145 0.28692 0.29757 Eigenvalues --- 0.31309 0.32187 0.32782 0.33180 0.33622 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37608 0.51868 0.58402 0.59058 Eigenvalues --- 0.94146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.31201594D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53683 -0.55151 -0.17366 0.23560 -0.04725 Iteration 1 RMS(Cart)= 0.00077583 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 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R6 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R7 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R8 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R9 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R10 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R11 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R12 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R13 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R14 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R15 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R16 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 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 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A6 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A7 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A8 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A9 1.89182 -0.00003 -0.00034 -0.00010 -0.00045 1.89137 A10 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A11 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A12 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A13 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A14 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A17 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A18 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A19 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A20 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A21 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A22 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A23 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A24 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A25 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98932 A26 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A27 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A28 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 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 -0.00017 -0.00051 1.88207 D2 -0.06168 0.00000 -0.00024 -0.00011 -0.00035 -0.06203 D3 1.08057 0.00002 0.00027 0.00009 0.00035 1.08093 D4 -0.93846 0.00001 0.00023 0.00008 0.00030 -0.93816 D5 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D6 -0.92336 0.00000 0.00025 0.00003 0.00027 -0.92308 D7 -2.94240 -0.00001 0.00021 0.00001 0.00022 -2.94217 D8 1.19462 -0.00001 0.00021 -0.00007 0.00014 1.19477 D9 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D10 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D11 -3.12266 0.00000 0.00005 0.00009 0.00014 -3.12253 D12 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D13 0.92867 -0.00001 -0.00034 -0.00004 -0.00038 0.92829 D14 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09593 D15 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D16 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D17 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D18 -0.03637 0.00001 0.00015 -0.00009 0.00006 -0.03631 D19 3.11203 0.00001 0.00008 -0.00002 0.00007 3.11210 D20 3.13256 0.00000 0.00007 0.00010 0.00017 3.13272 D21 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D22 1.13905 0.00003 0.00069 0.00020 0.00089 1.13994 D23 -2.00008 0.00002 0.00134 0.00006 0.00141 -1.99867 D24 -0.88089 0.00001 0.00063 0.00020 0.00083 -0.88006 D25 2.26316 0.00001 0.00129 0.00007 0.00135 2.26452 D26 3.13971 0.00001 0.00067 0.00006 0.00074 3.14044 D27 0.00057 0.00000 0.00133 -0.00007 0.00126 0.00183 D28 0.00326 0.00000 -0.00065 -0.00021 -0.00086 0.00240 D29 -3.12691 -0.00001 -0.00034 -0.00048 -0.00082 -3.12773 D30 -3.14089 0.00000 -0.00133 -0.00007 -0.00140 3.14089 D31 0.01212 0.00000 -0.00102 -0.00034 -0.00136 0.01075 D32 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D33 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D34 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D35 -3.12997 -0.00001 0.00017 -0.00024 -0.00007 -3.13004 D36 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D37 0.87230 -0.00001 0.00041 0.00006 0.00047 0.87277 D38 3.12001 -0.00001 0.00019 0.00011 0.00031 3.12031 D39 2.05045 -0.00002 -0.00010 0.00036 0.00026 2.05072 D40 -2.28039 0.00000 0.00010 0.00033 0.00043 -2.27996 D41 -0.03269 0.00000 -0.00011 0.00038 0.00027 -0.03242 D42 0.00932 0.00000 -0.00051 0.00030 -0.00021 0.00911 D43 3.13189 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D44 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D45 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D46 1.05813 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D47 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D48 -0.88543 0.00001 -0.00012 0.00011 0.00000 -0.88543 D49 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D50 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D51 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002784 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-7.413425D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.604251 0.076533 -0.233639 2 8 0 -0.628192 -0.909449 -1.219841 3 8 0 -1.718344 1.421497 -0.779181 4 6 0 0.462838 -1.975437 0.601174 5 6 0 0.679662 -1.243024 -0.706564 6 6 0 1.430755 0.055545 -0.423006 7 6 0 0.801357 0.846077 0.664306 8 6 0 -0.426675 0.172016 1.227628 9 6 0 -0.123062 -1.249726 1.566974 10 1 0 0.757636 -3.011117 0.676520 11 1 0 1.121825 -1.859096 -1.514961 12 1 0 -0.891553 0.740931 2.052335 13 1 0 -0.379024 -1.614421 2.554128 14 6 0 2.523797 0.403650 -1.102593 15 1 0 3.070003 1.320257 -0.922874 16 1 0 2.949059 -0.193587 -1.897030 17 6 0 1.240020 2.027500 1.105730 18 1 0 2.105625 2.530756 0.699122 19 1 0 0.758394 2.587607 1.893438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610732 0.000000 4 C 3.029909 2.375452 4.266392 0.000000 5 C 2.679766 1.444024 3.585439 1.514471 0.000000 6 C 3.040981 2.409445 3.451016 2.471983 1.526705 7 C 2.680570 2.945419 2.960348 2.842450 2.501687 8 C 1.879123 2.683335 2.693863 2.407329 2.639587 9 C 2.682366 2.852592 3.896768 1.342648 2.411096 10 H 3.992553 3.151779 5.281819 1.079452 2.246142 11 H 3.580494 2.012830 4.401162 2.219421 1.108404 12 H 2.484963 3.674269 3.027250 3.364357 3.743837 13 H 3.483123 3.847325 4.703353 2.157103 3.448313 14 C 4.231178 3.416579 4.374514 3.579166 2.503839 15 H 4.885749 4.328559 4.791572 4.470082 3.511542 16 H 4.855149 3.710494 5.063866 3.949343 2.769240 17 C 3.700008 4.186188 3.559782 4.108782 3.780838 18 H 4.544935 4.794913 4.247185 4.797303 4.272088 19 H 4.051178 4.883086 3.825826 4.751702 4.630329 6 7 8 9 10 6 C 0.000000 7 C 1.484362 0.000000 8 C 2.487611 1.509885 0.000000 9 C 2.842200 2.462062 1.492879 0.000000 10 H 3.326630 3.857461 3.440734 2.161257 0.000000 11 H 2.225681 3.488533 3.747675 3.379260 2.502474 12 H 3.462684 2.191717 1.104499 2.188349 4.323258 13 H 3.863601 3.319454 2.225585 1.083048 2.601570 14 C 1.333325 2.506885 3.766812 4.106836 4.236178 15 H 2.129905 2.809046 4.262613 4.795813 5.163904 16 H 2.130741 3.500566 4.614405 4.748966 4.400452 17 C 2.502403 1.335305 2.497108 3.579239 5.079821 18 H 2.800230 2.130838 3.500787 4.473506 5.703503 19 H 3.497044 2.132027 2.771781 3.950781 5.729451 11 12 13 14 15 11 H 0.000000 12 H 4.851745 0.000000 13 H 4.343950 2.462146 0.000000 14 C 2.693621 4.661753 5.086314 0.000000 15 H 3.775479 4.988127 5.709436 1.082038 0.000000 16 H 2.501736 5.587585 5.736524 1.081050 1.804253 17 C 4.689095 2.663629 4.240607 3.026824 2.822103 18 H 5.014063 3.744026 5.176584 2.818798 2.241920 19 H 5.614484 2.481489 4.403098 4.106399 3.857632 16 17 18 19 16 H 0.000000 17 C 4.107384 0.000000 18 H 3.856609 1.080679 0.000000 19 H 5.186684 1.079892 1.801291 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 0.257548 -0.297910 2 8 0 -0.788905 -0.976903 -1.114206 3 8 0 -1.560083 1.515805 -1.026938 4 6 0 0.139616 -1.910895 0.862732 5 6 0 0.459720 -1.404292 -0.528134 6 6 0 1.376085 -0.189022 -0.408880 7 6 0 0.851958 0.822207 0.542980 8 6 0 -0.458297 0.401429 1.164211 9 6 0 -0.349391 -0.986058 1.704309 10 1 0 0.292876 -2.955437 1.087808 11 1 0 0.820061 -2.180527 -1.232530 12 1 0 -0.847544 1.136667 1.890730 13 1 0 -0.657328 -1.171670 2.725933 14 6 0 2.509636 -0.086667 -1.103388 15 1 0 3.172470 0.766163 -1.039053 16 1 0 2.855668 -0.840234 -1.796978 17 6 0 1.442158 1.985797 0.827168 18 1 0 2.369534 2.308657 0.375943 19 1 0 1.035343 2.709402 1.517867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201248 0.9691569 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 352.8268340864 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000129 0.000361 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) = -0.323588812237E-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 -0.000001294 -0.000027991 -0.000014410 2 8 -0.000019430 0.000001669 0.000000462 3 8 -0.000002788 0.000025762 -0.000002042 4 6 -0.000001565 0.000006402 -0.000008072 5 6 0.000015788 -0.000003799 0.000016831 6 6 0.000002505 0.000003417 0.000001027 7 6 0.000008701 0.000005712 -0.000013562 8 6 0.000001931 -0.000008589 0.000015852 9 6 -0.000003637 0.000006915 0.000001630 10 1 -0.000000981 -0.000003443 0.000001095 11 1 0.000000793 -0.000001392 -0.000002757 12 1 0.000002389 -0.000000547 0.000000812 13 1 0.000000859 -0.000000527 -0.000000485 