Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12272. 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=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alter native shit\Endo_Product_Min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,11=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=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.45357 -0.12495 -0.43289 O -1.14162 -1.45984 -1.26646 O -0.54712 1.11054 -1.22317 C -1.51132 -1.28708 1.66902 C -1.96552 -2.22967 0.82408 C -1.41427 0.10512 1.06147 H -1.07574 0.8151 1.78689 C -2.38339 -1.76101 -0.59215 H -2.94833 -2.5284 -1.07883 C -2.76416 0.50716 0.50229 H -3.35057 1.36847 0.74552 C -3.24879 -0.4945 -0.51032 H -4.0846 -0.28349 -1.14421 C -1.13822 -1.56094 2.94274 H -1.14197 -2.56949 3.30011 H -0.83887 -0.7659 3.59327 C -2.01693 -3.53548 1.18295 H -2.36672 -4.27136 0.48939 H -1.70668 -3.83161 2.16323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7176 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4696 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7914 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4448 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3449 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5221 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5492 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.5154 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.5361 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.5045 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5246 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 106.8478 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 107.847 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 106.2483 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 114.3194 calculate D2E/DX2 analytically ! ! A6 A(5,4,14) 122.8087 calculate D2E/DX2 analytically ! ! A7 A(6,4,14) 122.8498 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 116.9631 calculate D2E/DX2 analytically ! ! A9 A(4,5,17) 121.4509 calculate D2E/DX2 analytically ! ! A10 A(8,5,17) 121.557 calculate D2E/DX2 analytically ! ! A11 A(1,6,4) 104.4594 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 118.7574 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 101.7694 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 110.8833 calculate D2E/DX2 analytically ! ! A15 A(4,6,10) 109.4595 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 110.8523 calculate D2E/DX2 analytically ! ! A17 A(2,8,5) 104.9456 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 113.017 calculate D2E/DX2 analytically ! ! A19 A(2,8,12) 109.7062 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 109.9538 calculate D2E/DX2 analytically ! ! A21 A(5,8,12) 110.6519 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 108.5473 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 128.1597 calculate D2E/DX2 analytically ! ! A24 A(6,10,12) 111.0177 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 120.8226 calculate D2E/DX2 analytically ! ! A26 A(8,12,10) 113.7842 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 124.8269 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 121.2683 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(5,17,18) 120.2269 calculate D2E/DX2 analytically ! ! A33 A(5,17,19) 119.8865 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -107.5202 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 10.1036 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 48.4204 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) 172.575 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,10) -65.4804 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,4) 168.436 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -67.4093 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 54.5353 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) -65.2213 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) 174.9663 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,12) 53.6835 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,8) -2.9516 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,17) 175.1217 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,8) 178.7118 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,17) -3.2148 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,1) -52.6098 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 178.3287 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,10) 55.7218 calculate D2E/DX2 analytically ! ! D19 D(14,4,6,1) 125.726 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,7) -3.3355 calculate D2E/DX2 analytically ! ! D21 D(14,4,6,10) -125.9424 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,15) 3.6448 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,16) -176.3552 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,15) -174.5508 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,16) 5.4492 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,2) 72.4213 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) -165.7453 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) -45.8457 calculate D2E/DX2 analytically ! ! D29 D(17,5,8,2) -105.6499 calculate D2E/DX2 analytically ! ! D30 D(17,5,8,9) 16.1836 calculate D2E/DX2 analytically ! ! D31 D(17,5,8,12) 136.0832 calculate D2E/DX2 analytically ! ! D32 D(4,5,17,18) -178.9875 calculate D2E/DX2 analytically ! ! D33 D(4,5,17,19) 1.0125 calculate D2E/DX2 analytically ! ! D34 D(8,5,17,18) -1.0028 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) 178.9972 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -126.7811 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 53.2031 calculate D2E/DX2 analytically ! ! D38 D(4,6,10,11) 123.0905 calculate D2E/DX2 analytically ! ! D39 D(4,6,10,12) -56.9253 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,11) 0.4651 calculate D2E/DX2 analytically ! ! D41 D(7,6,10,12) -179.5507 calculate D2E/DX2 analytically ! ! D42 D(2,8,12,10) -73.9971 calculate D2E/DX2 analytically ! ! D43 D(2,8,12,13) 102.0389 calculate D2E/DX2 analytically ! ! D44 D(5,8,12,10) 41.3282 calculate D2E/DX2 analytically ! ! D45 D(5,8,12,13) -142.6358 calculate D2E/DX2 analytically ! ! D46 D(9,8,12,10) 162.0678 calculate D2E/DX2 analytically ! ! D47 D(9,8,12,13) -21.8963 calculate D2E/DX2 analytically ! ! D48 D(6,10,12,8) 8.1555 calculate D2E/DX2 analytically ! ! D49 D(6,10,12,13) -168.0377 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,8) -171.8589 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) 11.9478 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.453569 -0.124951 -0.432894 2 8 0 -1.141620 -1.459835 -1.266465 3 8 0 -0.547117 1.110542 -1.223166 4 6 0 -1.511323 -1.287080 1.669020 5 6 0 -1.965522 -2.229669 0.824078 6 6 0 -1.414271 0.105124 1.061472 7 1 0 -1.075738 0.815096 1.786892 8 6 0 -2.383388 -1.761012 -0.592147 9 1 0 -2.948326 -2.528400 -1.078831 10 6 0 -2.764163 0.507157 0.502294 11 1 0 -3.350572 1.368473 0.745523 12 6 0 -3.248794 -0.494502 -0.510325 13 1 0 -4.084599 -0.283495 -1.144207 14 6 0 -1.138225 -1.560945 2.942740 15 1 0 -1.141970 -2.569494 3.300112 16 1 0 -0.838871 -0.765897 3.593268 17 6 0 -2.016935 -3.535476 1.182952 18 1 0 -2.366721 -4.271357 0.489389 19 1 0 -1.706676 -3.831614 2.163228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.717605 0.000000 3 O 1.469600 2.638588 0.000000 4 C 2.624391 2.963713 3.878534 0.000000 5 C 2.880245 2.375253 4.166544 1.344877 0.000000 6 C 1.791372 2.818284 2.642422 1.522092 2.410703 7 H 2.489626 3.808234 3.070372 2.150064 3.315014 8 C 2.535006 1.444784 3.466396 2.469409 1.549175 9 H 3.523863 2.107421 4.362170 3.340140 2.162454 10 C 2.571572 3.103259 2.873427 2.479949 2.869074 11 H 3.465777 4.114230 3.435349 3.359709 3.856314 12 C 2.820611 2.437991 3.222324 2.897677 2.537365 13 H 3.703441 3.171727 3.803071 3.942484 3.486005 14 C 3.731720 4.210420 4.984077 1.355200 2.370726 15 H 4.514977 4.699464 5.861447 2.107479 2.631437 16 H 4.095027 4.918354 5.177275 2.103938 3.328720 17 C 4.084942 3.327777 5.434634 2.355247 1.355200 18 H 4.658694 3.533914 5.933687 3.321015 2.107479 19 H 4.695687 4.208018 6.102225 2.599434 2.103938 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 2.675090 3.742474 0.000000 9 H 3.724201 4.785178 1.070000 0.000000 10 C 1.515427 2.143782 2.547034 3.427605 0.000000 11 H 2.333481 2.562332 3.538147 4.321538 1.070000 12 C 2.489091 3.422635 1.536122 2.133125 1.504522 13 H 3.485211 4.341831 2.319902 2.516941 2.253807 14 C 2.528073 2.643002 3.753116 4.515027 3.588384 15 H 3.498462 3.708055 4.164665 4.737062 4.463751 16 H 2.738567 2.412185 4.570939 5.420768 3.857659 17 C 3.692144 4.492001 2.536530 2.645251 4.167077 18 H 4.515310 5.405752 2.733464 2.415673 4.795031 19 H 4.098448 4.704426 3.512467 3.708236 4.764653 11 12 13 14 15 11 H 0.000000 12 C 2.249042 0.000000 13 H 2.615124 1.070000 0.000000 14 C 4.278286 4.185147 5.197705 0.000000 15 H 5.187622 4.823249 5.799727 1.070000 0.000000 16 H 4.355895 4.766640 5.762910 1.070000 1.852234 17 C 5.100848 3.692179 4.501809 2.787070 2.486172 18 H 5.730728 4.005261 4.639266 3.856743 3.506639 19 H 5.634996 4.545584 5.402110 2.467127 1.790068 16 17 18 19 16 H 0.000000 17 C 3.855908 0.000000 18 H 4.925102 1.070000 0.000000 19 H 3.492380 1.070000 1.852234 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 -1.233995 0.312605 -0.838979 2 8 0 -0.666859 -1.308327 -0.872165 3 8 0 -2.642773 0.382607 -0.426462 4 6 0 1.181261 0.814201 0.056770 5 6 0 1.409323 -0.507553 -0.041470 6 6 0 -0.258718 1.178861 0.388804 7 1 0 -0.371979 2.238756 0.482047 8 6 0 0.217890 -1.450334 0.261173 9 1 0 0.569607 -2.452050 0.394434 10 6 0 -0.675540 0.477403 1.665807 11 1 0 -1.047211 0.914351 2.569045 12 6 0 -0.507436 -1.012610 1.542568 13 1 0 -0.924598 -1.680388 2.267101 14 6 0 2.144352 1.743395 -0.156819 15 1 0 3.121693 1.443437 -0.472622 16 1 0 1.926675 2.780560 -0.009150 17 6 0 2.615603 -0.990248 -0.426776 18 1 0 2.770730 -2.045350 -0.513932 19 1 0 3.415643 -0.313938 -0.644587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7108781 0.9950003 0.8886403 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 352.6426258006 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) = 0.319894997773E-01 A.U. after 19 cycles NFock= 18 Conv=0.69D-08 -V/T= 1.0009 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 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= 57 RMS=1.26D-02 Max=1.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.04D-03 Max=8.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.69D-04 Max=2.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=3.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.05D-07 Max=8.