14 6 0.000002594 -0.000000402 0.000005105 15 1 -0.000003279 0.000001197 -0.000002029 16 1 -0.000000911 0.000000001 -0.000000064 17 6 -0.000003907 -0.000002390 -0.000001067 18 1 0.000000727 -0.000000682 0.000000267 19 1 0.000001506 -0.000001312 0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027991 RMS 0.000007858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024784 RMS 0.000003968 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= -1.01D-07 DEPred=-7.41D-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 --- 0.00239 0.01196 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03855 0.04960 0.05279 0.05323 0.07016 Eigenvalues --- 0.07155 0.08248 0.09998 0.11240 0.11811 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20685 0.22400 Eigenvalues --- 0.24955 0.25056 0.28109 0.28696 0.29815 Eigenvalues --- 0.31375 0.31939 0.32793 0.33195 0.33904 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37630 0.51680 0.58426 0.59205 Eigenvalues --- 0.91276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.13471431D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09796 -0.09040 -0.03514 0.03145 -0.00387 Iteration 1 RMS(Cart)= 0.00008265 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 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R6 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R7 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R8 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R11 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R12 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R13 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R14 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R15 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 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 1.94230 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 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A6 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A7 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A8 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A9 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A10 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A11 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A12 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A13 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A14 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A17 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A18 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A19 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A20 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A21 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A22 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A23 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A24 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A25 1.98932 0.00000 -0.00002 0.00000 -0.00001 1.98931 A26 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A27 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A28 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 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 1.88207 -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 -0.92308 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D7 -2.94217 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D8 1.19477 0.00000 -0.00002 -0.00004 -0.00006 1.19471 D9 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D10 -0.99934 0.00000 -0.00002 0.00000 -0.00002 -0.99936 D11 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D12 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D13 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D14 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D15 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D16 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D17 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D18 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D19 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D20 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D21 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D22 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D23 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D24 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D25 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D26 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D27 0.00183 0.00000 0.00005 0.00006 0.00010 0.00194 D28 0.00240 0.00000 0.00001 -0.00003 -0.00002 0.00238 D29 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D30 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D31 0.01075 0.00000 0.00001 -0.00019 -0.00018 0.01057 D32 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D33 0.00816 0.00000 -0.00002 -0.00003 -0.00006 0.00810 D34 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D35 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D36 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D37 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D38 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D39 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D40 -2.27996 0.00000 -0.00006 0.00012 0.00006 -2.27990 D41 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D42 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D43 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D44 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D45 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D46 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D47 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D48 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D49 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D50 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D51 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 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=-4.162481D-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(1,8) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,5) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3426 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R9 R(5,11) 1.1084 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4844 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3333 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5099 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3353 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4929 -DE/DX = 0.0 ! ! R15 R(8,12) 1.1045 -DE/DX = 0.0 ! ! R16 R(9,13) 1.083 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2816 -DE/DX = 0.0 ! ! A2 A(2,1,8) 96.9288 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.0713 -DE/DX = 0.0 ! ! A4 A(1,2,5) 116.5649 -DE/DX = 0.0 ! ! A5 A(5,4,9) 114.9744 -DE/DX = 0.0 ! ! A6 A(5,4,10) 119.0238 -DE/DX = 0.0 ! ! A7 A(9,4,10) 125.9837 -DE/DX = 0.0 ! ! A8 A(2,5,4) 106.7967 -DE/DX = 0.0 ! ! A9 A(2,5,6) 108.3676 -DE/DX = 0.0 ! ! A10 A(2,5,11) 103.3239 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A12 A(4,5,11) 114.714 -DE/DX = 0.0 ! ! A13 A(6,5,11) 114.3285 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.3607 -DE/DX = 0.0 ! ! A15 A(5,6,14) 122.0535 -DE/DX = 0.0 ! ! A16 A(7,6,14) 125.5855 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.3586 -DE/DX = 0.0 ! ! A18 A(6,7,17) 125.0336 -DE/DX = 0.0 ! ! A19 A(8,7,17) 122.6044 -DE/DX = 0.0 ! ! A20 A(1,8,7) 104.0188 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.8221 -DE/DX = 0.0 ! ! A22 A(1,8,12) 110.0632 -DE/DX = 0.0 ! ! A23 A(7,8,9) 110.1547 -DE/DX = 0.0 ! ! A24 A(7,8,12) 113.0138 -DE/DX = 0.0 ! ! A25 A(9,8,12) 113.9799 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1033 -DE/DX = 0.0 ! ! A27 A(4,9,13) 125.2231 -DE/DX = 0.0 ! ! A28 A(8,9,13) 118.6726 -DE/DX = 0.0 ! ! A29 A(6,14,15) 123.3897 -DE/DX = 0.0 ! ! A30 A(6,14,16) 123.5601 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A32 A(7,17,18) 123.4198 -DE/DX = 0.0 ! ! A33 A(7,17,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 107.8349 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -3.5541 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) 61.9326 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -53.7526 -DE/DX = 0.0 ! ! D5 D(2,1,8,12) -176.7235 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -52.8889 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -168.5741 -DE/DX = 0.0 ! ! D8 D(3,1,8,12) 68.4551 -DE/DX = 0.0 ! ! D9 D(1,2,5,4) 59.7407 -DE/DX = 0.0 ! ! D10 D(1,2,5,6) -57.2579 -DE/DX = 0.0 ! ! D11 D(1,2,5,11) -178.9075 -DE/DX = 0.0 ! ! D12 D(9,4,5,2) -63.5596 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 53.1872 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) -177.3835 -DE/DX = 0.0 ! ! D15 D(10,4,5,2) 114.9857 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -128.2675 -DE/DX = 0.0 ! ! D17 D(10,4,5,11) 1.1618 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -2.0802 -DE/DX = 0.0 ! ! D19 D(5,4,9,13) 178.3099 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) 179.4918 -DE/DX = 0.0 ! ! D21 D(10,4,9,13) -0.118 -DE/DX = 0.0 ! ! D22 D(2,5,6,7) 65.3136 -DE/DX = 0.0 ! ! D23 D(2,5,6,14) -114.5156 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -50.4235 -DE/DX = 0.0 ! ! D25 D(4,5,6,14) 129.7474 -DE/DX = 0.0 ! ! D26 D(11,5,6,7) 179.9341 -DE/DX = 0.0 ! ! D27 D(11,5,6,14) 0.1049 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 0.1378 -DE/DX = 0.0 ! ! D29 D(5,6,7,17) -179.2057 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) 179.9597 -DE/DX = 0.0 ! ! D31 D(14,6,7,17) 0.6162 -DE/DX = 0.0 ! ! D32 D(5,6,14,15) 179.7087 -DE/DX = 0.0 ! ! D33 D(5,6,14,16) 0.4674 -DE/DX = 0.0 ! ! D34 D(7,6,14,15) -0.0969 -DE/DX = 0.0 ! ! D35 D(7,6,14,16) -179.3383 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) -61.8645 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 50.0059 -DE/DX = 0.0 ! ! D38 D(6,7,8,12) 178.7808 -DE/DX = 0.0 ! ! D39 D(17,7,8,1) 117.4974 -DE/DX = 0.0 ! ! D40 D(17,7,8,9) -130.6322 -DE/DX = 0.0 ! ! D41 D(17,7,8,12) -1.8573 -DE/DX = 0.0 ! ! D42 D(6,7,17,18) 0.5217 -DE/DX = 0.0 ! ! D43 D(6,7,17,19) 179.431 -DE/DX = 0.0 ! ! D44 D(8,7,17,18) -178.7576 -DE/DX = 0.0 ! ! D45 D(8,7,17,19) 0.1517 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) 60.6176 -DE/DX = 0.0 ! ! D47 D(1,8,9,13) -119.7456 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -50.7314 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 128.9053 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -178.9784 -DE/DX = 0.0 ! ! D51 D(12,8,9,13) 0.6584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.604251 0.076533 -0.233639 2 8 0 -0.628192 -0.909449 -1.219841 3 8 0 -1.718344 1.421497 -0.779181 4 6 0 0.462838 -1.975437 0.601174 5 6 0 0.679662 -1.243024 -0.706564 6 6 0 1.430755 0.055545 -0.423006 7 6 0 0.801357 0.846077 0.664306 8 6 0 -0.426675 0.172016 1.227628 9 6 0 -0.123062 -1.249726 1.566974 10 1 0 0.757636 -3.011117 0.676520 11 1 0 1.121825 -1.859096 -1.514961 12 1 0 -0.891553 0.740931 2.052335 13 1 0 -0.379024 -1.614421 2.554128 14 6 0 2.523797 0.403650 -1.102593 15 1 0 3.070003 1.320257 -0.922874 16 1 0 2.949059 -0.193587 -1.897030 17 6 0 1.240020 2.027500 1.105730 18 1 0 2.105625 2.530756 0.699122 19 1 0 0.758394 2.587607 1.893438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610732 0.000000 4 C 3.029909 2.375452 4.266392 0.000000 5 C 2.679766 1.444024 3.585439 1.514471 0.000000 6 C 3.040981 2.409445 3.451016 2.471983 1.526705 7 C 2.680570 2.945419 2.960348 2.842450 2.501687 8 C 1.879123 2.683335 2.693863 2.407329 2.639587 9 C 2.682366 2.852592 3.896768 1.342648 2.411096 10 H 3.992553 3.151779 5.281819 1.079452 2.246142 11 H 3.580494 2.012830 4.401162 2.219421 1.108404 12 H 2.484963 3.674269 3.027250 3.364357 3.743837 13 H 3.483123 3.847325 4.703353 2.157103 3.448313 14 C 4.231178 3.416579 4.374514 3.579166 2.503839 15 H 4.885749 4.328559 4.791572 4.470082 3.511542 16 H 4.855149 3.710494 5.063866 3.949343 2.769240 17 C 3.700008 4.186188 3.559782 4.108782 3.780838 18 H 4.544935 4.794913 4.247185 4.797303 4.272088 19 H 4.051178 4.883086 3.825826 4.751702 4.630329 6 7 8 9 10 6 C 0.000000 7 C 1.484362 0.000000 8 C 2.487611 1.509885 0.000000 9 C 2.842200 2.462062 1.492879 0.000000 10 H 3.326630 3.857461 3.440734 2.161257 0.000000 11 H 2.225681 3.488533 3.747675 3.379260 2.502474 12 H 3.462684 2.191717 1.104499 2.188349 4.323258 13 H 3.863601 3.319454 2.225585 1.083048 2.601570 14 C 1.333325 2.506885 3.766812 4.106836 4.236178 15 H 2.129905 2.809046 4.262613 4.795813 5.163904 16 H 2.130741 3.500566 4.614405 4.748966 4.400452 17 C 2.502403 1.335305 2.497108 3.579239 5.079821 18 H 2.800230 2.130838 3.500787 4.473506 5.703503 19 H 3.497044 2.132027 2.771781 3.950781 5.729451 11 12 13 14 15 11 H 0.000000 12 H 4.851745 0.000000 13 H 4.343950 2.462146 0.000000 14 C 2.693621 4.661753 5.086314 0.000000 15 H 3.775479 4.988127 5.709436 1.082038 0.000000 16 H 2.501736 5.587585 5.736524 1.081050 1.804253 17 C 4.689095 2.663629 4.240607 3.026824 2.822103 18 H 5.014063 3.744026 5.176584 2.818798 2.241920 19 H 5.614484 2.481489 4.403098 4.106399 3.857632 16 17 18 19 16 H 0.000000 17 C 4.107384 0.000000 18 H 3.856609 1.080679 0.000000 19 H 5.186684 1.079892 1.801291 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 0.257548 -0.297910 2 8 0 -0.788905 -0.976903 -1.114206 3 8 0 -1.560083 1.515805 -1.026938 4 6 0 0.139616 -1.910895 0.862732 5 6 0 0.459720 -1.404292 -0.528134 6 6 0 1.376085 -0.189022 -0.408880 7 6 0 0.851958 0.822207 0.542980 8 6 0 -0.458297 0.401429 1.164211 9 6 0 -0.349391 -0.986058 1.704309 10 1 0 0.292876 -2.955437 1.087808 11 1 0 0.820061 -2.180527 -1.232530 12 1 0 -0.847544 1.136667 1.890730 13 1 0 -0.657328 -1.171670 2.725933 14 6 0 2.509636 -0.086667 -1.103388 15 1 0 3.172470 0.766163 -1.039053 16 1 0 2.855668 -0.840234 -1.796978 17 6 0 1.442158 1.985797 0.827168 18 1 0 2.369534 2.308657 0.375943 19 1 0 1.035343 2.709402 1.517867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201248 0.9691569 ********************************************************************** 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 0.17475 -0.27807 0.00475 0.27672 -0.30049 19 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 20 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 21 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 22 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 23 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 24 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 25 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 26 6 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 27 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 28 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 29 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 30 7 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 31 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 32 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 33 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 34 8 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 35 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 36 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 37 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 38 9 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 39 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 40 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 41 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 42 10 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 43 11 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 44 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 45 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 46 14 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 47 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 48 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 49 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 50 15 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 51 16 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 52 17 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 53 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 54 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 55 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 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 0.24500 0.25726 0.20443 0.09802 0.25374 19 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 20 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 21 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 22 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 23 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 24 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 25 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 26 6 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 27 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 28 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 29 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 30 7 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 31 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 32 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 33 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 34 8 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 35 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 36 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 37 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 38 9 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 39 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 40 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 41 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 42 10 H 1S 0.13056 0.14162 0.11744 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19 1PX 1.03393 20 1PY 1.07395 21 1PZ 1.01317 22 5 C 1S 1.10019 23 1PX 0.81678 24 1PY 0.97643 25 1PZ 0.95004 26 6 C 1S 1.10902 27 1PX 0.97873 28 1PY 0.97778 29 1PZ 0.98159 30 7 C 1S 1.08586 31 1PX 0.92592 32 1PY 0.95255 33 1PZ 0.94797 34 8 C 1S 1.13437 35 1PX 1.08974 36 1PY 1.06049 37 1PZ 1.13005 38 9 C 1S 1.10956 39 1PX 0.99174 40 1PY 0.94888 41 1PZ 1.04550 42 10 H 1S 0.83581 43 11 H 1S 0.85108 44 12 H 1S 0.82108 45 13 H 1S 0.85033 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03425 50 15 H 1S 0.83930 51 16 H 1S 0.84308 52 17 C 1S 1.12038 53 1PX 1.10700 54 1PY 1.04192 55 1PZ 1.09081 56 18 H 1S 0.83723 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 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 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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 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851076 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 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 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 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 -0.250173 5 C 0.156561 6 C -0.047123 7 C 0.087706 8 C -0.414659 9 C -0.095680 10 H 0.164195 11 H 0.148924 12 H 0.178923 13 H 0.149671 14 C -0.311786 15 H 0.160702 16 H 0.156917 17 C -0.360114 18 H 0.162771 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 -0.085979 5 C 0.305485 6 C -0.047123 7 C 0.087706 8 C -0.235736 9 C 0.053991 14 C 0.005833 17 