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.61D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.32D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.21D-08 Max=8.45D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.18359 -1.11836 -1.06293 -1.01049 -0.97781 Alpha occ. eigenvalues -- -0.89596 -0.86324 -0.81149 -0.79374 -0.71092 Alpha occ. eigenvalues -- -0.64917 -0.63941 -0.61600 -0.60717 -0.56643 Alpha occ. eigenvalues -- -0.55523 -0.53666 -0.52272 -0.51384 -0.49708 Alpha occ. eigenvalues -- -0.48337 -0.46928 -0.46138 -0.44619 -0.41244 Alpha occ. eigenvalues -- -0.39983 -0.36320 -0.35828 -0.31609 Alpha virt. eigenvalues -- -0.02500 -0.01583 0.00194 0.03443 0.04425 Alpha virt. eigenvalues -- 0.05268 0.10010 0.11238 0.11705 0.12240 Alpha virt. eigenvalues -- 0.13014 0.14960 0.16109 0.17995 0.18887 Alpha virt. eigenvalues -- 0.19639 0.19986 0.20154 0.20443 0.20685 Alpha virt. eigenvalues -- 0.21108 0.21254 0.21696 0.21992 0.22642 Alpha virt. eigenvalues -- 0.22909 0.23160 0.26485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.800423 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.532406 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.662203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.928567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.098745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.434299 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.809884 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.857335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857399 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.069762 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843812 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.276972 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832576 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.355725 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835384 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840660 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.276869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843979 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 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 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 0.843000 Mulliken charges: 1 1 S 1.199577 2 O -0.532406 3 O -0.662203 4 C 0.071433 5 C -0.098745 6 C -0.434299 7 H 0.190116 8 C 0.142665 9 H 0.142601 10 C -0.069762 11 H 0.156188 12 C -0.276972 13 H 0.167424 14 C -0.355725 15 H 0.164616 16 H 0.159340 17 C -0.276869 18 H 0.156021 19 H 0.157000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.199577 2 O -0.532406 3 O -0.662203 4 C 0.071433 5 C -0.098745 6 C -0.244183 8 C 0.285266 10 C 0.086426 12 C -0.109549 14 C -0.031768 17 C 0.036152 APT charges: 1 1 S 1.199577 2 O -0.532406 3 O -0.662203 4 C 0.071433 5 C -0.098745 6 C -0.434299 7 H 0.190116 8 C 0.142665 9 H 0.142601 10 C -0.069762 11 H 0.156188 12 C -0.276972 13 H 0.167424 14 C -0.355725 15 H 0.164616 16 H 0.159340 17 C -0.276869 18 H 0.156021 19 H 0.157000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.199577 2 O -0.532406 3 O -0.662203 4 C 0.071433 5 C -0.098745 6 C -0.244183 8 C 0.285266 10 C 0.086426 12 C -0.109549 14 C -0.031768 17 C 0.036152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0294 Y= 0.9250 Z= 0.9232 Tot= 4.2361 N-N= 3.526426258006D+02 E-N=-6.330341303025D+02 KE=-3.450254111477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.938 -8.509 100.763 -7.555 5.273 41.128 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.058200577 0.014262682 -0.030958153 2 8 -0.020959682 0.008646008 0.015269671 3 8 -0.004153211 -0.008227514 0.004102844 4 6 0.045271685 0.085268389 0.080701867 5 6 -0.043974897 -0.096820075 -0.076310997 6 6 -0.057236817 -0.004337313 0.008264031 7 1 0.013419343 0.014983613 0.007122130 8 6 -0.017248154 0.021596801 0.012306028 9 1 -0.000254282 -0.014626986 -0.017972850 10 6 -0.034511622 -0.102313555 -0.086932572 11 1 0.007659477 0.001076848 0.000509930 12 6 0.055992134 0.075051735 0.091709662 13 1 0.001132349 -0.005609800 0.002908159 14 6 -0.001446548 0.019880846 -0.014587854 15 1 0.000864112 -0.002481401 0.009950282 16 1 0.003834466 -0.001787086 0.008170401 17 6 -0.006111099 0.014683229 -0.019565643 18 1 -0.000747946 -0.008756735 0.001386350 19 1 0.000270114 -0.010489685 0.003926714 ------------------------------------------------------------------- Cartesian Forces: Max 0.102313555 RMS 0.037875764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119705912 RMS 0.019686621 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00021 0.00788 0.00932 0.01166 0.01343 Eigenvalues --- 0.01681 0.01754 0.01879 0.02300 0.03276 Eigenvalues --- 0.03804 0.04182 0.04560 0.04974 0.05206 Eigenvalues --- 0.05353 0.05681 0.07767 0.07956 0.08594 Eigenvalues --- 0.08707 0.08780 0.09203 0.10062 0.10581 Eigenvalues --- 0.11819 0.12484 0.14069 0.15648 0.16070 Eigenvalues --- 0.17114 0.22169 0.23279 0.24841 0.25584 Eigenvalues --- 0.26584 0.27179 0.27625 0.27735 0.28255 Eigenvalues --- 0.28281 0.28351 0.28965 0.31104 0.32370 Eigenvalues --- 0.34220 0.43718 0.46795 0.60122 0.72087 Eigenvalues --- 0.86352 RFO step: Lambda=-9.54102815D-02 EMin= 2.09961936D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.03859013 RMS(Int)= 0.00175725 Iteration 2 RMS(Cart)= 0.00214466 RMS(Int)= 0.00034824 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00034823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24580 0.00443 0.00000 0.00059 0.00127 3.24707 R2 2.77714 -0.00886 0.00000 -0.01191 -0.01191 2.76523 R3 3.38520 0.03594 0.00000 0.06159 0.06187 3.44708 R4 2.73025 -0.00445 0.00000 -0.00982 -0.00977 2.72048 R5 2.54145 0.11971 0.00000 0.09644 0.09616 2.63761 R6 2.87634 -0.00765 0.00000 -0.01055 -0.01077 2.86556 R7 2.56096 0.00106 0.00000 -0.01477 -0.01477 2.54618 R8 2.92752 -0.01604 0.00000 -0.01455 -0.01455 2.91296 R9 2.56096 0.00087 0.00000 -0.01690 -0.01690 2.54405 R10 2.02201 0.01902 0.00000 0.02897 0.02897 2.05097 R11 2.86374 -0.00960 0.00000 -0.00763 -0.00758 2.85617 R12 2.02201 0.01880 0.00000 0.03107 0.03107 2.05308 R13 2.90285 -0.01358 0.00000 -0.01390 -0.01427 2.88858 R14 2.02201 -0.00321 0.00000 0.00964 0.00964 2.03165 R15 2.84313 -0.10942 0.00000 -0.21723 -0.21762 2.62551 R16 2.02201 -0.00371 0.00000 0.00925 0.00925 2.03126 R17 2.02201 0.00566 0.00000 0.00868 0.00868 2.03069 R18 2.02201 0.00471 0.00000 0.00769 0.00769 2.02969 R19 2.02201 0.00537 0.00000 0.00900 0.00900 2.03101 R20 2.02201 0.00658 0.00000 0.00976 0.00976 2.03177 A1 1.94647 -0.00770 0.00000 -0.01167 -0.01281 1.93366 A2 1.86485 -0.02475 0.00000 -0.06433 -0.06441 1.80044 A3 1.88228 0.00034 0.00000 -0.00441 -0.00546 1.87683 A4 1.85438 0.02124 0.00000 0.04924 0.04954 1.90392 A5 1.99525 -0.01728 0.00000 -0.01644 -0.01688 1.97837 A6 2.14342 0.03025 0.00000 0.01761 0.01781 2.16123 A7 2.14413 -0.01289 0.00000 -0.00095 -0.00075 2.14339 A8 2.04139 -0.02595 0.00000 -0.03588 -0.03609 2.00530 A9 2.11972 0.03585 0.00000 0.02935 0.02945 2.14917 A10 2.12157 -0.00980 0.00000 0.00665 0.00675 2.12832 A11 1.82316 0.01720 0.00000 0.01863 0.01804 1.84120 A12 2.07271 -0.01119 0.00000 -0.04037 -0.04004 2.03267 A13 1.77621 -0.00540 0.00000 0.00889 0.00929 1.78550 A14 1.93528 -0.00857 0.00000 0.00216 0.00228 1.93756 A15 1.91043 -0.00541 0.00000 -0.01039 -0.01019 1.90024 A16 1.93474 0.01359 0.00000 0.02146 0.02117 1.95590 A17 1.83165 0.00924 0.00000 0.00309 0.00318 1.83482 A18 1.97252 -0.00311 0.00000 -0.02081 -0.02038 1.95214 A19 1.91473 -0.01124 0.00000 -0.01214 -0.01283 1.90190 A20 1.91906 -0.00901 0.00000 0.00487 0.00452 1.92357 A21 1.93124 0.00084 0.00000 -0.00035 0.00016 1.93140 A22 1.89451 0.01283 0.00000 0.02430 0.02413 1.91864 A23 2.23681 -0.01654 0.00000 -0.06225 -0.06232 2.17448 A24 1.93762 0.02089 0.00000 0.03766 0.03777 1.97540 A25 2.10875 -0.00435 0.00000 0.02459 0.02450 2.13325 A26 1.98591 0.02216 0.00000 0.02832 0.02823 2.01414 A27 2.17864 -0.01447 0.00000 -0.04742 -0.04739 2.13125 A28 2.11653 -0.00803 0.00000 0.01859 0.01860 2.13513 A29 2.09836 0.00605 0.00000 0.01239 0.01239 2.11075 A30 2.09241 0.00484 0.00000 0.02093 0.02093 2.11334 A31 2.09241 -0.01090 0.00000 -0.03332 -0.03332 2.05909 A32 2.09836 0.00346 0.00000 0.01774 0.01774 2.11610 A33 2.09241 0.00744 0.00000 0.01470 0.01470 2.10712 A34 2.09241 -0.01089 0.00000 -0.03245 -0.03245 2.05997 D1 -1.87658 0.00973 0.00000 0.01965 0.01902 -1.85756 D2 0.17634 -0.00903 0.00000 -0.03090 -0.02999 0.14635 D3 0.84509 0.02311 0.00000 0.05296 0.05234 0.89743 D4 3.01200 0.01847 0.00000 0.04383 0.04298 3.05498 D5 -1.14285 0.02513 0.00000 0.05455 0.05354 -1.08930 D6 2.93976 0.00068 0.00000 0.00166 0.00212 2.94189 D7 -1.17651 -0.00397 0.00000 -0.00747 -0.00724 -1.18375 D8 0.95182 0.00270 0.00000 0.00326 0.00333 0.95515 D9 -1.13833 -0.01813 0.00000 -0.01372 -0.01355 -1.15188 D10 3.05374 -0.01136 0.00000 -0.01018 -0.00991 3.04383 D11 0.93695 -0.01765 0.00000 -0.01851 -0.01803 0.91892 D12 -0.05152 -0.00327 0.00000 -0.00676 -0.00681 -0.05833 D13 3.05645 -0.00041 0.00000 -0.00271 -0.00278 3.05367 D14 3.11911 -0.00607 0.00000 -0.01506 -0.01510 3.10401 D15 -0.05611 -0.00321 0.00000 -0.01102 -0.01108 -0.06719 D16 -0.91821 -0.00934 0.00000 -0.03561 -0.03560 -0.95382 D17 3.11242 -0.00193 0.00000 0.00033 0.00032 3.11275 D18 0.97253 -0.00967 0.00000 -0.02108 -0.02091 0.95162 D19 2.19433 -0.00574 0.00000 -0.02696 -0.02706 2.16728 D20 -0.05822 0.00168 0.00000 0.00898 0.00887 -0.04935 D21 -2.19811 -0.00606 0.00000 -0.01242 -0.01236 -2.21047 D22 0.06361 -0.00014 0.00000 -0.00558 -0.00556 0.05805 D23 -3.07798 0.00033 0.00000 -0.00298 -0.00296 -3.08094 D24 -3.04649 -0.00319 0.00000 -0.01438 -0.01440 -3.06088 D25 0.09511 -0.00273 0.00000 -0.01178 -0.01180 0.08331 D26 1.26399 0.00169 0.00000 0.00223 0.00186 1.26585 D27 -2.89280 -0.00141 0.00000 -0.01814 -0.01814 -2.91094 D28 -0.80016 0.00927 0.00000 0.01499 0.01513 -0.78502 D29 -1.84394 -0.00212 0.00000 -0.00229 -0.00260 -1.84653 D30 0.28246 -0.00522 0.00000 -0.02265 -0.02260 0.25986 D31 2.37510 0.00546 0.00000 0.01047 0.01068 2.38578 D32 -3.12392 -0.00140 0.00000 -0.00230 -0.00234 -3.12626 D33 0.01767 -0.00162 0.00000 -0.00328 -0.00333 0.01435 D34 -0.01750 0.00134 0.00000 0.00115 0.00119 -0.01631 D35 3.12409 0.00112 0.00000 0.00016 0.00020 3.12430 D36 -2.21275 0.00941 0.00000 0.02517 0.02452 -2.18822 D37 0.92857 0.00230 0.00000 0.01487 0.01416 0.94273 D38 2.14833 -0.00546 0.00000 0.00398 0.00381 2.15215 D39 -0.99353 -0.01257 0.00000 -0.00632 -0.00655 -1.00008 D40 0.00812 -0.00001 0.00000 -0.00593 -0.00616 0.00195 D41 -3.13375 -0.00712 0.00000 -0.01623 -0.01653 3.13291 D42 -1.29149 0.00874 0.00000 0.02364 0.02396 -1.26753 D43 1.78091 0.00296 0.00000 0.01644 0.01642 1.79734 D44 0.72131 0.01384 0.00000 0.02006 0.02042 0.74174 D45 -2.48946 0.00805 0.00000 0.01287 0.01288 -2.47658 D46 2.82862 0.01143 0.00000 0.04136 0.04193 2.87055 D47 -0.38216 0.00564 0.00000 0.03417 0.03439 -0.34777 D48 0.14234 0.00253 0.00000 -0.00356 -0.00375 0.13859 D49 -2.93281 0.00843 0.00000 0.00629 0.00673 -2.92608 D50 -2.99950 -0.00398 0.00000 -0.01300 -0.01385 -3.01335 D51 0.20853 0.00192 0.00000 -0.00315 -0.00337 0.20516 Item Value Threshold Converged? Maximum Force 0.119706 0.000450 NO RMS Force 0.019687 0.000300 NO Maximum Displacement 0.133369 0.001800 NO RMS Displacement 0.039602 0.001200 NO Predicted change in Energy=-4.571094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.405920 -0.114652 -0.444012 2 8 0 -1.159204 -1.434703 -1.245572 3 8 0 -0.523960 1.109905 -1.236325 4 6 0 -1.506403 -1.275792 1.687960 5 6 0 -1.976482 -2.260552 0.817654 6 6 0 -1.426038 0.098926 1.053031 7 1 0 -1.084472 0.839168 1.769488 8 6 0 -2.393834 -1.749769 -0.575565 9 1 0 -2.956217 -2.515185 -1.103031 10 6 0 -2.777448 0.450051 0.474424 11 1 0 -3.342606 1.327427 0.732602 12 6 0 -3.232329 -0.477437 -0.454648 13 1 0 -4.072319 -0.283539 -1.096694 14 6 0 -1.133887 -1.515082 2.960520 15 1 0 -1.133690 -2.513610 3.357626 16 1 0 -0.830605 -0.714715 3.609406 17 6 0 -2.033073 -3.565345 1.144325 18 1 0 -2.387789 -4.300243 0.444882 19 1 0 -1.722123 -3.902190 2.116859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.718275 0.000000 3 O 1.463296 2.622718 0.000000 4 C 2.665447 2.958278 3.899767 0.000000 5 C 2.943357 2.367883 4.205785 1.395764 0.000000 6 C 1.824115 2.776111 2.660259 1.516391 2.434240 7 H 2.503955 3.777124 3.069591 2.158177 3.363025 8 C 2.577346 1.439613 3.480053 2.477041 1.541474 9 H 3.563830 2.101670 4.367485 3.380487 2.171118 10 C 2.605103 3.021489 2.905216 2.463079 2.847231 11 H 3.476800 4.038537 3.445106 3.325823 3.840198 12 C 2.849617 2.416561 3.235111 2.864779 2.524956 13 H 3.727868 3.135854 3.814713 3.914433 3.459168 14 C 3.752596 4.206936 4.987593 1.347381 2.420240 15 H 4.553800 4.728014 5.882688 2.111609 2.688083 16 H 4.119542 4.919061 5.186943 2.112691 3.390652 17 C 4.132520 3.318868 5.459202 2.411426 1.346255 18 H 4.715623 3.546600 5.964060 3.386649 2.113876 19 H 4.757719 4.208481 6.148214 2.669917 2.108935 6 7 8 9 10 6 C 0.000000 7 H 1.085328 0.000000 8 C 2.647003 3.730456 0.000000 9 H 3.718014 4.796508 1.086443 0.000000 10 C 1.511418 2.166743 2.467558 3.363473 0.000000 11 H 2.298939 2.532331 3.475716 4.276040 1.075104 12 C 2.422391 3.360584 1.528569 2.156167 1.389362 13 H 3.430802 4.289838 2.288824 2.495189 2.164083 14 C 2.515728 2.638843 3.761175 4.564377 3.569834 15 H 3.495993 3.710219 4.200167 4.818617 4.449503 16 H 2.748018 2.421631 4.585739 5.474211 3.869753 17 C 3.715334 4.548672 2.526754 2.646817 4.138389 18 H 4.543951 5.465049 2.747047 2.430139 4.766340 19 H 4.150701 4.796639 3.511874 3.716781 4.770042 11 12 13 14 15 11 H 0.000000 12 C 2.163159 0.000000 13 H 2.544409 1.074896 0.000000 14 C 4.233428 4.140475 5.158688 0.000000 15 H 5.150109 4.804551 5.783573 1.074594 0.000000 16 H 4.330877 4.726639 5.730794 1.074067 1.841542 17 C 5.081694 3.678329 4.466647 2.882825 2.610314 18 H 5.715341 4.016994 4.620390 3.956997 3.639904 19 H 5.647214 4.541178 5.380053 2.599244 1.952923 16 17 18 19 16 H 0.000000 17 C 3.955837 0.000000 18 H 5.029418 1.074764 0.000000 19 H 3.630770 1.075164 1.843113 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 -1.273431 0.323067 -0.849121 2 8 0 -0.663261 -1.283221 -0.849198 3 8 0 -2.664471 0.350252 -0.395796 4 6 0 1.176460 0.847221 0.060772 5 6 0 1.438028 -0.517433 -0.071367 6 6 0 -0.263924 1.150649 0.425005 7 1 0 -0.418128 2.218102 0.546260 8 6 0 0.247544 -1.440864 0.254463 9 1 0 0.586117 -2.468226 0.355722 10 6 0 -0.625475 0.379315 1.673487 11 1 0 -0.994604 0.823880 2.580104 12 6 0 -0.447079 -0.992064 1.539998 13 1 0 -0.835542 -1.694627 2.254775 14 6 0 2.097667 1.810233 -0.137777 15 1 0 3.090949 1.565221 -0.466581 16 1 0 1.863212 2.844937 0.029670 17 6 0 2.623631 -1.002854 -0.485027 18 1 0 2.787464 -2.059934 -0.589234 19 1 0 3.436163 -0.339880 -0.722166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7012732 0.9889725 0.8839707 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 352.5534873847 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.008135 -0.007134 -0.006313 Ang= -1.44 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) = -0.121829722825E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9996 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 0.035387991 0.006703881 -0.016488131 2 8 -0.011831066 0.006081762 0.009458041 3 8 -0.002356740 -0.003968624 0.002350286 4 6 0.027529807 0.046105518 0.042746459 5 6 -0.024232507 -0.052911056 -0.040067296 6 6 -0.035537996 -0.002938298 0.008328969 7 1 0.008399988 0.009547070 0.001780795 8 6 -0.013552043 0.010119746 0.007606638 9 1 0.002861118 -0.007488401 -0.013718999 10 6 -0.012438842 -0.043866009 -0.035260547 11 1 0.006147952 0.003924803 0.001572315 12 6 0.023970629 0.028388574 0.037094498 13 1 -0.002147038 -0.006187444 0.000744107 14 6 -0.001514218 0.010877392 -0.010668257 15 1 0.000165388 -0.000626221 0.006833049 16 1 0.002825999 -0.001880783 0.005277783 17 6 -0.003331699 0.010835195 -0.010681961 18 1 -0.000270631 -0.005691788 0.001538909 19 1 -0.000076094 -0.007025317 0.001553342 ------------------------------------------------------------------- Cartesian Forces: Max 0.052911056 RMS 0.018962406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066293616 RMS 0.009815928 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.42D-02 DEPred=-4.57D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9448D-01 Trust test= 9.66D-01 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00790 0.00931 0.01165 0.01343 Eigenvalues --- 0.01680 0.01754 0.01878 0.02296 0.03271 Eigenvalues --- 0.03798 0.04166 0.04560 0.04985 0.05207 Eigenvalues --- 0.05359 0.05681 0.07771 0.08229 0.08603 Eigenvalues --- 0.08697 0.08759 0.09204 0.10090 0.10551 Eigenvalues --- 0.11822 0.12483 0.14012 0.15628 0.16067 Eigenvalues --- 0.17308 0.22052 0.24344 0.25548 0.25655 Eigenvalues --- 0.26848 0.27303 0.27625 0.27790 0.28229 Eigenvalues --- 0.28299 0.28509 0.29018 0.32281 0.33912 Eigenvalues --- 0.36104 0.44607 0.46951 0.56435 0.72087 Eigenvalues --- 0.81345 RFO step: Lambda=-7.12236421D-03 EMin= 2.09935733D-04 Quartic linear search produced a step of 0.70284. Iteration 1 RMS(Cart)= 0.05664114 RMS(Int)= 0.00222869 Iteration 2 RMS(Cart)= 0.00239318 RMS(Int)= 0.00089095 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00089094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24707 0.00429 0.00089 -0.02255 -0.02011 3.22696 R2 2.76523 -0.00440 -0.00837 -0.00288 -0.01126 2.75397 R3 3.44708 0.02162 0.04349 0.03297 0.07661 3.52369 R4 2.72048 -0.00205 -0.00687 0.00727 0.00107 2.72155 R5 2.63761 0.06629 0.06759 0.03920 0.10682 2.74443 R6 2.86556 -0.00356 -0.00757 -0.00620 -0.01400 2.85157 R7 2.54618 0.00028 -0.01038 -0.00721 -0.01759 2.52859 R8 2.91296 -0.00695 -0.01023 -0.00541 -0.01540 2.89756 R9 2.54405 0.00014 -0.01188 -0.00765 -0.01953 2.52452 R10 2.05097 0.01033 0.02036 0.01181 0.03217 2.08314 R11 2.85617 -0.00502 -0.00533 -0.02426 -0.02981 2.82635 R12 2.05308 0.01046 0.02184 0.01188 0.03372 2.08680 R13 2.88858 -0.00753 -0.01003 -0.02591 -0.03701 2.85157 R14 2.03165 0.00035 0.00678 0.00359 0.01037 2.04202 R15 2.62551 -0.03906 -0.15295 0.06939 -0.08506 2.54045 R16 2.03126 0.00012 0.00650 0.00055 0.00705 2.03831 R17 2.03069 0.00311 0.00610 0.00309 0.00919 2.03988 R18 2.02969 0.00258 0.00540 0.00327 0.00867 2.03836 R19 2.03101 0.00298 0.00633 0.00375 0.01008 2.04109 R20 2.03177 0.00358 0.00686 0.00311 0.00997 2.04174 A1 1.93366 -0.00452 -0.00900 0.00345 -0.00727 1.92639 A2 1.80044 -0.01347 -0.04527 -0.03171 -0.07816 1.72228 A3 1.87683 -0.00094 -0.00384 -0.00863 -0.01386 1.86297 A4 1.90392 0.01416 0.03482 0.05215 0.08735 1.99127 A5 1.97837 -0.00844 -0.01186 0.00007 -0.01320 1.96517 A6 2.16123 0.01550 0.01252 0.00377 0.01692 2.17815 A7 2.14339 -0.00703 -0.00053 -0.00363 -0.00353 2.13986 A8 2.00530 -0.01292 -0.02536 -0.00574 -0.03199 1.97331 A9 2.14917 0.01853 0.02070 0.00770 0.02884 2.17801 A10 2.12832 -0.00559 0.00474 -0.00217 0.00301 2.13133 A11 1.84120 0.00693 0.01268 -0.01356 -0.00307 1.83813 A12 2.03267 -0.00697 -0.02814 -0.04824 -0.07504 1.95762 A13 1.78550 -0.00108 0.00653 0.01726 0.02440 1.80989 A14 1.93756 -0.00284 0.00160 0.02477 0.02596 1.96352 A15 1.90024 -0.00192 -0.00716 0.01621 0.00939 1.90963 A16 1.95590 0.00615 0.01488 0.00466 0.01834 1.97424 A17 1.83482 0.00272 0.00223 0.00485 0.00696 1.84178 A18 1.95214 -0.00207 -0.01433 -0.05915 -0.07223 1.87990 A19 1.90190 -0.00591 -0.00902 -0.00379 -0.01365 1.88825 A20 1.92357 -0.00318 0.00318 0.03132 0.03367 1.95724 A21 1.93140 0.00186 0.00011 -0.00543 -0.00512 1.92628 A22 1.91864 0.00632 0.01696 0.03011 0.04565 1.96429 A23 2.17448 -0.01157 -0.04380 -0.02897 -0.07254 2.10195 A24 1.97540 0.00986 0.02655 0.00941 0.03543 2.01083 A25 2.13325 0.00167 0.01722 0.01950 0.03688 2.17014 A26 2.01414 0.00930 0.01984 -0.01684 0.00194 2.01608 A27 2.13125 -0.00931 -0.03331 -0.00435 -0.03716 2.09409 A28 2.13513 -0.00024 0.01307 0.02138 0.03491 2.17004 A29 2.11075 0.00415 0.00871 0.01793 0.02664 2.13738 A30 2.11334 0.00357 0.01471 0.01837 0.03308 2.14642 A31 2.05909 -0.00772 -0.02342 -0.03631 -0.05973 1.99936 A32 2.11610 0.00268 0.01247 0.01627 0.02874 2.14484 A33 2.10712 0.00499 0.01034 0.01949 0.02983 2.13695 A34 2.05997 -0.00767 -0.02281 -0.03576 -0.05857 2.00140 D1 -1.85756 0.00502 0.01337 -0.02620 -0.01372 -1.87128 D2 0.14635 -0.00511 -0.02108 -0.05135 -0.07051 0.07584 D3 0.89743 0.01285 0.03679 0.05234 0.08644 0.98387 D4 3.05498 0.00995 0.03021 0.04189 0.07016 3.12514 D5 -1.08930 0.01288 0.03763 0.03253 0.06730 -1.02201 D6 2.94189 0.00094 0.00149 0.03752 0.03927 2.98116 D7 -1.18375 -0.00195 -0.00509 0.02708 0.02299 -1.16076 D8 0.95515 0.00097 0.00234 0.01772 0.02013 0.97528 D9 -1.15188 -0.00797 -0.00952 0.04142 0.03354 -1.11834 D10 3.04383 -0.00470 -0.00697 0.03256 0.02737 3.07120 D11 0.91892 -0.00727 -0.01267 0.03582 0.02454 0.94346 D12 -0.05833 -0.00180 -0.00479 0.03086 0.02630 -0.03203 D13 3.05367 -0.00106 -0.00196 0.02291 0.02106 3.07473 D14 3.10401 -0.00303 -0.01061 0.01951 0.00911 3.11312 D15 -0.06719 -0.00229 -0.00778 0.01156 0.00387 -0.06331 D16 -0.95382 -0.00552 -0.02502 -0.04881 -0.07350 -1.02732 D17 3.11275 0.00019 0.00023 0.00490 0.00564 3.11839 D18 0.95162 -0.00436 -0.01470 -0.02876 -0.04322 0.90840 D19 2.16728 -0.00400 -0.01902 -0.03749 -0.05647 2.11081 D20 -0.04935 0.00171 0.00623 0.01622 0.02268 -0.02667 D21 -2.21047 -0.00284 -0.00869 -0.01744 -0.02618 -2.23666 D22 0.05805 -0.00089 -0.00391 -0.02547 -0.02933 0.02872 D23 -3.08094 -0.00047 -0.00208 -0.02252 -0.02455 -3.10549 D24 -3.06088 -0.00225 -0.01012 -0.03792 -0.04809 -3.10898 D25 0.08331 -0.00183 -0.00829 -0.03497 -0.04331 0.04000 D26 1.26585 -0.00066 0.00131 -0.05344 -0.05264 1.21321 D27 -2.91094 -0.00322 -0.01275 -0.10436 -0.11708 -3.02803 D28 -0.78502 0.00385 0.01064 -0.04899 -0.03790 -0.82292 D29 -1.84653 -0.00185 -0.00182 -0.04578 -0.04807 -1.89461 D30 0.25986 -0.00440 -0.01588 -0.09670 -0.11252 0.14734 D31 2.38578 0.00266 0.00750 -0.04133 -0.03333 2.35245 D32 -3.12626 -0.00041 -0.00165 0.00236 0.00078 -3.12548 D33 0.01435 -0.00060 -0.00234 0.00471 0.00244 0.01679 D34 -0.01631 0.00030 0.00084 -0.00619 -0.00542 -0.02173 D35 3.12430 0.00011 0.00014 -0.00383 -0.00376 3.12054 D36 -2.18822 0.00503 0.01724 0.05110 0.06661 -2.12161 D37 0.94273 0.00092 0.00995 0.04509 0.05318 0.99592 D38 2.15215 -0.00153 0.00268 0.05251 0.05510 2.20724 D39 -1.00008 -0.00565 -0.00460 0.04651 0.04167 -0.95841 D40 0.00195 -0.00071 -0.00433 0.00638 0.00141 0.00336 D41 3.13291 -0.00483 -0.01162 0.00038 -0.01202 3.12089 D42 -1.26753 0.00675 0.01684 0.06441 0.08211 -1.18542 D43 1.79734 0.00318 0.01154 0.06799 0.07952 1.87685 D44 0.74174 0.00765 0.01435 0.06505 0.07988 0.82161 D45 -2.47658 0.00407 0.00905 0.06863 0.07729 -2.39930 D46 2.87055 0.00912 0.02947 0.12105 0.15221 3.02276 D47 -0.34777 0.00555 0.02417 0.12463 0.14962 -0.19815 D48 0.13859 0.00044 -0.00263 -0.06412 -0.06706 0.07153 D49 -2.92608 0.00446 0.00473 -0.06646 -0.06076 -2.98685 D50 -3.01335 -0.00366 -0.00973 -0.07029 -0.08184 -3.09519 D51 0.20516 0.00036 -0.00237 -0.07263 -0.07554 0.12961 Item Value Threshold Converged? Maximum Force 0.066294 0.000450 NO RMS Force 0.009816 0.000300 NO Maximum Displacement 0.167353 0.001800 NO RMS Displacement 0.056758 0.001200 NO Predicted change in Energy=-1.902824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.343012 -0.099309 -0.431657 2 8 0 -1.178657 -1.368458 -1.210738 3 8 0 -0.451548 1.130326 -1.206288 4 6 0 -1.499872 -1.260169 1.702502 5 6 0 -2.002328 -2.289294 0.809422 6 6 0 -1.454773 0.100612 1.051908 7 1 0 -1.095297 0.884695 1.738323 8 6 0 -2.409613 -1.745278 -0.565079 9 1 0 -2.894890 -2.515329 -1.190361 10 6 0 -2.790413 0.410501 0.454431 11 1 0 -3.302608 1.328321 0.705310 12 6 0 -3.258112 -0.507184 -0.409508 13 1 0 -4.132681 -0.372099 -1.026207 14 6 0 -1.109396 -1.468949 2.965189 15 1 0 -1.114893 -2.448392 3.418941 16 1 0 -0.770869 -0.676348 3.613788 17 6 0 -2.075576 -3.589137 1.108949 18 1 0 -2.441759 -4.331251 0.414841 19 1 0 -1.772101 -3.980592 2.069168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.707632 0.000000 3 O 1.457339 2.602427 0.000000 4 C 2.690828 2.932894 3.908262 0.000000 5 C 3.014903 2.367999 4.261667 1.452291 0.000000 6 C 1.864657 2.711820 2.676980 1.508984 2.463791 7 H 2.498602 3.712224 3.024149 2.182982 3.429252 8 C 2.645346 1.440181 3.537551 2.490960 1.533325 9 H 3.595116 2.064263 4.388732 3.448210 2.201565 10 C 2.652325 2.921513 2.957435 2.452410 2.834781 11 H 3.477072 3.931287 3.438307 3.308252 3.845608 12 C 2.943579 2.389120 3.345608 2.849383 2.497739 13 H 3.845711 3.122986 3.980006 3.894381 3.403465 14 C 3.741901 4.177710 4.958852 1.338073 2.473383 15 H 4.576144 4.754392 5.885575 2.122792 2.760877 16 H 4.108730 4.890946 5.157438 2.127277 3.461582 17 C 4.189767 3.334190 5.501920 2.471403 1.335917 18 H 4.799024 3.607780 6.034718 3.460746 2.125649 19 H 4.833299 4.234761 6.212403 2.758487 2.121427 6 7 8 9 10 6 C 0.000000 7 H 1.102350 0.000000 8 C 2.633187 3.734949 0.000000 9 H 3.734280 4.834862 1.104287 0.000000 10 C 1.495641 2.178682 2.414910 3.358085 0.000000 11 H 2.245416 2.477123 3.443594 4.305049 1.080591 12 C 2.399413 3.350862 1.508984 2.185019 1.344351 13 H 3.422456 4.295097 2.251050 2.480425 2.146261 14 C 2.498690 2.654250 3.772229 4.642358 3.558377 15 H 3.495109 3.732872 4.247715 4.941511 4.446229 16 H 2.763082 2.461601 4.614219 5.565353 3.904014 17 C 3.742045 4.623012 2.512721 2.666677 4.115397 18 H 4.584910 5.547131 2.765598 2.465679 4.754717 19 H 4.218025 4.923265 3.513162 3.745955 4.788113 11 12 13 14 15 11 H 0.000000 12 C 2.147994 0.000000 13 H 2.564878 1.078627 0.000000 14 C 4.212119 4.114675 5.125873 0.000000 15 H 5.139401 4.797781 5.759981 1.079458 0.000000 16 H 4.345991 4.733065 5.737935 1.078655 1.815615 17 C 5.084282 3.633530 4.374918 2.978981 2.749595 18 H 5.732031 3.996182 4.539903 4.058600 3.785544 19 H 5.690968 4.518477 5.308004 2.747796 2.145097 16 17 18 19 16 H 0.000000 17 C 4.057193 0.000000 18 H 5.136482 1.080096 0.000000 19 H 3.782372 1.080442 1.818846 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 -1.322253 0.356378 -0.841019 2 8 0 -0.656195 -1.215921 -0.856795 3 8 0 -2.696807 0.320279 -0.358178 4 6 0 1.142108 0.896541 0.094771 5 6 0 1.478938 -0.498829 -0.125767 6 6 0 -0.290265 1.085399 0.530285 7 1 0 -0.537662 2.142777 0.719815 8 6 0 0.317236 -1.452406 0.177917 9 1 0 0.621766 -2.512111 0.116801 10 6 0 -0.575755 0.196955 1.699090 11 1 0 -0.986404 0.606797 2.610723 12 6 0 -0.312568 -1.107012 1.504974 13 1 0 -0.588283 -1.892051 2.191365 14 6 0 1.987550 1.920983 -0.067048 15 1 0 3.003146 1.785935 -0.406987 16 1 0 1.715330 2.944709 0.136368 17 6 0 2.655038 -0.935742 -0.584649 18 1 0 2.867833 -1.981509 -0.751079 19 1 0 3.470651 -0.266783 -0.818363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6734330 0.9824976 0.8758281 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 351.9384576581 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.031775 -0.010112 -0.016359 Ang= -4.26 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) = -0.308386119680E-01 A.U. after 15 cycles NFock= 14 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 0.008168070 0.000226422 -0.003135233 2 8 -0.000879255 0.000676852 0.001633255 3 8 -0.000045196 0.000171931 0.000269065 4 6 0.010211455 0.014216885 0.011075216 5 6 -0.007176125 -0.015294478 -0.012018053 6 6 -0.008086156 0.000502063 0.005995753 7 1 0.002279295 0.002063642 -0.000999327 8 6 -0.006281534 -0.001025039 0.001420130 9 1 0.003949716 -0.000908213 -0.005407489 10 6 -0.001697528 -0.002549932 -0.002778267 11 1 0.002249146 0.002601044 0.000144348 12 6 0.000480665 0.002957846 0.002326424 13 1 -0.002433454 -0.003233480 0.000874847 14 6 0.000044293 0.002451209 -0.001729361 15 1 -0.000115524 0.000312530 0.002373319 16 1 0.001038106 -0.000959710 0.001286061 17 6 -0.001526480 0.001659577 -0.002094783 18 1 0.000050046 -0.001470179 0.000763268 19 1 -0.000229539 -0.002398968 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.015294478 RMS 0.004657843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021885480 RMS 0.002737379 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.87D-02 DEPred=-1.90D-02 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.4853D-01 1.5527D+00 Trust test= 9.80D-01 RLast= 5.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00820 0.00923 0.01165 0.01343 Eigenvalues --- 0.01680 0.01756 0.01877 0.02282 0.03231 Eigenvalues --- 0.03796 0.04129 0.04563 0.04991 0.05207 Eigenvalues --- 0.05350 0.05667 0.07743 0.08335 0.08600 Eigenvalues --- 0.08699 0.08759 0.09297 0.10046 0.10500 Eigenvalues --- 0.11827 0.12483 0.13995 0.15575 0.16055 Eigenvalues --- 0.17339 0.21756 0.24212 0.25542 0.25949 Eigenvalues --- 0.26775 0.27253 0.27625 0.27781 0.28218 Eigenvalues --- 0.28299 0.28569 0.29042 0.32256 0.34038 Eigenvalues --- 0.38834 0.46019 0.48446 0.50796 0.72086 Eigenvalues --- 0.77124 RFO step: Lambda=-3.06940139D-03 EMin= 2.10179923D-04 Quartic linear search produced a step of 0.38569. Iteration 1 RMS(Cart)= 0.08966847 RMS(Int)= 0.00277849 Iteration 2 RMS(Cart)= 0.00367360 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00079847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22696 0.00257 -0.00776 -0.01478 -0.02219 3.20477 R2 2.75397 0.00001 -0.00434 0.00221 -0.00214 2.75184 R3 3.52369 0.00595 0.02955 -0.00003 0.02899 3.55268 R4 2.72155 0.00125 0.00041 0.00942 0.01050 2.73204 R5 2.74443 0.02189 0.04120 0.01010 0.05180 2.79623 R6 2.85157 -0.00006 -0.00540 0.00097 -0.00417 2.84740 R7 2.52859 0.00182 -0.00678 0.00205 -0.00473 2.52386 R8 2.89756 -0.00021 -0.00594 -0.00086 -0.00664 2.89093 R9 2.52452 0.00195 -0.00753 0.00243 -0.00510 2.51942 R10 2.08314 0.00159 0.01241 -0.00507 0.00733 2.09047 R11 2.82635 0.00164 -0.01150 0.00313 -0.00830 2.81805 R12 2.08680 0.00196 0.01301 -0.00438 0.00862 2.09542 R13 2.85157 0.00190 -0.01427 0.00769 -0.00729 2.84428 R14 2.04202 0.00118 0.00400 0.00167 0.00567 2.04769 R15 2.54045 0.00185 -0.03281 0.04360 0.01006 2.55052 R16 2.03831 0.00107 0.00272 -0.00114 0.00158 2.03989 R17 2.03988 0.00071 0.00355 -0.00081 0.00274 2.04262 R18 2.03836 0.00039 0.00334 -0.00071 0.00264 2.04100 R19 2.04109 0.00050 0.00389 -0.00102 0.00287 2.04396 R20 2.04174 0.00081 0.00385 -0.00123 0.00262 2.04436 A1 1.92639 -0.00112 -0.00280 0.01940 0.01682 1.94321 A2 1.72228 -0.00137 -0.03014 -0.00171 -0.03346 1.68882 A3 1.86297 -0.00048 -0.00534 0.00362 -0.00157 1.86140 A4 1.99127 0.00352 0.03369 0.01656 0.05052 2.04179 A5 1.96517 -0.00180 -0.00509 0.00360 -0.00421 1.96097 A6 2.17815 0.00399 0.00653 -0.00052 0.00734 2.18549 A7 2.13986 -0.00219 -0.00136 -0.00310 -0.00313 2.13673 A8 1.97331 -0.00282 -0.01234 0.00380 -0.01142 1.96189 A9 2.17801 0.00492 0.01112 -0.00057 0.01186 2.18987 A10 2.13133 -0.00211 0.00116 -0.00241 0.00005 2.13138 A11 1.83813 -0.00023 -0.00118 -0.02838 -0.03117 1.80696 A12 1.95762 -0.00147 -0.02894 -0.00829 -0.03656 1.92106 A13 1.80989 0.00027 0.00941 0.00236 0.01264 1.82253 A14 1.96352 -0.00010 0.01001 0.01177 0.02137 1.98489 A15 1.90963 0.00066 0.00362 0.02270 0.02566 1.93529 A16 1.97424 0.00083 0.00707 -0.00229 0.00376 1.97800 A17 1.84178 -0.00072 0.00268 0.01389 0.01655 1.85833 A18 1.87990 -0.00118 -0.02786 -0.04636 -0.07402 1.80588 A19 1.88825 -0.00071 -0.00527 0.01327 0.00868 1.89694 A20 1.95724 -0.00014 0.01299 0.02459 0.03844 1.99568 A21 1.92628 0.00089 -0.00197 -0.02850 -0.03224 1.89404 A22 1.96429 0.00160 0.01761 0.02182 0.03916 2.00346 A23 2.10195 -0.00317 -0.02798 -0.00500 -0.03243 2.06952 A24 2.01083 0.00137 0.01367 0.00487 0.01736 2.02819 A25 2.17014 0.00177 0.01423 -0.00004 0.01470 2.18484 A26 2.01608 0.00107 0.00075 -0.01206 -0.01339 2.00268 A27 2.09409 -0.00262 -0.01433 0.00102 -0.01259 2.08150 A28 2.17004 0.00145 0.01346 0.01378 0.02804 2.19808 A29 2.13738 0.00168 0.01027 0.00719 0.01746 2.15485 A30 2.14642 0.00092 0.01276 0.00133 0.01409 2.16051 A31 1.99936 -0.00261 -0.02304 -0.00850 -0.03154 1.96781 A32 2.14484 0.00060 0.01108 0.00117 0.01225 2.15709 A33 2.13695 0.00201 0.01150 0.00830 0.01980 2.15675 A34 2.00140 -0.00262 -0.02259 -0.00947 -0.03206 1.96934 D1 -1.87128 0.00057 -0.00529 -0.01463 -0.01982 -1.89111 D2 0.07584 -0.00094 -0.02719 -0.00535 -0.03207 0.04378 D3 0.98387 0.00309 0.03334 0.01744 0.04838 1.03225 D4 3.12514 0.00196 0.02706 0.00831 0.03477 -3.12328 D5 -1.02201 0.00233 0.02596 0.00251 0.02733 -0.99468 D6 2.98116 0.00118 0.01515 0.03897 0.05303 3.03419 D7 -1.16076 0.00005 0.00887 0.02984 0.03942 -1.12134 D8 0.97528 0.00042 0.00776 0.02403 0.03198 1.00726 D9 -1.11834 -0.00170 0.01294 0.01856 0.03347 -1.08487 D10 3.07120 -0.00056 0.01056 0.00597 0.01782 3.08902 D11 0.94346 -0.00139 0.00946 -0.00079 0.00890 0.95236 D12 -0.03203 0.00001 0.01014 0.10135 0.11172 0.07969 D13 3.07473 -0.00031 0.00812 0.12744 0.13588 -3.07258 D14 3.11312 -0.00013 0.00351 0.10742 0.11116 -3.05891 D15 -0.06331 -0.00045 0.00149 0.13352 0.13532 0.07201 D16 -1.02732 -0.00114 -0.02835 -0.07607 -0.10409 -1.13141 D17 3.11839 0.00088 0.00218 -0.05390 -0.05099 3.06740 D18 0.90840 -0.00066 -0.01667 -0.07734 -0.09427 0.81413 D19 2.11081 -0.00099 -0.02178 -0.08199 -0.10353 2.00728 D20 -0.02667 0.00103 0.00875 -0.05981 -0.05043 -0.07709 D21 -2.23666 -0.00051 -0.01010 -0.08325 -0.09371 -2.33036 D22 0.02872 -0.00069 -0.01131 -0.01455 -0.02585 0.00287 D23 -3.10549 -0.00053 -0.00947 -0.01653 -0.02599 -3.13148 D24 -3.10898 -0.00085 -0.01855 -0.00790 -0.02646 -3.13544 D25 0.04000 -0.00069 -0.01671 -0.00989 -0.02660 0.01339 D26 1.21321 -0.00072 -0.02030 -0.08550 -0.10579 1.10742 D27 -3.02803 -0.00263 -0.04516 -0.11996 -0.16499 3.09017 D28 -0.82292 0.00007 -0.01462 -0.09465 -0.10882 -0.93174 D29 -1.89461 -0.00057 -0.01854 -0.11083 -0.12930 -2.02391 D30 0.14734 -0.00248 -0.04340 -0.14530 -0.18849 -0.04115 D31 2.35245 0.00022 -0.01285 -0.11998 -0.13233 2.22012 D32 -3.12548 0.00015 0.00030 -0.00649 -0.00624 -3.13173 D33 0.01679 0.00008 0.00094 -0.00484 -0.00396 0.01283 D34 -0.02173 -0.00019 -0.00209 0.02198 0.01995 -0.00179 D35 3.12054 -0.00026 -0.00145 0.02363 0.02223 -3.14041 D36 -2.12161 0.00069 0.02569 0.03538 0.06014 -2.06147 D37 0.99592 -0.00052 0.02051 0.02783 0.04794 1.04385 D38 2.20724 0.00055 0.02125 0.05728 0.07893 2.28617 D39 -0.95841 -0.00066 0.01607 0.04972 0.06672 -0.89169 D40 0.00336 -0.00047 0.00054 0.02556 0.02586 0.02922 D41 3.12089 -0.00168 -0.00463 0.01800 0.01366 3.13455 D42 -1.18542 0.00315 0.03167 0.05133 0.08294 -1.10247 D43 1.87685 0.00194 0.03067 0.08842 0.11879 1.99564 D44 0.82161 0.00237 0.03081 0.06011 0.09012 0.91173 D45 -2.39930 0.00116 0.02981 0.09720 0.12597 -2.27333 D46 3.02276 0.00410 0.05871 0.08694 0.14592 -3.11450 D47 -0.19815 0.00289 0.05771 0.12403 0.18177 -0.01638 D48 0.07153 -0.00081 -0.02586 -0.04879 -0.07454 -0.00301 D49 -2.98685 0.00066 -0.02344 -0.08697 -0.11091 -3.09776 D50 -3.09519 -0.00215 -0.03156 -0.05676 -0.08839 3.09961 D51 0.12961 -0.00068 -0.02914 -0.09493 -0.12475 0.00486 Item Value Threshold Converged? Maximum Force 0.021885 0.000450 NO RMS Force 0.002737 0.000300 NO Maximum Displacement 0.348903 0.001800 NO RMS Displacement 0.090157 0.001200 NO Predicted change in Energy=-3.475404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.311719 -0.049155 -0.377551 2 8 0 -1.131342 -1.304094 -1.170891 3 8 0 -0.394297 1.195653 -1.128668 4 6 0 -1.478832 -1.253533 1.700355 