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= 3.528268340864D+02 E-N=-6.337255074107D+02 KE=-3.453672804646D+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 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172921 47 V 0.204274 -0.195070 48 V 0.206949 -0.169116 49 V 0.209804 -0.164203 50 V 0.211839 -0.215105 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=-3.453672804646D+01 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|S,-1.604251054,0.076532508 2,-0.2336385438|O,-0.6281917191,-0.9094493114,-1.2198413404|O,-1.71834 43229,1.4214967803,-0.7791813247|C,0.4628380813,-1.9754370249,0.601174 3266|C,0.6796616272,-1.2430238646,-0.7065640068|C,1.4307554773,0.05554 53224,-0.4230059277|C,0.8013574816,0.8460767578,0.6643062627|C,-0.4266 747616,0.1720163096,1.2276284501|C,-0.1230618715,-1.2497263955,1.56697 35603|H,0.7576356239,-3.0111172007,0.676519855|H,1.1218253746,-1.85909 57232,-1.5149609817|H,-0.8915525482,0.7409312055,2.0523353516|H,-0.379 0240991,-1.6144209364,2.5541278383|C,2.5237973523,0.4036501676,-1.1025 925131|H,3.0700028889,1.3202568154,-0.9228743568|H,2.9490593336,-0.193 586642,-1.89702966|C,1.2400199239,2.0274999127,1.1057299491|H,2.105624 7943,2.5307559649,0.6991223628|H,0.7583944174,2.5876073545,1.893437698 4||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.691e-009|RM SF=7.858e-006|Dipole=0.4066705,-0.7352279,1.2793182|PG=C01 [X(C8H8O2S1 )]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 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 Tue Mar 13 21:35:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.604251054,0.0765325082,-0.2336385438 O,0,-0.6281917191,-0.9094493114,-1.2198413404 O,0,-1.7183443229,1.4214967803,-0.7791813247 C,0,0.4628380813,-1.9754370249,0.6011743266 C,0,0.6796616272,-1.2430238646,-0.7065640068 C,0,1.4307554773,0.0555453224,-0.4230059277 C,0,0.8013574816,0.8460767578,0.6643062627 C,0,-0.4266747616,0.1720163096,1.2276284501 C,0,-0.1230618715,-1.2497263955,1.5669735603 H,0,0.7576356239,-3.0111172007,0.676519855 H,0,1.1218253746,-1.8590957232,-1.5149609817 H,0,-0.8915525482,0.7409312055,2.0523353516 H,0,-0.3790240991,-1.6144209364,2.5541278383 C,0,2.5237973523,0.4036501676,-1.1025925131 H,0,3.0700028889,1.3202568154,-0.9228743568 H,0,2.9490593336,-0.193586642,-1.89702966 C,0,1.2400199239,2.0274999127,1.1057299491 H,0,2.1056247943,2.5307559649,0.6991223628 H,0,0.7583944174,2.5876073545,1.8934376984 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(1,8) 1.8791 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.444 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3426 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0795 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5267 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4844 calculate D2E/DX2 analytically ! ! R11 R(6,14) 1.3333 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5099 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4929 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.1045 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2816 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 96.9288 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 107.0713 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 116.5649 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 114.9744 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 119.0238 calculate D2E/DX2 analytically ! ! A7 A(9,4,10) 125.9837 calculate D2E/DX2 analytically ! ! A8 A(2,5,4) 106.7967 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 108.3676 calculate D2E/DX2 analytically ! ! A10 A(2,5,11) 103.3239 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A12 A(4,5,11) 114.714 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 114.3285 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 112.3607 calculate D2E/DX2 analytically ! ! A15 A(5,6,14) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(7,6,14) 125.5855 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 112.3586 calculate D2E/DX2 analytically ! ! A18 A(6,7,17) 125.0336 calculate D2E/DX2 analytically ! ! A19 A(8,7,17) 122.6044 calculate D2E/DX2 analytically ! ! A20 A(1,8,7) 104.0188 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 104.8221 calculate D2E/DX2 analytically ! ! A22 A(1,8,12) 110.0632 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 110.1547 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 113.0138 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 113.9799 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.1033 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 125.2231 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 118.6726 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 123.3897 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 123.5601 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0464 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 123.4198 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 123.6087 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 107.8349 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) -3.5541 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,7) 61.9326 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) -53.7526 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,12) -176.7235 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) -52.8889 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -168.5741 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,12) 68.4551 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,4) 59.7407 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,6) -57.2579 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,11) -178.9075 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,2) -63.5596 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) 53.1872 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,11) -177.3835 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,2) 114.9857 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) -128.2675 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,11) 1.1618 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) -2.0802 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,13) 178.3099 calculate D2E/DX2 analytically ! ! D20 D(10,4,9,8) 179.4918 calculate D2E/DX2 analytically ! ! D21 D(10,4,9,13) -0.118 calculate D2E/DX2 analytically ! ! D22 D(2,5,6,7) 65.3136 calculate D2E/DX2 analytically ! ! D23 D(2,5,6,14) -114.5156 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) -50.4235 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,14) 129.7474 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,7) 179.9341 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,14) 0.1049 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 0.1378 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,17) -179.2057 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,8) 179.9597 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,17) 0.6162 calculate D2E/DX2 analytically ! ! D32 D(5,6,14,15) 179.7087 calculate D2E/DX2 analytically ! ! D33 D(5,6,14,16) 0.4674 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,15) -0.0969 calculate D2E/DX2 analytically ! ! D35 D(7,6,14,16) -179.3383 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,1) -61.8645 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) 50.0059 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,12) 178.7808 calculate D2E/DX2 analytically ! ! D39 D(17,7,8,1) 117.4974 calculate D2E/DX2 analytically ! ! D40 D(17,7,8,9) -130.6322 calculate D2E/DX2 analytically ! ! D41 D(17,7,8,12) -1.8573 calculate D2E/DX2 analytically ! ! D42 D(6,7,17,18) 0.5217 calculate D2E/DX2 analytically ! ! D43 D(6,7,17,19) 179.431 calculate D2E/DX2 analytically ! ! D44 D(8,7,17,18) -178.7576 calculate D2E/DX2 analytically ! ! D45 D(8,7,17,19) 0.1517 calculate D2E/DX2 analytically ! ! D46 D(1,8,9,4) 60.6176 calculate D2E/DX2 analytically ! ! D47 D(1,8,9,13) -119.7456 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) -50.7314 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) 128.9053 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) -178.9784 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) 0.6584 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 -1.604251 0.076533 -0.233639 2 8 0 -0.628192 -0.909449 -1.219841 3 8 0 -1.718344 1.421497 -0.779181 4 6 0 0.462838 -1.975437 0.601174 5 6 0 0.679662 -1.243024 -0.706564 6 6 0 1.430755 0.055545 -0.423006 7 6 0 0.801357 0.846077 0.664306 8 6 0 -0.426675 0.172016 1.227628 9 6 0 -0.123062 -1.249726 1.566974 10 1 0 0.757636 -3.011117 0.676520 11 1 0 1.121825 -1.859096 -1.514961 12 1 0 -0.891553 0.740931 2.052335 13 1 0 -0.379024 -1.614421 2.554128 14 6 0 2.523797 0.403650 -1.102593 15 1 0 3.070003 1.320257 -0.922874 16 1 0 2.949059 -0.193587 -1.897030 17 6 0 1.240020 2.027500 1.105730 18 1 0 2.105625 2.530756 0.699122 19 1 0 0.758394 2.587607 1.893438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.702189 0.000000 3 O 1.455872 2.610732 0.000000 4 C 3.029909 2.375452 4.266392 0.000000 5 C 2.679766 1.444024 3.585439 1.514471 0.000000 6 C 3.040981 2.409445 3.451016 2.471983 1.526705 7 C 2.680570 2.945419 2.960348 2.842450 2.501687 8 C 1.879123 2.683335 2.693863 2.407329 2.639587 9 C 2.682366 2.852592 3.896768 1.342648 2.411096 10 H 3.992553 3.151779 5.281819 1.079452 2.246142 11 H 3.580494 2.012830 4.401162 2.219421 1.108404 12 H 2.484963 3.674269 3.027250 3.364357 3.743837 13 H 3.483123 3.847325 4.703353 2.157103 3.448313 14 C 4.231178 3.416579 4.374514 3.579166 2.503839 15 H 4.885749 4.328559 4.791572 4.470082 3.511542 