5 6 0 -2.023786 -2.297455 0.804380 6 6 0 -1.502581 0.113929 1.068006 7 1 0 -1.169516 0.923122 1.744777 8 6 0 -2.373166 -1.752128 -0.581578 9 1 0 -2.736447 -2.518384 -1.296021 10 6 0 -2.824335 0.382577 0.431907 11 1 0 -3.322667 1.320130 0.648300 12 6 0 -3.282834 -0.564929 -0.412860 13 1 0 -4.197027 -0.515217 -0.984714 14 6 0 -1.008331 -1.464762 2.932326 15 1 0 -0.978251 -2.438807 3.399970 16 1 0 -0.623611 -0.683014 3.570580 17 6 0 -2.194648 -3.580175 1.125164 18 1 0 -2.588274 -4.320588 0.441980 19 1 0 -1.956732 -3.990507 2.097468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.695890 0.000000 3 O 1.456209 2.606484 0.000000 4 C 2.670275 2.892639 3.895908 0.000000 5 C 3.063166 2.384306 4.312042 1.479702 0.000000 6 C 1.879996 2.676055 2.687712 1.506778 2.481114 7 H 2.487050 3.669206 2.988633 2.198972 3.462115 8 C 2.681661 1.445735 3.592304 2.501129 1.529812 9 H 3.580500 2.016561 4.394058 3.487077 2.228986 10 C 2.674856 2.877507 3.000262 2.469047 2.821735 11 H 3.463109 3.872714 3.427603 3.336209 3.846866 12 C 3.015758 2.397894 3.457699 2.862564 2.463436 13 H 3.959985 3.171027 4.172357 3.891438 3.331697 14 C 3.666674 4.108203 4.893518 1.335568 2.500536 15 H 4.519332 4.712089 5.835997 2.131701 2.801823 16 H 4.010834 4.808854 5.066054 2.134160 3.495537 17 C 4.274538 3.403385 5.579387 2.501300 1.333217 18 H 4.909122 3.717962 6.140797 3.495883 2.131443 19 H 4.936197 4.310482 6.304397 2.806620 2.131432 6 7 8 9 10 6 C 0.000000 7 H 1.106230 0.000000 8 C 2.638412 3.744017 0.000000 9 H 3.747015 4.852390 1.108850 0.000000 10 C 1.491250 2.180423 2.405758 3.377726 0.000000 11 H 2.223463 2.448661 3.442808 4.342606 1.083589 12 C 2.413113 3.366870 1.505126 2.212351 1.349675 13 H 3.445218 4.322588 2.240299 2.498577 2.167287 14 C 2.492436 2.671749 3.780592 4.687794 3.600365 15 H 3.497062 3.752174 4.274347 5.014969 4.491952 16 H 2.769582 2.492236 4.630806 5.613953 3.978686 17 C 3.758807 4.659883 2.507308 2.698718 4.071918 18 H 4.608208 5.586292 2.773252 2.508095 4.709097 19 H 4.255872 4.988773 3.515828 3.780326 4.759275 11 12 13 14 15 11 H 0.000000 12 C 2.163584 0.000000 13 H 2.607631 1.079461 0.000000 14 C 4.281186 4.144072 5.139321 0.000000 15 H 5.215131 4.833239 5.769417 1.080907 0.000000 16 H 4.453899 4.790951 5.792078 1.080051 1.799357 17 C 5.051022 3.555471 4.225527 3.024592 2.820831 18 H 5.692065 3.913839 4.370857 4.105336 3.857847 19 H 5.671749 4.449143 5.157171 2.824153 2.249825 16 17 18 19 16 H 0.000000 17 C 4.103872 0.000000 18 H 5.184592 1.081616 0.000000 19 H 3.858340 1.081828 1.802343 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 -1.362769 0.416189 -0.780334 2 8 0 -0.633078 -1.103123 -0.968180 3 8 0 -2.731425 0.290795 -0.299084 4 6 0 1.083749 0.936166 0.154836 5 6 0 1.516822 -0.438547 -0.180027 6 6 0 -0.326562 0.979969 0.683500 7 1 0 -0.648099 1.986510 1.010965 8 6 0 0.391521 -1.461382 -0.013194 9 1 0 0.666524 -2.495179 -0.305059 10 6 0 -0.539747 -0.073523 1.717199 11 1 0 -0.999015 0.208233 2.657334 12 6 0 -0.174790 -1.327006 1.374840 13 1 0 -0.293921 -2.210246 1.983881 14 6 0 1.830091 2.034711 0.013721 15 1 0 2.841020 2.023386 -0.368709 16 1 0 1.493254 3.027260 0.274290 17 6 0 2.734975 -0.786312 -0.595514 18 1 0 3.016488 -1.801452 -0.840738 19 1 0 3.547722 -0.083368 -0.720667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612305 0.9803343 0.8650314 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 351.2535809789 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998259 -0.053991 -0.006762 -0.022777 Ang= -6.76 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) = -0.339427617391E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9990 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 0.000249614 0.000150960 0.000061523 2 8 0.000659213 -0.001238275 -0.000042229 3 8 0.000048455 0.000238610 0.000008481 4 6 0.000888493 0.003124225 0.000971971 5 6 0.000395548 -0.003962460 -0.001939780 6 6 0.000842433 0.001080535 0.001012067 7 1 -0.000224891 -0.000569748 -0.000110506 8 6 -0.001034929 -0.000731102 -0.000466959 9 1 0.000486733 0.000083335 0.000011311 10 6 -0.004372601 -0.004319638 -0.005221481 11 1 -0.000195231 -0.000129174 -0.000275301 12 6 0.002619163 0.006795794 0.004706888 13 1 -0.000138398 0.000182659 0.000641936 14 6 0.000442817 -0.000402422 0.000681995 15 1 -0.000079330 0.000002217 -0.000063315 16 1 -0.000041929 0.000017171 -0.000238223 17 6 -0.000621186 -0.000642691 0.000377061 18 1 0.000041913 0.000250501 -0.000095404 19 1 0.000034114 0.000069505 -0.000020035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795794 RMS 0.001783642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006665571 RMS 0.000870305 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 Update second derivatives using D2CorX and points 3 4 DE= -3.10D-03 DEPred=-3.48D-03 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 1.4270D+00 1.9638D+00 Trust test= 8.93D-01 RLast= 6.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00849 0.00931 0.01172 0.01336 Eigenvalues --- 0.01682 0.01754 0.01898 0.02288 0.03217 Eigenvalues --- 0.03826 0.04103 0.04574 0.04951 0.05200 Eigenvalues --- 0.05348 0.05631 0.07685 0.08226 0.08603 Eigenvalues --- 0.08641 0.08749 0.09252 0.09890 0.10489 Eigenvalues --- 0.11827 0.12482 0.13951 0.15466 0.16031 Eigenvalues --- 0.17322 0.21648 0.24411 0.25490 0.25881 Eigenvalues --- 0.26944 0.27438 0.27625 0.27804 0.28197 Eigenvalues --- 0.28300 0.28519 0.29029 0.32207 0.33949 Eigenvalues --- 0.37910 0.45907 0.47898 0.50122 0.72079 Eigenvalues --- 0.75982 RFO step: Lambda=-3.78460760D-04 EMin= 2.44362596D-04 Quartic linear search produced a step of 0.03467. Iteration 1 RMS(Cart)= 0.06555818 RMS(Int)= 0.00106092 Iteration 2 RMS(Cart)= 0.00179456 RMS(Int)= 0.00020335 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00020335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20477 0.00042 -0.00077 0.00467 0.00385 3.20862 R2 2.75184 0.00020 -0.00007 0.00034 0.00027 2.75210 R3 3.55268 0.00019 0.00100 -0.00192 -0.00098 3.55170 R4 2.73204 0.00034 0.00036 0.00123 0.00162 2.73367 R5 2.79623 0.00287 0.00180 0.00265 0.00450 2.80074 R6 2.84740 0.00011 -0.00014 0.00040 0.00020 2.84760 R7 2.52386 0.00052 -0.00016 0.00160 0.00144 2.52530 R8 2.89093 0.00019 -0.00023 0.00125 0.00111 2.89204 R9 2.51942 0.00044 -0.00018 0.00073 0.00055 2.51996 R10 2.09047 -0.00055 0.00025 -0.00383 -0.00358 2.08689 R11 2.81805 0.00203 -0.00029 0.00898 0.00868 2.82673 R12 2.09542 -0.00022 0.00030 -0.00282 -0.00252 2.09291 R13 2.84428 0.00244 -0.00025 0.00955 0.00932 2.85360 R14 2.04769 -0.00008 0.00020 0.00091 0.00111 2.04880 R15 2.55052 -0.00667 0.00035 -0.02175 -0.02140 2.52912 R16 2.03989 -0.00021 0.00005 0.00109 0.00115 2.04104 R17 2.04262 -0.00003 0.00009 -0.00052 -0.00043 2.04219 R18 2.04100 -0.00014 0.00009 -0.00065 -0.00056 2.04044 R19 2.04396 -0.00013 0.00010 -0.00075 -0.00065 2.04331 R20 2.04436 -0.00004 0.00009 -0.00072 -0.00063 2.04373 A1 1.94321 -0.00018 0.00058 0.00320 0.00403 1.94724 A2 1.68882 -0.00008 -0.00116 -0.00054 -0.00197 1.68685 A3 1.86140 -0.00010 -0.00005 0.00302 0.00302 1.86442 A4 2.04179 -0.00031 0.00175 -0.00160 0.00004 2.04183 A5 1.96097 0.00004 -0.00015 -0.00014 -0.00137 1.95959 A6 2.18549 -0.00026 0.00025 -0.00051 0.00013 2.18561 A7 2.13673 0.00022 -0.00011 0.00058 0.00085 2.13758 A8 1.96189 -0.00137 -0.00040 -0.00426 -0.00567 1.95622 A9 2.18987 0.00088 0.00041 0.00248 0.00309 2.19296 A10 2.13138 0.00049 0.00000 0.00212 0.00233 2.13371 A11 1.80696 -0.00026 -0.00108 -0.02052 -0.02179 1.78517 A12 1.92106 0.00003 -0.00127 0.01069 0.00937 1.93043 A13 1.82253 0.00007 0.00044 0.00192 0.00260 1.82513 A14 1.98489 -0.00027 0.00074 -0.00287 -0.00185 1.98304 A15 1.93529 0.00011 0.00089 0.01402 0.01462 1.94991 A16 1.97800 0.00029 0.00013 -0.00415 -0.00406 1.97394 A17 1.85833 0.00016 0.00057 0.00255 0.00306 1.86139 A18 1.80588 -0.00024 -0.00257 -0.00103 -0.00366 1.80222 A19 1.89694 -0.00029 0.00030 0.00419 0.00467 1.90161 A20 1.99568 -0.00056 0.00133 0.00213 0.00375 1.99943 A21 1.89404 0.00015 -0.00112 -0.00897 -0.01045 1.88359 A22 2.00346 0.00072 0.00136 0.00210 0.00350 2.00695 A23 2.06952 0.00022 -0.00112 -0.00177 -0.00279 2.06673 A24 2.02819 0.00027 0.00060 0.00046 0.00085 2.02904 A25 2.18484 -0.00049 0.00051 0.00113 0.00175 2.18658 A26 2.00268 0.00137 -0.00046 0.00489 0.00417 2.00685 A27 2.08150 -0.00021 -0.00044 -0.00505 -0.00548 2.07602 A28 2.19808 -0.00115 0.00097 0.00100 0.00199 2.20007 A29 2.15485 0.00002 0.00061 -0.00088 -0.00027 2.15457 A30 2.16051 -0.00020 0.00049 -0.00328 -0.00279 2.15771 A31 1.96781 0.00019 -0.00109 0.00416 0.00306 1.97088 A32 2.15709 -0.00028 0.00042 -0.00359 -0.00317 2.15392 A33 2.15675 0.00007 0.00069 -0.00057 0.00011 2.15686 A34 1.96934 0.00021 -0.00111 0.00417 0.00306 1.97240 D1 -1.89111 0.00009 -0.00069 0.01857 0.01787 -1.87324 D2 0.04378 -0.00012 -0.00111 0.02255 0.02141 0.06519 D3 1.03225 0.00060 0.00168 -0.00152 -0.00029 1.03196 D4 -3.12328 0.00015 0.00121 -0.01134 -0.01037 -3.13364 D5 -0.99468 0.00055 0.00095 -0.00947 -0.00863 -1.00331 D6 3.03419 0.00035 0.00184 0.00253 0.00411 3.03830 D7 -1.12134 -0.00010 0.00137 -0.00729 -0.00597 -1.12731 D8 1.00726 0.00029 0.00111 -0.00542 -0.00423 1.00303 D9 -1.08487 -0.00115 0.00116 -0.01620 -0.01461 -1.09948 D10 3.08902 -0.00047 0.00062 -0.01928 -0.01848 3.07053 D11 0.95236 -0.00103 0.00031 -0.02325 -0.02287 0.92949 D12 0.07969 0.00001 0.00387 0.07401 0.07781 0.15750 D13 -3.07258 0.00052 0.00471 0.10960 0.11426 -2.95831 D14 -3.05891 -0.00021 0.00385 0.10097 0.10474 -2.95417 D15 0.07201 0.00030 0.00469 0.13656 0.14120 0.21321 D16 -1.13141 -0.00051 -0.00361 -0.05542 -0.05895 -1.19037 D17 3.06740 -0.00024 -0.00177 -0.05372 -0.05553 3.01186 D18 0.81413 -0.00050 -0.00327 -0.05784 -0.06123 0.75290 D19 2.00728 -0.00029 -0.00359 -0.08151 -0.08503 1.92225 D20 -0.07709 -0.00002 -0.00175 -0.07982 -0.08161 -0.15871 D21 -2.33036 -0.00029 -0.00325 -0.08393 -0.08731 -2.41767 D22 0.00287 0.00008 -0.00090 -0.00465 -0.00557 -0.00269 D23 -3.13148 0.00008 -0.00090 -0.00441 -0.00532 -3.13680 D24 -3.13544 -0.00016 -0.00092 0.02488 0.02398 -3.11146 D25 0.01339 -0.00016 -0.00092 0.02513 0.02422 0.03762 D26 1.10742 0.00074 -0.00367 -0.04330 -0.04697 1.06045 D27 3.09017 0.00025 -0.00572 -0.04186 -0.04755 3.04263 D28 -0.93174 0.00091 -0.00377 -0.04503 -0.04877 -0.98051 D29 -2.02391 0.00024 -0.00448 -0.07753 -0.08200 -2.10591 D30 -0.04115 -0.00025 -0.00653 -0.07609 -0.08259 -0.12374 D31 2.22012 0.00042 -0.00459 -0.07926 -0.08381 2.13631 D32 -3.13173 -0.00026 -0.00022 -0.01132 -0.01163 3.13983 D33 0.01283 -0.00029 -0.00014 -0.01422 -0.01444 -0.00161 D34 -0.00179 0.00029 0.00069 0.02749 0.02827 0.02648 D35 -3.14041 0.00025 0.00077 0.02460 0.02546 -3.11496 D36 -2.06147 -0.00011 0.00208 -0.00643 -0.00442 -2.06589 D37 1.04385 -0.00020 0.00166 -0.01137 -0.00969 1.03417 D38 2.28617 0.00010 0.00274 0.01029 0.01322 2.29939 D39 -0.89169 0.00002 0.00231 0.00535 0.00796 -0.88373 D40 0.02922 0.00013 0.00090 0.00556 0.00644 0.03567 D41 3.13455 0.00004 0.00047 0.00062 0.00118 3.13573 D42 -1.10247 0.00015 0.00288 -0.00510 -0.00226 -1.10473 D43 1.99564 0.00021 0.00412 0.01467 0.01881 2.01446 D44 0.91173 0.00027 0.00312 -0.00466 -0.00177 0.90997 D45 -2.27333 0.00033 0.00437 0.01512 0.01931 -2.25403 D46 -3.11450 0.00022 0.00506 -0.00786 -0.00290 -3.11740 D47 -0.01638 0.00029 0.00630 0.01192 0.01817 0.00179 D48 -0.00301 0.00014 -0.00258 0.01835 0.01582 0.01281 D49 -3.09776 0.00003 -0.00384 -0.00280 -0.00678 -3.10454 D50 3.09961 0.00006 -0.00306 0.01297 0.01004 3.10965 D51 0.00486 -0.00005 -0.00432 -0.00818 -0.01256 -0.00769 Item Value Threshold Converged? Maximum Force 0.006666 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.263371 0.001800 NO RMS Displacement 0.065534 0.001200 NO Predicted change in Energy=-2.140832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.310239 -0.012101 -0.332060 2 8 0 -1.076779 -1.294311 -1.139096 3 8 0 -0.404286 1.229006 -1.088212 4 6 0 -1.467806 -1.254704 1.698738 5 6 0 -2.027872 -2.298379 0.807870 6 6 0 -1.538931 0.119290 1.084096 7 1 0 -1.248850 0.929284 1.776427 8 6 0 -2.332758 -1.757734 -0.591015 9 1 0 -2.660284 -2.524789 -1.319678 10 6 0 -2.856467 0.360302 0.418097 11 1 0 -3.380930 1.284879 0.631485 12 6 0 -3.266531 -0.580530 -0.440897 13 1 0 -4.171393 -0.552592 -1.029959 14 6 0 -0.922475 -1.476733 2.898361 15 1 0 -0.838881 -2.458522 3.342178 16 1 0 -0.525474 -0.695083 3.528668 17 6 0 -2.280548 -3.561323 1.153368 18 1 0 -2.691908 -4.293882 0.472712 19 1 0 -2.095988 -3.959414 2.141849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697927 0.000000 3 O 1.456351 2.611889 0.000000 4 C 2.647294 2.864922 3.881621 0.000000 5 C 3.078437 2.388181 4.321296 1.482085 0.000000 6 C 1.879480 2.674778 2.690318 1.506885 2.482032 7 H 2.492572 3.670730 3.001546 2.196311 3.458726 8 C 2.684190 1.446595 3.589822 2.498830 1.530402 9 H 3.579343 2.013497 4.385667 3.485105 2.231068 10 C 2.680428 2.886154 3.006127 2.485290 2.811953 11 H 3.469830 3.885395 3.438152 3.353887 3.834268 12 C 3.012410 2.406653 3.447590 2.875406 2.458597 13 H 3.960770 3.184132 4.167562 3.904886 3.319649 14 C 3.599389 4.044521 4.845855 1.336330 2.503429 15 H 4.445724 4.636141 5.780579 2.132045 2.803937 16 H 3.926578 4.738252 5.003238 2.133028 3.497213 17 C 4.322684 3.441482 5.611800 2.505687 1.333508 18 H 4.965245 3.768818 6.178348 3.498309 2.129626 19 H 4.989029 4.348122 6.341518 2.811835 2.131473 6 7 8 9 10 6 C 0.000000 7 H 1.104337 0.000000 8 C 2.638063 3.741618 0.000000 9 H 3.745225 4.848570 1.107518 0.000000 10 C 1.495841 2.180191 2.403884 3.373737 0.000000 11 H 2.226301 2.446039 3.442480 4.340500 1.084176 12 C 2.408309 3.356650 1.510058 2.218092 1.338353 13 H 3.442457 4.314280 2.241789 2.501390 2.158535 14 C 2.493765 2.674729 3.774070 4.680839 3.642353 15 H 3.497730 3.754581 4.265299 5.005477 4.535049 16 H 2.768796 2.496436 4.622476 5.604614 4.027781 17 C 3.755224 4.649533 2.509688 2.708239 4.031309 18 H 4.602089 5.573468 2.773544 2.518601 4.657412 19 H 4.250292 4.974992 3.517385 3.789294 4.712706 11 12 13 14 15 11 H 0.000000 12 C 2.154725 0.000000 13 H 2.600293 1.080070 0.000000 14 C 4.336960 4.177131 5.180850 0.000000 15 H 5.274743 4.871549 5.818401 1.080681 0.000000 16 H 4.524107 4.825346 5.839016 1.079756 1.800755 17 C 4.996887 3.521217 4.170693 3.038894 2.843495 18 H 5.623391 3.867021 4.294664 4.117159 3.877640 19 H 5.606682 4.411077 5.096480 2.848359 2.296472 16 17 18 19 16 H 0.000000 17 C 4.115539 0.000000 18 H 5.194579 1.081273 0.000000 19 H 3.878871 1.081496 1.803609 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 -1.372865 0.459817 -0.735295 2 8 0 -0.607885 -1.020668 -1.060750 3 8 0 -2.736362 0.265254 -0.262032 4 6 0 1.058267 0.943140 0.194310 5 6 0 1.532077 -0.405449 -0.197340 6 6 0 -0.336180 0.915311 0.764790 7 1 0 -0.662503 1.883835 1.183161 8 6 0 0.414851 -1.449309 -0.131817 9 1 0 0.697981 -2.450956 -0.510149 10 6 0 -0.523825 -0.226513 1.712720 11 1 0 -0.976894 -0.027137 2.677300 12 6 0 -0.154767 -1.433143 1.266593 13 1 0 -0.250004 -2.365702 1.803076 14 6 0 1.747770 2.077373 0.039788 15 1 0 2.737492 2.118648 -0.392205 16 1 0 1.378634 3.047016 0.338793 17 6 0 2.781059 -0.720548 -0.542303 18 1 0 3.087843 -1.719268 -0.820861 19 1 0 3.591763 -0.005374 -0.572589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654552 0.9843051 0.8628980 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 351.2780023810 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999496 -0.030352 -0.000055 -0.009334 Ang= -3.64 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) = -0.339682364922E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9990 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 0.000322012 0.000595603 -0.000719710 2 8 -0.000524568 -0.000348832 0.000711466 3 8 -0.000119694 -0.000182549 0.000090306 4 6 0.000586779 0.001661239 0.000803671 5 6 -0.000924377 -0.002799341 -0.000791643 6 6 -0.000762429 0.000627821 0.000360703 7 1 0.000222470 0.000106856 0.000051667 8 6 0.000014415 0.000904031 -0.000337509 9 1 -0.000018531 -0.000148188 -0.000012256 10 6 0.002686700 0.004147271 0.003742815 11 1 0.000077148 0.000072454 0.000052572 12 6 -0.001274168 -0.005033116 -0.003386079 13 1 -0.000038708 0.000156309 0.000024021 14 6 -0.000616082 -0.000198870 -0.000515984 15 1 -0.000185949 0.000006671 0.000014072 16 1 0.000091995 -0.000041709 0.000023101 17 6 0.000381992 0.000496032 -0.000094070 18 1 -0.000049308 -0.000033878 -0.000003717 19 1 0.000130302 0.000012195 -0.000013425 ------------------------------------------------------------------- Cartesian Forces: Max 0.005033116 RMS 0.001292128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005436590 RMS 0.000642513 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 4 5 DE= -2.55D-05 DEPred=-2.14D-04 R= 1.19D-01 Trust test= 1.19D-01 RLast= 3.44D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00057 0.00834 0.00879 0.01172 0.01349 Eigenvalues --- 0.01685 0.01739 0.01875 0.02330 0.03196 Eigenvalues --- 0.03804 0.04096 0.04502 0.04928 0.05187 Eigenvalues --- 0.05374 0.05522 0.07677 0.08323 0.08639 Eigenvalues --- 0.08675 0.08746 0.09251 0.09730 0.10393 Eigenvalues --- 0.11793 0.12476 0.13851 0.14691 0.15987 Eigenvalues --- 0.17175 0.21515 0.24520 0.24862 0.25914 Eigenvalues --- 0.27026 0.27384 0.27626 0.27866 0.28209 Eigenvalues --- 0.28313 0.28524 0.29016 0.32708 0.33744 Eigenvalues --- 0.37772 0.45829 0.47409 0.56393 0.72073 Eigenvalues --- 0.75664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.62154060D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52877 0.47123 Iteration 1 RMS(Cart)= 0.14368183 RMS(Int)= 0.01139810 Iteration 2 RMS(Cart)= 0.01900885 RMS(Int)= 0.00123593 Iteration 3 RMS(Cart)= 0.00024579 RMS(Int)= 0.00122786 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00122786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20862 0.00062 -0.00181 0.00778 0.00668 3.21530 R2 2.75210 -0.00019 -0.00013 0.00050 0.00038 2.75248 R3 3.55170 0.00045 0.00046 0.01026 0.01094 3.56264 R4 2.73367 -0.00039 -0.00077 0.00390 0.00334 2.73701 R5 2.80074 0.00200 -0.00212 0.02185 0.01981 2.82055 R6 2.84760 0.00022 -0.00010 -0.00152 -0.00154 2.84606 R7 2.52530 -0.00068 -0.00068 0.00013 -0.00055 2.52475 R8 2.89204 0.00008 -0.00053 0.00415 0.00362 2.89567 R9 2.51996 -0.00057 -0.00026 -0.00336 -0.00362 2.51634 R10 2.08689 0.00017 0.00169 -0.00388 -0.00219 2.08470 R11 2.82673 -0.00118 -0.00409 0.00773 0.00323 2.82996 R12 2.09291 0.00012 0.00119 -0.00161 -0.00042 2.09248 R13 2.85360 -0.00088 -0.00439 0.01388 0.00918 2.86278 R14 2.04880 0.00003 -0.00052 0.00207 0.00155 2.05035 R15 2.52912 0.00544 0.01008 -0.02669 -0.01743 2.51169 R16 2.04104 0.00002 -0.00054 0.00262 0.00208 2.04312 R17 2.04219 -0.00001 0.00020 -0.00018 0.00002 2.04221 R18 2.04044 0.00002 0.00026 -0.00022 0.00004 2.04048 R19 2.04331 0.00004 0.00031 0.00036 0.00067 2.04398 R20 2.04373 0.00001 0.00030 -0.00027 0.00003 2.04376 A1 1.94724 0.00020 -0.00190 0.00056 -0.00047 1.94677 A2 1.68685 0.00013 0.00093 0.00604 0.00624 1.69309 A3 1.86442 -0.00011 -0.00142 -0.00645 -0.00770 1.85672 A4 2.04183 0.00071 -0.00002 -0.00397 -0.00532 2.03651 A5 1.95959 0.00073 0.00065 0.02458 0.01922 1.97881 A6 2.18561 -0.00103 -0.00006 -0.02022 -0.01803 2.16758 A7 2.13758 0.00029 -0.00040 -0.00302 -0.00124 2.13633 A8 1.95622 -0.00037 0.00267 -0.01192 -0.01492 1.94130 A9 2.19296 -0.00006 -0.00146 0.00693 0.00780 2.20076 A10 2.13371 0.00044 -0.00110 0.00580 0.00708 2.14079 A11 1.78517 -0.00022 0.01027 0.02165 0.03033 1.81551 A12 1.93043 0.00021 -0.00441 -0.00791 -0.01194 1.91849 A13 1.82513 -0.00012 -0.00122 -0.00421 -0.00436 1.82078 A14 1.98304 0.00032 0.00087 0.00008 0.00257 1.98562 A15 1.94991 -0.00014 -0.00689 -0.02292 -0.03078 1.91913 A16 1.97394 -0.00010 0.00191 0.01359 0.01501 1.98895 A17 1.86139 -0.00009 -0.00144 -0.03292 -0.03602 1.82537 A18 1.80222 0.00027 0.00173 -0.00655 -0.00454 1.79768 A19 1.90161 -0.00028 -0.00220 -0.00263 -0.00351 1.89810 A20 1.99943 -0.00019 -0.00177 0.00024 -0.00025 1.99918 A21 1.88359 0.00028 0.00492 0.03236 0.03611 1.91970 A22 2.00695 -0.00001 -0.00165 0.00325 0.00079 2.00774 A23 2.06673 0.00006 0.00132 -0.00278 -0.00097 2.06576 A24 2.02904 -0.00035 -0.00040 -0.00516 -0.00653 2.02251 A25 2.18658 0.00029 -0.00082 0.00805 0.00774 2.19432 A26 2.00685 -0.00026 -0.00196 0.01959 0.01687 2.02372 A27 2.07602 0.00029 0.00258 -0.01787 -0.01491 2.06112 A28 2.20007 -0.00004 -0.00094 -0.00121 -0.00175 2.19832 A29 2.15457 -0.00014 0.00013 0.00364 0.00377 2.15834 A30 2.15771 0.00014 0.00132 -0.00039 0.00093 2.15864 A31 1.97088 0.00000 -0.00144 -0.00326 -0.00470 1.96617 A32 2.15392 0.00006 0.00149 -0.00358 -0.00209 2.15183 A33 2.15686 -0.00008 -0.00005 0.00302 0.00297 2.15983 A34 1.97240 0.00002 -0.00144 0.00056 -0.00088 1.97152 D1 -1.87324 0.00006 -0.00842 -0.01663 -0.02510 -1.89834 D2 0.06519 0.00005 -0.01009 -0.02081 -0.03086 0.03432 D3 1.03196 -0.00061 0.00014 -0.00796 -0.00964 1.02233 D4 -3.13364 -0.00025 0.00489 0.00071 0.00495 -3.12870 D5 -1.00331 -0.00032 0.00407 0.01015 0.01383 -0.98948 D6 3.03830 -0.00036 -0.00193 -0.00675 -0.00983 3.02847 D7 -1.12731 -0.00001 0.00281 0.00191 0.00475 -1.12255 D8 1.00303 -0.00008 0.00200 0.01135 0.01364 1.01666 D9 -1.09948 -0.00002 0.00689 -0.01744 -0.00852 -1.10800 D10 3.07053 0.00010 0.00871 0.00049 0.00956 3.08010 D11 0.92949 0.00011 0.01078 0.00166 0.01290 0.94238 D12 0.15750 -0.00018 -0.03666 -0.16404 -0.20072 -0.04321 D13 -2.95831 -0.00035 -0.05384 -0.19942 -0.25393 3.07094 D14 -2.95417 -0.00005 -0.04936 -0.21398 -0.26265 3.06637 D15 0.21321 -0.00022 -0.06654 -0.24936 -0.31586 -0.10266 D16 -1.19037 0.00062 0.02778 0.11348 0.14237 -1.04800 D17 3.01186 0.00034 0.02617 0.10943 0.13618 -3.13514 D18 0.75290 0.00032 0.02885 0.11083 0.14026 0.89316 D19 1.92225 0.00047 0.04007 0.16147 0.20270 2.12495 D20 -0.15871 0.00019 0.03846 0.15743 0.19652 0.03781 D21 -2.41767 0.00017 0.04114 0.15883 0.20060 -2.21707 D22 -0.00269 -0.00021 0.00262 -0.00327 -0.00138 -0.00407 D23 -3.13680 -0.00013 0.00251 -0.00231 -0.00054 -3.13734 D24 -3.11146 -0.00008 -0.01130 -0.05844 -0.06901 3.10272 D25 0.03762 0.00000 -0.01141 -0.05749 -0.06816 -0.03055 D26 1.06045 -0.00028 0.02213 0.12619 0.14660 1.20705 D27 3.04263 -0.00011 0.02241 0.09763 0.11893 -3.12163 D28 -0.98051 -0.00004 0.02298 0.13002 0.15205 -0.82846 D29 -2.10591 -0.00013 0.03864 0.16022 0.19770 -1.90821 D30 -0.12374 0.00004 0.03892 0.13166 0.17003 0.04629 D31 2.13631 0.00011 0.03949 0.16404 0.20316 2.33947 D32 3.13983 0.00005 0.00548 -0.00232 0.00380 -3.13955 D33 -0.00161 -0.00002 0.00681 -0.00925 -0.00180 -0.00341 D34 0.02648 -0.00012 -0.01332 -0.04085 -0.05482 -0.02834 D35 -3.11496 -0.00019 -0.01200 -0.04778 -0.06042 3.10781 D36 -2.06589 -0.00010 0.00208 0.01497 0.01641 -2.04949 D37 1.03417 -0.00009 0.00456 0.01794 0.02283 1.05700 D38 2.29939 0.00027 -0.00623 0.00178 -0.00341 2.29598 D39 -0.88373 0.00028 -0.00375 0.00474 0.00302 -0.88071 D40 0.03567 0.00002 -0.00304 0.01010 0.00724 0.04291 D41 3.13573 0.00003 -0.00056 0.01307 0.01367 -3.13379 D42 -1.10473 