16 H 4.855149 3.710494 5.063866 3.949343 2.769240 17 C 3.700008 4.186188 3.559782 4.108782 3.780838 18 H 4.544935 4.794913 4.247185 4.797303 4.272088 19 H 4.051178 4.883086 3.825826 4.751702 4.630329 6 7 8 9 10 6 C 0.000000 7 C 1.484362 0.000000 8 C 2.487611 1.509885 0.000000 9 C 2.842200 2.462062 1.492879 0.000000 10 H 3.326630 3.857461 3.440734 2.161257 0.000000 11 H 2.225681 3.488533 3.747675 3.379260 2.502474 12 H 3.462684 2.191717 1.104499 2.188349 4.323258 13 H 3.863601 3.319454 2.225585 1.083048 2.601570 14 C 1.333325 2.506885 3.766812 4.106836 4.236178 15 H 2.129905 2.809046 4.262613 4.795813 5.163904 16 H 2.130741 3.500566 4.614405 4.748966 4.400452 17 C 2.502403 1.335305 2.497108 3.579239 5.079821 18 H 2.800230 2.130838 3.500787 4.473506 5.703503 19 H 3.497044 2.132027 2.771781 3.950781 5.729451 11 12 13 14 15 11 H 0.000000 12 H 4.851745 0.000000 13 H 4.343950 2.462146 0.000000 14 C 2.693621 4.661753 5.086314 0.000000 15 H 3.775479 4.988127 5.709436 1.082038 0.000000 16 H 2.501736 5.587585 5.736524 1.081050 1.804253 17 C 4.689095 2.663629 4.240607 3.026824 2.822103 18 H 5.014063 3.744026 5.176584 2.818798 2.241920 19 H 5.614484 2.481489 4.403098 4.106399 3.857632 16 17 18 19 16 H 0.000000 17 C 4.107384 0.000000 18 H 3.856609 1.080679 0.000000 19 H 5.186684 1.079892 1.801291 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 0.257548 -0.297910 2 8 0 -0.788905 -0.976903 -1.114206 3 8 0 -1.560083 1.515805 -1.026938 4 6 0 0.139616 -1.910895 0.862732 5 6 0 0.459720 -1.404292 -0.528134 6 6 0 1.376085 -0.189022 -0.408880 7 6 0 0.851958 0.822207 0.542980 8 6 0 -0.458297 0.401429 1.164211 9 6 0 -0.349391 -0.986058 1.704309 10 1 0 0.292876 -2.955437 1.087808 11 1 0 0.820061 -2.180527 -1.232530 12 1 0 -0.847544 1.136667 1.890730 13 1 0 -0.657328 -1.171670 2.725933 14 6 0 2.509636 -0.086667 -1.103388 15 1 0 3.172470 0.766163 -1.039053 16 1 0 2.855668 -0.840234 -1.796978 17 6 0 1.442158 1.985797 0.827168 18 1 0 2.369534 2.308657 0.375943 19 1 0 1.035343 2.709402 1.517867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201248 0.9691569 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.080026637119 0.486695594563 -0.562967705736 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 -1.490814865613 -1.846079296163 -2.105544035317 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 -2.948129656399 2.864455983725 -1.940630942057 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 0.263835351005 -3.611068404932 1.630326358544 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 0.868744521764 -2.653728097249 -0.998029383730 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 2.600424025055 -0.357199981776 -0.772670641940 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 1.609967966442 1.553746253831 1.026082853258 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 -0.866056556976 0.758591305844 2.200040022991 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 -0.660253517471 -1.863380374481 3.220676962393 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 H10 Shell 10 S 6 bf 42 - 42 0.553455748058 -5.584966708418 2.055658348220 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 H11 Shell 11 S 6 bf 43 - 43 1.549690947913 -4.120598720960 -2.329144085733 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 H12 Shell 12 S 6 bf 44 - 44 -1.601626597414 2.147988916638 3.572961609132 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 45 - 45 -1.242169512548 -2.214135291819 5.151266634385 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 C14 Shell 14 SP 6 bf 46 - 49 4.742524804371 -0.163776168932 -2.085100257051 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 H15 Shell 15 S 6 bf 50 - 50 5.995099300634 1.447839100365 -1.963524954832 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 51 - 51 5.396429876150 -1.587812294933 -3.395796797651 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 C17 Shell 17 SP 6 bf 52 - 55 2.725283079532 3.752613035288 1.563120617165 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 H18 Shell 18 S 6 bf 56 - 56 4.477769792743 4.362729475413 0.710430024089 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 1.956514772132 5.120027104663 2.868353143383 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 352.8268340864 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\exo\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.323588812234E-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 0.17475 -0.27807 0.00475 0.27672 -0.30049 19 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 20 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 21 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 22 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 23 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 24 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 25 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 26 6 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 27 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 28 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 29 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 30 7 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 31 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 32 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 33 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 34 8 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 35 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 36 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 37 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 38 9 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 39 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 40 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 41 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 42 10 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 43 11 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 44 12 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 45 13 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 46 14 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 47 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 48 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 49 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 50 15 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 51 16 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 52 17 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 53 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 54 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 55 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 56 18 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 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 0.24500 0.25726 0.20443 0.09802 0.25374 19 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 20 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 21 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 22 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 23 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 24 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 25 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 26 6 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 27 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 28 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 29 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 30 7 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 31 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 32 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 33 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 34 8 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 35 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 36 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 37 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 38 9 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 39 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 40 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 41 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 42 10 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 43 11 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 44 12 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 45 13 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 46 14 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 47 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 48 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 49 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 50 15 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 51 16 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 52 17 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 53 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 54 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 55 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 56 18 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 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 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.04550 42 10 H 1S 0.00000 0.83581 43 11 H 1S 0.00000 0.00000 0.85108 44 12 H 1S 0.00000 0.00000 0.00000 0.82108 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.85033 46 14 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12114 47 1PX 0.00000 1.03337 48 1PY 0.00000 0.00000 1.12303 49 1PZ 0.00000 0.00000 0.00000 1.03425 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83930 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84308 52 17 C 1S 0.00000 1.12038 53 1PX 0.00000 