0.00033 0.00106 0.02233 0.02297 -1.08176 D43 2.01446 0.00016 -0.00887 0.04534 0.03688 2.05134 D44 0.90997 0.00021 0.00083 -0.00056 -0.00229 0.90768 D45 -2.25403 0.00005 -0.00910 0.02244 0.01161 -2.24241 D46 -3.11740 0.00019 0.00137 0.03039 0.03056 -3.08684 D47 0.00179 0.00003 -0.00856 0.05339 0.04447 0.04626 D48 0.01281 -0.00003 -0.00746 -0.03501 -0.04283 -0.03002 D49 -3.10454 0.00014 0.00319 -0.05969 -0.05782 3.12083 D50 3.10965 -0.00003 -0.00473 -0.03214 -0.03613 3.07352 D51 -0.00769 0.00014 0.00592 -0.05682 -0.05112 -0.05882 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.658099 0.001800 NO RMS Displacement 0.159552 0.001200 NO Predicted change in Energy=-2.528382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.308632 -0.109997 -0.425976 2 8 0 -1.192716 -1.344842 -1.193130 3 8 0 -0.361254 1.134064 -1.181674 4 6 0 -1.493549 -1.244322 1.697128 5 6 0 -2.006465 -2.317613 0.795612 6 6 0 -1.460502 0.114961 1.049431 7 1 0 -1.076288 0.912121 1.708150 8 6 0 -2.432434 -1.746230 -0.560882 9 1 0 -2.841400 -2.494498 -1.267240 10 6 0 -2.792023 0.421640 0.436519 11 1 0 -3.244851 1.385673 0.643407 12 6 0 -3.295429 -0.517875 -0.357509 13 1 0 -4.248107 -0.474944 -0.866911 14 6 0 -1.130775 -1.440896 2.967859 15 1 0 -1.179290 -2.400180 3.463150 16 1 0 -0.764215 -0.657298 3.614019 17 6 0 -2.071562 -3.616733 1.080537 18 1 0 -2.451172 -4.357686 0.390027 19 1 0 -1.747737 -4.042682 2.020415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.701461 0.000000 3 O 1.456549 2.614657 0.000000 4 C 2.682964 2.907610 3.902090 0.000000 5 C 3.041132 2.358721 4.304701 1.492571 0.000000 6 C 1.885268 2.689203 2.687888 1.506072 2.505975 7 H 2.487673 3.677617 2.985233 2.196468 3.482691 8 C 2.684397 1.448361 3.601563 2.496402 1.532320 9 H 3.578894 2.011308 4.396010 3.488140 2.232435 10 C 2.682120 2.886866 3.005783 2.459796 2.872204 11 H 3.464389 3.878123 3.421894 3.330804 3.907825 12 C 3.015296 2.409054 3.466631 2.827725 2.496032 13 H 3.980838 3.193518 4.218484 3.841071 3.344305 14 C 3.737021 4.162559 4.943805 1.336040 2.500824 15 H 4.596551 4.774396 5.893593 2.133917 2.794064 16 H 4.102275 4.874937 5.135175 2.133307 3.499035 17 C 4.204129 3.332180 5.532886 2.518456 1.331591 18 H 4.826924 3.628681 6.082541 3.509785 2.127008 19 H 4.849934 4.232406 6.242948 2.828417 2.131418 6 7 8 9 10 6 C 0.000000 7 H 1.103176 0.000000 8 C 2.646089 3.748929 0.000000 9 H 3.752748 4.855268 1.107295 0.000000 10 C 1.497551 2.191202 2.413249 3.377734 0.000000 11 H 2.227884 2.461828 3.452412 4.343854 1.084996 12 C 2.397273 3.352077 1.514919 2.222789 1.329129 13 H 3.433816 4.314548 2.237519 2.493529 2.150110 14 C 2.491943 2.669555 3.773534 4.687471 3.554781 15 H 3.497292 3.749929 4.265074 5.014788 4.441179 16 H 2.767366 2.488534 4.625854 5.613974 3.920793 17 C 3.781521 4.679208 2.514611 2.713692 4.152382 18 H 4.628262 5.603447 2.779259 2.523942 4.791690 19 H 4.279171 5.009832 3.522158 3.794951 4.850714 11 12 13 14 15 11 H 0.000000 12 C 2.151252 0.000000 13 H 2.597975 1.081170 0.000000 14 C 4.226333 4.073790 5.035503 0.000000 15 H 5.152686 4.755896 5.645671 1.080690 0.000000 16 H 4.376279 4.711636 5.678864 1.079776 1.797967 17 C 5.156720 3.628877 4.289609 3.030071 2.820106 18 H 5.803473 4.001966 4.459210 4.110514 3.859223 19 H 5.796942 4.524836 5.226591 2.836825 2.258855 16 17 18 19 16 H 0.000000 17 C 4.109252 0.000000 18 H 5.189684 1.081628 0.000000 19 H 3.868813 1.081511 1.803390 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 -1.344994 0.327563 -0.843869 2 8 0 -0.630638 -1.216599 -0.828822 3 8 0 -2.724001 0.283452 -0.377038 4 6 0 1.094502 0.934521 0.093549 5 6 0 1.507618 -0.476696 -0.162511 6 6 0 -0.330317 1.064097 0.564032 7 1 0 -0.644482 2.105272 0.749101 8 6 0 0.380028 -1.455868 0.180660 9 1 0 0.635351 -2.522675 0.029548 10 6 0 -0.573462 0.141266 1.718122 11 1 0 -1.060457 0.539037 2.602334 12 6 0 -0.200260 -1.121837 1.539581 13 1 0 -0.282661 -1.917048 2.267440 14 6 0 1.903740 1.989419 -0.038086 15 1 0 2.938724 1.916439 -0.340367 16 1 0 1.597072 3.006930 0.153076 17 6 0 2.679318 -0.874050 -0.654817 18 1 0 2.930722 -1.912316 -0.824276 19 1 0 3.475741 -0.196588 -0.931262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6432760 0.9734880 0.8718722 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 350.9885295433 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996745 0.078854 0.002576 0.016587 Ang= 9.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331507154786E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 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 -0.001641792 -0.000610378 0.000994083 2 8 0.000091589 0.002084486 0.000221514 3 8 -0.000100744 -0.000281013 -0.000037277 4 6 -0.000981089 -0.004525947 0.000392430 5 6 -0.001029243 0.008002449 0.000575422 6 6 0.000632663 -0.001716271 -0.003496748 7 1 -0.000471274 0.000379721 0.000217872 8 6 0.001679997 0.001821932 0.001185012 9 1 -0.000999192 0.000136431 0.000376747 10 6 0.008593050 0.011315364 0.010637467 11 1 -0.000225185 -0.000368668 0.000462714 12 6 -0.006441606 -0.016942926 -0.010182602 13 1 0.000376478 0.000735258 -0.001169689 14 6 0.000773271 0.000164198 -0.000221288 15 1 0.000382402 -0.000192834 -0.000465156 16 1 -0.000311996 0.000264207 0.000077801 17 6 -0.000228553 -0.000363656 0.000366289 18 1 0.000103394 -0.000090421 -0.000080064 19 1 -0.000202171 0.000188067 0.000145474 ------------------------------------------------------------------- Cartesian Forces: Max 0.016942926 RMS 0.003910595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014938178 RMS 0.001800105 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 8.18D-04 DEPred=-2.53D-04 R=-3.23D+00 Trust test=-3.23D+00 RLast= 8.13D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81277. Iteration 1 RMS(Cart)= 0.12445904 RMS(Int)= 0.00526159 Iteration 2 RMS(Cart)= 0.00853805 RMS(Int)= 0.00019965 Iteration 3 RMS(Cart)= 0.00004790 RMS(Int)= 0.00019750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21530 -0.00089 -0.00543 0.00000 -0.00553 3.20976 R2 2.75248 -0.00022 -0.00031 0.00000 -0.00031 2.75217 R3 3.56264 -0.00155 -0.00889 0.00000 -0.00892 3.55372 R4 2.73701 -0.00006 -0.00271 0.00000 -0.00275 2.73426 R5 2.82055 -0.00346 -0.01610 0.00000 -0.01613 2.80442 R6 2.84606 0.00018 0.00125 0.00000 0.00126 2.84732 R7 2.52475 -0.00038 0.00044 0.00000 0.00044 2.52519 R8 2.89567 -0.00128 -0.00295 0.00000 -0.00297 2.89270 R9 2.51634 0.00037 0.00294 0.00000 0.00294 2.51929 R10 2.08470 0.00024 0.00178 0.00000 0.00178 2.08648 R11 2.82996 -0.00253 -0.00263 0.00000 -0.00256 2.82740 R12 2.09248 0.00004 0.00034 0.00000 0.00034 2.09283 R13 2.86278 -0.00535 -0.00746 0.00000 -0.00743 2.85535 R14 2.05035 -0.00015 -0.00126 0.00000 -0.00126 2.04909 R15 2.51169 0.01494 0.01417 0.00000 0.01429 2.52598 R16 2.04312 0.00025 -0.00169 0.00000 -0.00169 2.04143 R17 2.04221 -0.00006 -0.00001 0.00000 -0.00001 2.04219 R18 2.04048 0.00013 -0.00003 0.00000 -0.00003 2.04045 R19 2.04398 0.00008 -0.00054 0.00000 -0.00054 2.04344 R20 2.04376 -0.00001 -0.00002 0.00000 -0.00002 2.04374 A1 1.94677 0.00017 0.00038 0.00000 0.00023 1.94700 A2 1.69309 0.00095 -0.00507 0.00000 -0.00494 1.68815 A3 1.85672 0.00015 0.00626 0.00000 0.00623 1.86295 A4 2.03651 0.00021 0.00432 0.00000 0.00452 2.04103 A5 1.97881 -0.00098 -0.01562 0.00000 -0.01467 1.96414 A6 2.16758 0.00075 0.01466 0.00000 0.01432 2.18190 A7 2.13633 0.00024 0.00101 0.00000 0.00067 2.13700 A8 1.94130 0.00331 0.01212 0.00000 0.01308 1.95439 A9 2.20076 -0.00217 -0.00634 0.00000 -0.00672 2.19404 A10 2.14079 -0.00116 -0.00575 0.00000 -0.00614 2.13465 A11 1.81551 0.00009 -0.02465 0.00000 -0.02441 1.79110 A12 1.91849 0.00033 0.00970 0.00000 0.00965 1.92814 A13 1.82078 0.00000 0.00354 0.00000 0.00336 1.82413 A14 1.98562 0.00014 -0.00209 0.00000 -0.00236 1.98325 A15 1.91913 0.00021 0.02502 0.00000 0.02520 1.94433 A16 1.98895 -0.00071 -0.01220 0.00000 -0.01212 1.97682 A17 1.82537 -0.00070 0.02928 0.00000 0.02954 1.85491 A18 1.79768 0.00071 0.00369 0.00000 0.00365 1.80133 A19 1.89810 0.00101 0.00285 0.00000 0.00264 1.90075 A20 1.99918 0.00111 0.00020 0.00000 -0.00001 1.99918 A21 1.91970 -0.00025 -0.02935 0.00000 -0.02917 1.89053 A22 2.00774 -0.00169 -0.00064 0.00000 -0.00052 2.00723 A23 2.06576 0.00055 0.00079 0.00000 0.00071 2.06647 A24 2.02251 -0.00110 0.00531 0.00000 0.00546 2.02797 A25 2.19432 0.00055 -0.00629 0.00000 -0.00637 2.18795 A26 2.02372 -0.00244 -0.01371 0.00000 -0.01357 2.01014 A27 2.06112 0.00135 0.01212 0.00000 0.01206 2.07317 A28 2.19832 0.00109 0.00142 0.00000 0.00136 2.19968 A29 2.15834 -0.00035 -0.00306 0.00000 -0.00306 2.15528 A30 2.15864 0.00003 -0.00076 0.00000 -0.00076 2.15789 A31 1.96617 0.00033 0.00382 0.00000 0.00382 1.97000 A32 2.15183 0.00015 0.00170 0.00000 0.00170 2.15353 A33 2.15983 -0.00025 -0.00241 0.00000 -0.00241 2.15742 A34 1.97152 0.00009 0.00072 0.00000 0.00072 1.97224 D1 -1.89834 -0.00006 0.02040 0.00000 0.02041 -1.87793 D2 0.03432 0.00060 0.02509 0.00000 0.02509 0.05941 D3 1.02233 -0.00086 0.00783 0.00000 0.00815 1.03047 D4 -3.12870 -0.00047 -0.00402 0.00000 -0.00391 -3.13261 D5 -0.98948 -0.00113 -0.01124 0.00000 -0.01118 -1.00066 D6 3.02847 -0.00027 0.00799 0.00000 0.00819 3.03666 D7 -1.12255 0.00012 -0.00386 0.00000 -0.00386 -1.12642 D8 1.01666 -0.00054 -0.01108 0.00000 -0.01114 1.00553 D9 -1.10800 0.00192 0.00692 0.00000 0.00660 -1.10140 D10 3.08010 0.00066 -0.00777 0.00000 -0.00784 3.07226 D11 0.94238 0.00175 -0.01048 0.00000 -0.01056 0.93182 D12 -0.04321 0.00043 0.16314 0.00000 0.16318 0.11997 D13 3.07094 -0.00033 0.20639 0.00000 0.20651 -3.00573 D14 3.06637 0.00092 0.21348 0.00000 0.21340 -3.00342 D15 -0.10266 0.00016 0.25673 0.00000 0.25672 0.15406 D16 -1.04800 0.00048 -0.11571 0.00000 -0.11591 -1.16391 D17 -3.13514 -0.00006 -0.11069 0.00000 -0.11079 3.03726 D18 0.89316 0.00061 -0.11400 0.00000 -0.11411 0.77905 D19 2.12495 -0.00002 -0.16475 0.00000 -0.16493 1.96002 D20 0.03781 -0.00056 -0.15973 0.00000 -0.15981 -0.12200 D21 -2.21707 0.00011 -0.16304 0.00000 -0.16313 -2.38021 D22 -0.00407 0.00019 0.00112 0.00000 0.00124 -0.00283 D23 -3.13734 0.00005 0.00044 0.00000 0.00056 -3.13678 D24 3.10272 0.00071 0.05609 0.00000 0.05597 -3.12450 D25 -0.03055 0.00057 0.05540 0.00000 0.05528 0.02473 D26 1.20705 -0.00156 -0.11915 0.00000 -0.11892 1.08813 D27 -3.12163 -0.00061 -0.09666 0.00000 -0.09651 3.06504 D28 -0.82846 -0.00224 -0.12359 0.00000 -0.12348 -0.95193 D29 -1.90821 -0.00081 -0.16069 0.00000 -0.16051 -2.06873 D30 0.04629 0.00014 -0.13819 0.00000 -0.13811 -0.09182 D31 2.33947 -0.00149 -0.16512 0.00000 -0.16507 2.17439 D32 -3.13955 0.00051 -0.00309 0.00000 -0.00317 3.14046 D33 -0.00341 0.00061 0.00146 0.00000 0.00138 -0.00203 D34 -0.02834 -0.00027 0.04456 0.00000 0.04464 0.01630 D35 3.10781 -0.00017 0.04911 0.00000 0.04919 -3.12619 D36 -2.04949 -0.00019 -0.01334 0.00000 -0.01324 -2.06272 D37 1.05700 -0.00010 -0.01856 0.00000 -0.01861 1.03839 D38 2.29598 -0.00038 0.00277 0.00000 0.00260 2.29858 D39 -0.88071 -0.00029 -0.00245 0.00000 -0.00278 -0.88349 D40 0.04291 -0.00017 -0.00589 0.00000 -0.00592 0.03699 D41 -3.13379 -0.00009 -0.01111 0.00000 -0.01130 3.13810 D42 -1.08176 -0.00007 -0.01867 0.00000 -0.01861 -1.10037 D43 2.05134 -0.00033 -0.02998 0.00000 -0.03004 2.02130 D44 0.90768 -0.00048 0.00186 0.00000 0.00227 0.90994 D45 -2.24241 -0.00074 -0.00944 0.00000 -0.00917 -2.25158 D46 -3.08684 -0.00064 -0.02484 0.00000 -0.02466 -3.11150 D47 0.04626 -0.00090 -0.03614 0.00000 -0.03610 0.01016 D48 -0.03002 -0.00006 0.03481 0.00000 0.03486 0.00484 D49 3.12083 