0.00000 1.10700 54 1PY 0.00000 0.00000 0.00000 1.04192 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.09081 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83723 57 19 H 1S 0.00000 0.83919 Gross orbital populations: 1 1 1 S 1S 1.85370 2 1PX 1.03371 3 1PY 0.76810 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 0.09435 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 1.12912 19 1PX 1.03393 20 1PY 1.07395 21 1PZ 1.01317 22 5 C 1S 1.10019 23 1PX 0.81678 24 1PY 0.97643 25 1PZ 0.95004 26 6 C 1S 1.10902 27 1PX 0.97873 28 1PY 0.97778 29 1PZ 0.98159 30 7 C 1S 1.08586 31 1PX 0.92592 32 1PY 0.95255 33 1PZ 0.94797 34 8 C 1S 1.13437 35 1PX 1.08974 36 1PY 1.06049 37 1PZ 1.13005 38 9 C 1S 1.10956 39 1PX 0.99174 40 1PY 0.94888 41 1PZ 1.04550 42 10 H 1S 0.83581 43 11 H 1S 0.85108 44 12 H 1S 0.82108 45 13 H 1S 0.85033 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12303 49 1PZ 1.03425 50 15 H 1S 0.83930 51 16 H 1S 0.84308 52 17 C 1S 1.12038 53 1PX 1.10700 54 1PY 1.04192 55 1PZ 1.09081 56 18 H 1S 0.83723 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 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 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 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851076 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 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 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 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 -0.250173 5 C 0.156561 6 C -0.047123 7 C 0.087706 8 C -0.414659 9 C -0.095680 10 H 0.164195 11 H 0.148924 12 H 0.178923 13 H 0.149671 14 C -0.311786 15 H 0.160702 16 H 0.156917 17 C -0.360114 18 H 0.162771 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 -0.085979 5 C 0.305485 6 C -0.047123 7 C 0.087706 8 C -0.235736 9 C 0.053991 14 C 0.005833 17 C -0.036530 APT charges: 1 1 S 1.409616 2 O -0.772970 3 O -0.714674 4 C -0.365460 5 C 0.368577 6 C -0.046814 7 C 0.177798 8 C -0.547229 9 C -0.051667 10 H 0.202666 11 H 0.104675 12 H 0.170822 13 H 0.173206 14 C -0.393365 15 H 0.170109 16 H 0.202104 17 C -0.468797 18 H 0.175469 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 -0.162794 5 C 0.473252 6 C -0.046814 7 C 0.177798 8 C -0.376407 9 C 0.121540 14 C -0.021153 17 C -0.087387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268340864D+02 E-N=-6.337255074548D+02 KE=-3.453672804839D+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 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172921 47 V 0.204274 -0.195069 48 V 0.206949 -0.169116 49 V 0.209804 -0.164203 50 V 0.211839 -0.215105 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=-3.453672804839D+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 --- -1.5155 -0.7590 -0.0916 0.1476 0.2634 0.7320 Low frequencies --- 55.6703 111.0946 177.5278 Diagonal vibrational polarizability: 31.2514043 11.5906427 24.4037340 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.6703 111.0946 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 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 -0.02 -0.03 -0.08 0.04 -0.09 -0.01 -0.16 -0.04 0.08 5 6 -0.01 0.02 -0.06 -0.02 -0.03 0.00 0.08 -0.08 0.13 6 6 0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 -0.07 0.08 7 6 -0.01 0.01 -0.06 -0.10 -0.01 0.00 0.03 -0.05 0.03 8 6 0.04 -0.02 0.00 -0.02 -0.11 0.09 0.01 -0.01 0.02 9 6 0.03 -0.04 -0.04 0.02 -0.13 0.02 -0.16 0.00 0.04 10 1 -0.04 -0.04 -0.11 0.07 -0.09 -0.04 -0.31 -0.06 0.10 11 1 -0.04 0.03 -0.10 -0.03 0.01 -0.04 0.11 -0.14 0.21 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 6 0.19 -0.16 0.23 -0.09 0.06 -0.02 -0.11 0.06 -0.18 15 1 0.26 -0.23 0.33 -0.12 0.09 -0.02 -0.21 0.15 -0.36 16 1 0.24 -0.21 0.30 -0.07 0.08 -0.04 -0.16 0.08 -0.23 17 6 -0.11 0.10 -0.23 -0.27 0.12 -0.18 -0.05 0.03 -0.13 18 1 -0.16 0.14 -0.30 -0.37 0.24 -0.31 -0.07 0.03 -0.17 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 -- 226.3986 293.3062 302.7520 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 -0.22 -0.06 -0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 5 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 6 6 0.04 0.00 0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 7 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 8 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 9 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 10 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 0.01 -0.05 0.01 11 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 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 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 15 1 -0.05 0.10 -0.03 0.04 -0.14 -0.26 -0.10 0.35 0.25 16 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 0.27 0.37 0.03 17 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 18 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 19 1 0.02 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 363.7085 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 -0.02 0.03 -0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 5 6 0.09 0.06 -0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 6 6 0.09 0.08 -0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 7 6 0.07 0.05 -0.05 0.11 0.13 0.11 -0.05 0.08 0.13 8 6 0.04 0.04 -0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 9 6 -0.23 0.00 -0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 10 1 -0.13 0.01 -0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 11 1 0.09 0.07 -0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 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 6 0.09 -0.10 -0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 15 1 0.20 -0.18 -0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 16 1 -0.02 -0.21 -0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 17 6 -0.05 0.08 0.09 0.02 0.19 0.07 0.14 0.05 -0.08 18 1 -0.06 0.24 0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 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 512.2415 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 0.03 0.03 0.04 0.11 0.17 0.02 0.09 -0.08 -0.03 5 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 -0.01 -0.16 -0.05 6 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 -0.08 -0.11 0.12 7 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 -0.02 0.09 -0.05 8 6 -0.02 0.00 0.08 -0.01 0.05 0.05 -0.04 0.10 -0.14 9 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 0.05 -0.21 10 1 0.11 0.04 0.07 0.44 0.24 0.13 0.24 -0.01 0.19 11 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 0.02 -0.10 -0.08 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 6 -0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 0.07 15 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 -0.31 0.14 -0.04 16 1 0.23 -0.23 0.39 -0.19 0.27 -0.36 -0.02 -0.01 0.14 17 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 0.01 0.05 0.03 18 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 0.28 -0.13 0.45 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 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1198 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 0.07 -0.08 0.11 0.00 -0.03 0.07 -0.02 -0.06 0.02 5 6 -0.10 -0.04 0.06 -0.06 0.06 0.05 0.02 -0.03 0.03 6 6 -0.05 -0.03 -0.02 -0.01 0.07 -0.07 -0.05 0.03 -0.04 7 6 0.15 0.05 0.00 0.00 0.05 -0.06 -0.03 0.03 -0.05 8 6 0.14 -0.06 -0.07 0.04 -0.10 -0.02 -0.02 0.00 -0.04 9 6 -0.06 -0.06 0.00 -0.04 -0.09 0.10 0.02 0.00 -0.02 10 1 0.32 -0.02 0.19 0.08 -0.04 -0.01 -0.11 -0.07 0.03 11 1 -0.13 -0.06 0.07 -0.01 0.02 0.12 0.05 -0.04 0.05 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 6 -0.03 0.02 0.04 0.04 0.01 -0.01 -0.01 0.00 0.01 15 1 -0.14 0.11 0.10 0.09 -0.03 0.05 0.34 -0.32 0.54 16 1 0.12 0.08 0.07 0.03 0.01 -0.01 -0.34 0.29 -0.47 17 6 0.06 0.12 0.03 0.03 0.03 0.00 0.01 0.00 0.00 18 1 -0.21 0.48 -0.25 0.38 -0.27 0.52 -0.02 0.02 -0.04 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 -- 630.4326 698.0356 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 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 0.04 0.00 -0.02 -0.06 -0.05 0.03 -0.03 -0.05 0.02 5 6 -0.07 0.00 0.00 -0.09 0.11 0.04 0.04 -0.02 0.01 6 6 -0.09 -0.06 -0.04 0.10 0.03 0.09 -0.21 0.17 -0.27 7 6 0.00 0.02 -0.07 -0.03 0.02 0.01 0.18 -0.17 0.28 8 6 0.07 0.04 0.06 -0.15 -0.10 -0.28 -0.05 -0.01 -0.15 9 6 -0.02 0.02 -0.05 -0.04 -0.03 0.00 0.01 0.04 -0.06 10 1 0.07 0.02 0.01 0.27 0.01 0.04 -0.13 -0.05 0.06 11 1 -0.47 0.05 -0.25 -0.09 0.15 -0.01 0.08 -0.05 0.06 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 6 -0.06 -0.01 0.04 0.05 0.03 -0.03 -0.02 -0.01 0.04 15 1 -0.12 0.03 0.22 0.07 0.02 -0.18 -0.02 -0.01 0.02 16 1 0.05 0.09 -0.01 -0.04 -0.03 -0.02 0.20 -0.22 0.37 17 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.02 18 1 0.16 -0.04 0.33 -0.14 0.01 -0.32 -0.03 -0.02 -0.07 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 0.09 0.10 0.00 -0.09 0.20 -0.12 0.07 0.03 0.03 5 6 0.05 0.10 0.00 0.08 -0.07 -0.16 0.01 -0.11 -0.05 6 6 -0.06 0.00 0.09 -0.05 -0.08 0.00 0.03 -0.06 -0.05 7 6 0.02 -0.06 -0.05 0.06 0.08 -0.05 -0.02 0.07 0.07 8 6 0.07 -0.08 -0.14 -0.03 -0.14 -0.06 -0.09 -0.04 -0.03 9 6 0.07 0.01 0.07 -0.13 -0.09 0.18 0.05 0.00 0.06 10 1 -0.51 -0.06 -0.33 0.35 0.25 -0.12 -0.51 -0.08 -0.08 11 1 0.12 0.14 -0.01 0.05 -0.12 -0.12 -0.19 -0.18 -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 6 -0.12 0.00 0.08 -0.07 -0.05 0.02 0.05 -0.03 -0.06 15 1 -0.12 0.00 0.01 -0.22 0.07 0.18 -0.06 0.06 0.07 16 1 -0.20 -0.07 0.10 0.09 0.09 -0.03 0.24 0.10 -0.09 17 6 -0.02 -0.08 -0.04 0.08 0.10 0.00 0.00 0.09 0.05 18 1 -0.04 0.03 0.01 0.08 0.24 0.14 0.02 -0.13 -0.12 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 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 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 -0.05 0.02 0.00 -0.06 0.01 -0.03 -0.12 -0.04 -0.05 5 6 0.02 -0.15 -0.09 0.00 0.05 0.01 -0.02 0.02 0.00 6 6 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 7 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 0.01 8 6 0.08 -0.05 -0.03 0.12 -0.02 -0.05 -0.06 0.02 0.01 9 6 0.01 0.02 0.04 0.03 0.03 -0.01 0.14 0.02 0.05 10 1 0.13 0.10 0.26 0.30 0.08 0.03 0.53 0.09 0.12 11 1 -0.11 -0.15 -0.11 0.09 0.07 0.03 0.05 0.03 0.01 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 6 0.03 0.12 0.05 -0.02 -0.06 -0.02 0.01 -0.01 -0.01 15 1 0.41 -0.20 -0.38 -0.21 0.09 0.19 -0.02 0.01 0.03 16 1 -0.47 -0.26 0.15 0.21 0.13 -0.07 0.06 0.02 -0.01 17 6 -0.03 0.00 0.02 -0.11 0.00 0.08 0.04 -0.01 -0.03 18 1 -0.01 -0.18 -0.08 -0.05 -0.52 -0.26 0.01 0.19 0.09 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 1035.9537 1042.0023 Red. masses -- 1.3837 3.1412 1.4158 Frc consts -- 0.8642 1.9862 0.9057 IR Inten -- 15.1394 66.3662 132.8070 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 0.00 0.05 0.00 0.01 0.01 0.02 -0.01 5 6 -0.03 0.01 -0.01 -0.29 0.08 -0.07 -0.06 0.01 0.01 6 6 -0.01 0.01 -0.02 0.03 -0.06 0.01 -0.02 0.01 -0.04 7 6 0.03 -0.03 0.04 0.02 0.00 -0.02 0.00 0.01 -0.01 8 6 0.01 0.01 0.01 -0.04 0.06 -0.01 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 0.00 -0.01 10 1 -0.01 -0.01 -0.04 -0.08 -0.11 -0.44 -0.01 -0.01 -0.12 11 1 -0.03 -0.01 0.00 -0.45 -0.13 0.01 -0.10 -0.11 0.11 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 6 0.03 -0.02 0.04 -0.02 0.10 -0.04 0.08 -0.05 0.12 15 1 -0.08 0.08 -0.15 0.32 -0.20 0.06 -0.28 0.27 -0.52 16 1 -0.10 0.07 -0.13 0.01 -0.26 0.33 -0.37 0.26 -0.45 17 6 -0.09 0.07 -0.12 -0.01 0.02 0.03 0.02 -0.02 0.04 18 1 0.34 -0.30 0.49 -0.03 -0.05 -0.08 -0.10 0.07 -0.16 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 -- 1060.8692 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5108 138.7832 118.8277 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 -0.01 0.12 -0.10 0.01 0.03 -0.08 -0.01 0.04 0.01 5 6 -0.01 -0.02 0.15 0.01 -0.01 0.12 -0.03 0.02 -0.02 6 6 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 7 6 0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.03 8 6 -0.01 -0.09 -0.03 0.02 0.06 0.02 -0.06 -0.06 -0.04 9 6 0.03 0.04 -0.09 -0.01 -0.04 -0.01 0.03 0.04 -0.03 10 1 0.00 0.13 -0.01 0.14 -0.02 -0.32 -0.11 0.06 0.20 11 1 -0.02 -0.44 0.60 -0.10 -0.26 0.33 -0.11 -0.02 -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 6 -0.01 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 15 1 0.10 -0.07 0.06 0.11 -0.07 -0.01 -0.02 0.01 0.03 16 1 -0.01 -0.08 0.10 -0.10 -0.08 0.08 0.05 0.01 0.01 17 6 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.03 18 1 0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 0.06 0.09 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 -- 1118.4908 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3552 3.5693 6.1180 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 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 6 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 7 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 8 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 9 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 10 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 11 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 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 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 15 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 16 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 17 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 18 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 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 -- 1198.6419 1225.2983 1258.0410 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4608 13.9249 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 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 6 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 7 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 8 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 9 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 10 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 11 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 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 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 16 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 17 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 18 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 19 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3356 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4337 0.2459 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 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 5 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 7 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 8 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 -0.03 -0.03 0.02 9 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 10 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 0.01 0.00 0.00 11 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 -0.06 -0.04 0.02 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 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 15 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 16 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 17 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.05 0.01 18 1 0.00 0.15 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 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 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 5 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 6 6 0.01 -0.09 -0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 7 6 -0.07 0.06 0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 8 6 0.01 -0.02 -0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 9 6 0.00 0.01 -0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 11 1 0.13 0.10 -0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 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 6 0.06 0.02 -0.03 0.00 0.00 0.00 0.21 0.03 -0.13 15 1 -0.21 0.20 0.27 0.00 0.00 0.00 0.08 0.11 0.01 16 1 -0.42 -0.33 0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 17 6 0.05 0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 18 1 0.05 -0.32 -0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 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 2705.5046 2720.2203 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 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 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 11 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 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 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 17 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 18 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 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 75.9151 100.4167 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 -0.01 0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.06 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 -0.45 0.09 11 1 0.03 -0.07 -0.06 0.01 -0.02 -0.01 0.00 -0.01 -0.01 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 6 0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.47 -0.54 -0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 16 1 0.25 -0.43 -0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.06 -0.02 -0.05 0.00 0.00 0.00 18 1 0.11 0.04 -0.05 -0.60 -0.25 0.27 0.02 0.01 -0.01 19 1 0.03 -0.07 -0.06 -0.20 0.45 0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4838 124.1996 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 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 11 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -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 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 15 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 16 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 17 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 18 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 1329.692561611.196501862.17642 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841794 -105.554631 Total V=0 0.104883D+17 16.020703 36.889032 Vib (Bot) 0.235172D-59 -59.628615 -137.299959 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 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 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143704 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240976D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 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 -0.000001293 -0.000027986 -0.000014414 2 8 -0.000019431 0.000001669 0.000000463 3 8 -0.000002789 0.000025760 -0.000002041 4 6 -0.000001564 0.000006403 -0.000008073 5 6 0.000015788 -0.000003799 0.000016831 6 6 0.000002502 0.000003418 0.000001025 7 6 0.000008703 0.000005712 -0.000013560 8 6 0.000001931 -0.000008592 0.000015855 9 6 -0.000003637 0.000006915 0.000001631 10 1 -0.000000980 -0.000003443 0.000001094 11 1 0.000000793 -0.000001392 -0.000002757 12 1 0.000002389 -0.000000547 0.000000812 13 1 0.000000859 -0.000000528 -0.000000485 14 6 0.000002595 -0.000000403 0.000005106 15 1 -0.000003279 0.000001197 -0.000002029 16 1 -0.000000912 0.000000001 -0.000000065 17 6 -0.000003908 -0.000002390 -0.000001068 18 1 0.000000727 -0.000000682 0.000000267 19 1 0.000001506 -0.000001312 0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027986 RMS 0.000007858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024781 RMS 0.000003968 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= 65.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014794 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 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R6 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R7 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R8 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R11 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R12 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R13 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R14 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R15 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 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 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A6 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A7 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A8 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A9 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A10 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A11 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A12 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A13 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A14 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A17 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A18 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A19 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A20 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A21 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A22 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A23 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A24 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A25 1.98932 0.00000 0.00000 0.00002 0.00002 1.98935 A26 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A27 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A28 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 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 1.88207 -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 0.00009 0.00009 -0.93807 D5 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D6 -0.92308 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D7 -2.94217 0.00000 0.00000 -0.00008 -0.00008 -2.94225 D8 1.19477 0.00000 0.00000 -0.00012 -0.00012 1.19465 D9 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D10 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D11 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D12 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D13 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D14 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D15 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D16 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D17 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D18 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D19 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D20 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D21 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D22 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D23 -1.99867 0.00000 0.00000 0.00015 0.00015 -1.99852 D24 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D25 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D26 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D27 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D28 0.00240 0.00000 0.00000 -0.00014 -0.00014 0.00227 D29 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D30 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D31 0.01075 0.00000 0.00000 -0.00030 -0.00030 0.01046 D32 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D33 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D34 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D35 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D36 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D37 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D38 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D39 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D40 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D41 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D42 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D43 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D44 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D45 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D46 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D47 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D48 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D49 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D50 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D51 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.515351D-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(1,8) 1.8791 -DE/DX = 0.0 ! ! R4 R(2,5) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3426 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0795 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R9 R(5,11) 1.1084 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4844 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3333 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5099 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3353 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4929 -DE/DX = 0.0 ! ! R15 R(8,12) 1.1045 -DE/DX = 0.0 ! ! R16 R(9,13) 1.083 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2816 -DE/DX = 0.0 ! ! A2 A(2,1,8) 96.9288 -DE/DX = 0.0 ! ! A3 A(3,1,8) 107.0713 -DE/DX = 0.0 ! ! A4 A(1,2,5) 116.5649 -DE/DX = 0.0 ! ! A5 A(5,4,9) 114.9744 -DE/DX = 0.0 ! ! A6 A(5,4,10) 119.0238 -DE/DX = 0.0 ! ! A7 A(9,4,10) 125.9837 -DE/DX = 0.0 ! ! A8 A(2,5,4) 106.7967 -DE/DX = 0.0 ! ! A9 A(2,5,6) 108.3676 -DE/DX = 0.0 ! ! A10 A(2,5,11) 103.3239 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A12 A(4,5,11) 114.714 -DE/DX = 0.0 ! ! A13 A(6,5,11) 114.3285 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.3607 -DE/DX = 0.0 ! ! A15 A(5,6,14) 122.0535 -DE/DX = 0.0 ! ! A16 A(7,6,14) 125.5855 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.3586 -DE/DX = 0.0 ! ! A18 A(6,7,17) 125.0336 -DE/DX = 0.0 ! ! A19 A(8,7,17) 122.6044 -DE/DX = 0.0 ! ! A20 A(1,8,7) 104.0188 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.8221 -DE/DX = 0.0 ! ! A22 A(1,8,12) 110.0632 -DE/DX = 0.0 ! ! A23 A(7,8,9) 110.1547 -DE/DX = 0.0 ! ! A24 A(7,8,12) 113.0138 -DE/DX = 0.0 ! ! A25 A(9,8,12) 113.9799 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1033 -DE/DX = 0.0 ! ! A27 A(4,9,13) 125.2231 -DE/DX = 0.0 ! ! A28 A(8,9,13) 118.6726 -DE/DX = 0.0 ! ! A29 A(6,14,15) 123.3897 -DE/DX = 0.0 ! ! A30 A(6,14,16) 123.5601 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A32 A(7,17,18) 123.4198 -DE/DX = 0.0 ! ! A33 A(7,17,19) 123.6087 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9636 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 107.8349 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) -3.5541 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) 61.9326 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -53.7526 -DE/DX = 0.0 ! ! D5 D(2,1,8,12) -176.7235 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -52.8889 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -168.5741 -DE/DX = 0.0 ! ! D8 D(3,1,8,12) 68.4551 -DE/DX = 0.0 ! ! D9 D(1,2,5,4) 59.7407 -DE/DX = 0.0 ! ! D10 D(1,2,5,6) -57.2579 -DE/DX = 0.0 ! ! D11 D(1,2,5,11) -178.9075 -DE/DX = 0.0 ! ! D12 D(9,4,5,2) -63.5596 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 53.1872 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) -177.3835 -DE/DX = 0.0 ! ! D15 D(10,4,5,2) 114.9857 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -128.2675 -DE/DX = 0.0 ! ! D17 D(10,4,5,11) 1.1618 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -2.0802 -DE/DX = 0.0 ! ! D19 D(5,4,9,13) 178.3099 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) 179.4918 -DE/DX = 0.0 ! ! D21 D(10,4,9,13) -0.118 -DE/DX = 0.0 ! ! D22 D(2,5,6,7) 65.3136 -DE/DX = 0.0 ! ! D23 D(2,5,6,14) -114.5156 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -50.4235 -DE/DX = 0.0 ! ! D25 D(4,5,6,14) 129.7474 -DE/DX = 0.0 ! ! D26 D(11,5,6,7) 179.9341 -DE/DX = 0.0 ! ! D27 D(11,5,6,14) 0.1049 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 0.1378 -DE/DX = 0.0 ! ! D29 D(5,6,7,17) -179.2057 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) 179.9597 -DE/DX = 0.0 ! ! D31 D(14,6,7,17) 0.6162 -DE/DX = 0.0 ! ! D32 D(5,6,14,15) 179.7087 -DE/DX = 0.0 ! ! D33 D(5,6,14,16) 0.4674 -DE/DX = 0.0 ! ! D34 D(7,6,14,15) -0.0969 -DE/DX = 0.0 ! ! D35 D(7,6,14,16) -179.3383 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) -61.8645 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 50.0059 -DE/DX = 0.0 ! ! D38 D(6,7,8,12) 178.7808 -DE/DX = 0.0 ! ! D39 D(17,7,8,1) 117.4974 -DE/DX = 0.0 ! ! D40 D(17,7,8,9) -130.6322 -DE/DX = 0.0 ! ! D41 D(17,7,8,12) -1.8573 -DE/DX = 0.0 ! ! D42 D(6,7,17,18) 0.5217 -DE/DX = 0.0 ! ! D43 D(6,7,17,19) 179.431 -DE/DX = 0.0 ! ! D44 D(8,7,17,18) -178.7576 -DE/DX = 0.0 ! ! D45 D(8,7,17,19) 0.1517 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) 60.6176 -DE/DX = 0.0 ! ! D47 D(1,8,9,13) -119.7456 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -50.7314 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 128.9053 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) -178.9784 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:35:26 2018.