0.00022 0.04699 0.00000 0.04720 -3.11516 D50 3.07352 0.00002 0.02937 0.00000 0.02924 3.10276 D51 -0.05882 0.00031 0.04155 0.00000 0.04158 -0.01723 Item Value Threshold Converged? Maximum Force 0.014938 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.535116 0.001800 NO RMS Displacement 0.129713 0.001200 NO Predicted change in Energy=-3.003906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.309384 -0.029588 -0.350468 2 8 0 -1.098306 -1.303360 -1.150543 3 8 0 -0.395880 1.212265 -1.106368 4 6 0 -1.472840 -1.252311 1.698049 5 6 0 -2.024147 -2.301654 0.805128 6 6 0 -1.524191 0.119644 1.077271 7 1 0 -1.216131 0.927806 1.763604 8 6 0 -2.351868 -1.755295 -0.586736 9 1 0 -2.694700 -2.519040 -1.311763 10 6 0 -2.844762 0.372923 0.421106 11 1 0 -3.355797 1.305387 0.633537 12 6 0 -3.272735 -0.568144 -0.426228 13 1 0 -4.186943 -0.537533 -1.000929 14 6 0 -0.960851 -1.470709 2.912875 15 1 0 -0.901580 -2.449136 3.367895 16 1 0 -0.569142 -0.688877 3.546265 17 6 0 -2.241505 -3.573443 1.140677 18 1 0 -2.646729 -4.307988 0.458378 19 1 0 -2.030908 -3.978285 2.121183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.698533 0.000000 3 O 1.456388 2.612226 0.000000 4 C 2.654262 2.873562 3.885709 0.000000 5 C 3.072148 2.382944 4.318876 1.484037 0.000000 6 C 1.880550 2.677588 2.689830 1.506739 2.487308 7 H 2.491606 3.672090 2.998411 2.196157 3.464243 8 C 2.684330 1.446908 3.591980 2.499185 1.530749 9 H 3.579272 2.013043 4.387413 3.486619 2.231171 10 C 2.680575 2.886194 3.005776 2.480753 2.823870 11 H 3.468581 3.883911 3.434683 3.349706 3.848828 12 C 3.012844 2.406930 3.450904 2.867099 2.465819 13 H 3.964413 3.185679 4.176729 3.893809 3.324403 14 C 3.626382 4.069185 4.865373 1.336276 2.502731 15 H 4.475615 4.665596 5.803500 2.132396 2.801729 16 H 3.960639 4.766299 5.029050 2.133080 3.497416 17 C 4.302966 3.421969 5.599870 2.507820 1.333149 18 H 4.941874 3.743532 6.163436 3.500280 2.129136 19 H 4.966378 4.327720 6.327101 2.814501 2.131464 6 7 8 9 10 6 C 0.000000 7 H 1.104120 0.000000 8 C 2.639956 3.743398 0.000000 9 H 3.747029 4.850237 1.107476 0.000000 10 C 1.496198 2.182346 2.405827 3.374730 0.000000 11 H 2.226581 2.449038 3.444519 4.341368 1.084330 12 C 2.406443 3.356017 1.510988 2.219074 1.336691 13 H 3.441082 4.314579 2.240982 2.499955 2.156981 14 C 2.493194 2.671866 3.776664 4.685381 3.627259 15 H 3.497604 3.751856 4.268941 5.011922 4.519241 16 H 2.767987 2.492015 4.625695 5.609628 4.009050 17 C 3.762639 4.658398 2.510338 2.707695 4.056539 18 H 4.609451 5.582451 2.774066 2.517148 4.685246 19 H 4.259053 4.986126 3.518170 3.788817 4.741901 11 12 13 14 15 11 H 0.000000 12 C 2.154093 0.000000 13 H 2.599738 1.080276 0.000000 14 C 4.317158 4.160413 5.157165 0.000000 15 H 5.253221 4.853440 5.790895 1.080683 0.000000 16 H 4.497390 4.806734 5.812776 1.079760 1.800234 17 C 5.030091 3.542661 4.193800 3.033521 2.831954 18 H 5.660691 3.893692 4.326449 4.113015 3.868613 19 H 5.646734 4.434016 5.121996 2.838967 2.273317 16 17 18 19 16 H 0.000000 17 C 4.111492 0.000000 18 H 5.191279 1.081340 0.000000 19 H 3.871411 1.081498 1.803569 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 -1.367108 0.440443 -0.757170 2 8 0 -0.612098 -1.057377 -1.024582 3 8 0 -2.734340 0.273545 -0.284002 4 6 0 1.065458 0.941029 0.179387 5 6 0 1.527582 -0.419449 -0.191973 6 6 0 -0.335993 0.943897 0.732730 7 1 0 -0.660196 1.928961 1.111703 8 6 0 0.407044 -1.456082 -0.078048 9 1 0 0.684573 -2.472796 -0.418303 10 6 0 -0.535959 -0.163592 1.718677 11 1 0 -0.996633 0.071322 2.671759 12 6 0 -0.166390 -1.384108 1.318046 13 1 0 -0.260743 -2.296130 1.889280 14 6 0 1.779996 2.060480 0.031411 15 1 0 2.780113 2.079831 -0.377572 16 1 0 1.422932 3.039658 0.313538 17 6 0 2.764726 -0.745772 -0.566505 18 1 0 3.061182 -1.752103 -0.828625 19 1 0 3.575225 -0.033579 -0.640750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6616523 0.9816197 0.8641557 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 351.2025782555 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013093 0.000735 0.003439 Ang= 1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997745 -0.065781 -0.001781 -0.013184 Ang= -7.70 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) = -0.340144352053E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9990 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 -0.000050674 0.000321485 -0.000399745 2 8 -0.000400709 0.000074178 0.000653098 3 8 -0.000110326 -0.000189303 0.000069203 4 6 0.000240138 0.000533685 0.000660825 5 6 -0.000878249 -0.000701131 -0.000599073 6 6 -0.000560538 0.000108291 -0.000434990 7 1 0.000075994 0.000168841 0.000066214 8 6 0.000290026 0.001213615 0.000061606 9 1 -0.000217242 -0.000088014 0.000037661 10 6 0.003668701 0.005360366 0.005058277 11 1 0.000019292 -0.000019221 0.000126970 12 6 -0.002018910 -0.007206296 -0.004636952 13 1 0.000049068 0.000269522 -0.000181241 14 6 -0.000300382 -0.000088678 -0.000418567 15 1 -0.000071811 -0.000016324 -0.000071465 16 1 0.000017399 0.000007512 0.000046654 17 6 0.000205633 0.000275440 -0.000037559 18 1 -0.000013954 -0.000055756 -0.000014321 19 1 0.000056545 0.000031787 0.000013405 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206296 RMS 0.001629275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007014293 RMS 0.000770087 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 ITU= 0 -1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00844 0.00963 0.01173 0.01350 Eigenvalues --- 0.01685 0.01778 0.01908 0.02321 0.03211 Eigenvalues --- 0.03809 0.04107 0.04526 0.04976 0.05197 Eigenvalues --- 0.05366 0.05615 0.07677 0.08497 0.08640 Eigenvalues --- 0.08702 0.08761 0.09265 0.09860 0.10446 Eigenvalues --- 0.11809 0.12484 0.14099 0.15234 0.16030 Eigenvalues --- 0.17458 0.21923 0.24523 0.25142 0.25970 Eigenvalues --- 0.27060 0.27621 0.27680 0.28103 0.28209 Eigenvalues --- 0.28315 0.28925 0.29156 0.32623 0.33833 Eigenvalues --- 0.41751 0.45975 0.47324 0.60318 0.72077 Eigenvalues --- 0.75539 RFO step: Lambda=-1.48262654D-04 EMin= 2.50779739D-03 Quartic linear search produced a step of -0.01700. Iteration 1 RMS(Cart)= 0.01053882 RMS(Int)= 0.00003543 Iteration 2 RMS(Cart)= 0.00005418 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20976 0.00030 -0.00002 -0.00289 -0.00290 3.20686 R2 2.75217 -0.00019 0.00000 -0.00028 -0.00028 2.75189 R3 3.55372 0.00006 -0.00003 0.00135 0.00131 3.55504 R4 2.73426 -0.00035 -0.00001 0.00019 0.00019 2.73445 R5 2.80442 0.00100 -0.00006 0.00178 0.00172 2.80614 R6 2.84732 0.00012 0.00000 -0.00019 -0.00018 2.84714 R7 2.52519 -0.00052 0.00000 -0.00066 -0.00066 2.52454 R8 2.89270 -0.00023 -0.00001 -0.00101 -0.00102 2.89167 R9 2.51929 -0.00029 0.00001 -0.00070 -0.00069 2.51860 R10 2.08648 0.00019 0.00001 0.00106 0.00107 2.08756 R11 2.82740 -0.00153 -0.00001 -0.00407 -0.00409 2.82332 R12 2.09283 0.00010 0.00000 0.00134 0.00134 2.09417 R13 2.85535 -0.00178 -0.00003 -0.00577 -0.00580 2.84955 R14 2.04909 0.00000 0.00000 -0.00104 -0.00104 2.04804 R15 2.52598 0.00701 0.00005 0.01305 0.01310 2.53908 R16 2.04143 0.00006 -0.00001 -0.00080 -0.00081 2.04061 R17 2.04219 -0.00002 0.00000 0.00027 0.00027 2.04247 R18 2.04045 0.00004 0.00000 0.00016 0.00016 2.04061 R19 2.04344 0.00005 0.00000 0.00025 0.00025 2.04369 R20 2.04374 0.00001 0.00000 0.00030 0.00030 2.04404 A1 1.94700 0.00019 0.00000 -0.00081 -0.00080 1.94620 A2 1.68815 0.00026 -0.00002 -0.00015 -0.00020 1.68795 A3 1.86295 -0.00006 0.00002 -0.00176 -0.00173 1.86122 A4 2.04103 0.00059 0.00001 0.00195 0.00197 2.04300 A5 1.96414 0.00039 -0.00008 0.00246 0.00236 1.96650 A6 2.18190 -0.00059 0.00006 -0.00224 -0.00217 2.17973 A7 2.13700 0.00019 0.00001 -0.00014 -0.00012 2.13688 A8 1.95439 0.00025 0.00003 -0.00104 -0.00103 1.95335 A9 2.19404 -0.00032 -0.00002 0.00014 0.00013 2.19417 A10 2.13465 0.00007 -0.00002 0.00097 0.00096 2.13561 A11 1.79110 -0.00018 -0.00010 0.00684 0.00672 1.79782 A12 1.92814 0.00022 0.00004 -0.00228 -0.00223 1.92590 A13 1.82413 -0.00005 0.00002 -0.00249 -0.00246 1.82167 A14 1.98325 0.00029 0.00000 -0.00050 -0.00049 1.98276 A15 1.94433 -0.00006 0.00009 -0.00432 -0.00423 1.94010 A16 1.97682 -0.00023 -0.00005 0.00290 0.00284 1.97967 A17 1.85491 -0.00023 0.00011 -0.00126 -0.00116 1.85375 A18 1.80133 0.00034 0.00002 0.00013 0.00014 1.80147 A19 1.90075 0.00000 0.00001 0.00104 0.00105 1.90180 A20 1.99918 0.00004 0.00000 -0.00169 -0.00167 1.99750 A21 1.89053 0.00021 -0.00012 0.00111 0.00099 1.89152 A22 2.00723 -0.00036 0.00000 0.00059 0.00058 2.00780 A23 2.06647 0.00015 0.00000 0.00416 0.00417 2.07064 A24 2.02797 -0.00049 0.00002 -0.00151 -0.00150 2.02647 A25 2.18795 0.00034 -0.00002 -0.00255 -0.00257 2.18538 A26 2.01014 -0.00065 -0.00006 -0.00077 -0.00084 2.00930 A27 2.07317 0.00048 0.00005 0.00657 0.00661 2.07978 A28 2.19968 0.00017 0.00001 -0.00595 -0.00596 2.19372 A29 2.15528 -0.00015 -0.00001 -0.00035 -0.00036 2.15492 A30 2.15789 0.00011 0.00000 0.00089 0.00089 2.15878 A31 1.97000 0.00004 0.00001 -0.00055 -0.00053 1.96946 A32 2.15353 0.00007 0.00001 0.00049 0.00050 2.15403 A33 2.15742 -0.00009 -0.00001 -0.00011 -0.00012 2.15730 A34 1.97224 0.00002 0.00000 -0.00038 -0.00038 1.97186 D1 -1.87793 0.00005 0.00008 0.00808 0.00816 -1.86976 D2 0.05941 0.00015 0.00010 0.00583 0.00592 0.06534 D3 1.03047 -0.00061 0.00003 -0.00830 -0.00828 1.02219 D4 -3.13261 -0.00026 -0.00002 -0.00607 -0.00609 -3.13870 D5 -1.00066 -0.00045 -0.00005 -0.00534 -0.00538 -1.00604 D6 3.03666 -0.00032 0.00003 -0.00971 -0.00969 3.02697 D7 -1.12642 0.00002 -0.00002 -0.00748 -0.00750 -1.13392 D8 1.00553 -0.00017 -0.00004 -0.00675 -0.00679 0.99874 D9 -1.10140 0.00028 0.00003 -0.00531 -0.00528 -1.10668 D10 3.07226 0.00017 -0.00003 -0.00290 -0.00293 3.06932 D11 0.93182 0.00041 -0.00004 -0.00417 -0.00421 0.92761 D12 0.11997 -0.00004 0.00064 -0.01230 -0.01167 0.10830 D13 -3.00573 -0.00033 0.00081 -0.01712 -0.01633 -3.02206 D14 -3.00342 0.00016 0.00084 -0.01721 -0.01637 -3.01979 D15 0.15406 -0.00013 0.00101 -0.02203 -0.02103 0.13303 D16 -1.16391 0.00056 -0.00045 0.01233 0.01189 -1.15202 D17 3.03726 0.00026 -0.00043 0.01102 0.01060 3.04786 D18 0.77905 0.00039 -0.00044 0.01125 0.01081 0.78986 D19 1.96002 0.00036 -0.00064 0.01707 0.01644 1.97646 D20 -0.12200 0.00006 -0.00062 0.01576 0.01514 -0.10686 D21 -2.38021 0.00019 -0.00064 0.01599 0.01536 -2.36485 D22 -0.00283 -0.00014 0.00000 0.00015 0.00014 -0.00269 D23 -3.13678 -0.00011 0.00000 0.00053 0.00052 -3.13626 D24 -3.12450 0.00008 0.00022 -0.00525 -0.00502 -3.12952 D25 0.02473 0.00011 0.00022 -0.00487 -0.00464 0.02009 D26 1.08813 -0.00051 -0.00047 0.00662 0.00613 1.09426 D27 3.06504 -0.00022 -0.00038 0.00512 0.00473 3.06977 D28 -0.95193 -0.00049 -0.00049 0.00552 0.00502 -0.94692 D29 -2.06873 -0.00024 -0.00063 0.01124 0.01060 -2.05812 D30 -0.09182 0.00006 -0.00054 0.00975 0.00920 -0.08262 D31 2.17439 -0.00022 -0.00065 0.01014 0.00949 2.18388 D32 3.14046 0.00016 -0.00001 0.00126 0.00125 -3.14148 D33 -0.00203 0.00012 0.00001 0.00100 0.00101 -0.00102 D34 0.01630 -0.00015 0.00017 -0.00402 -0.00385 0.01245 D35 -3.12619 -0.00019 0.00019 -0.00428 -0.00409 -3.13028 D36 -2.06272 -0.00012 -0.00005 0.00083 0.00076 -2.06197 D37 1.03839 -0.00009 -0.00007 0.00322 0.00315 1.04154 D38 2.29858 0.00013 0.00001 -0.00397 -0.00396 2.29462 D39 -0.88349 0.00016 0.00000 -0.00157 -0.00157 -0.88506 D40 0.03699 -0.00001 -0.00002 -0.00197 -0.00200 0.03499 D41 3.13810 0.00001 -0.00004 0.00042 0.00039 3.13849 D42 -1.10037 0.00025 -0.00007 0.00348 0.00340 -1.09697 D43 2.02130 0.00007 -0.00012 -0.00463 -0.00477 2.01653 D44 0.90994 0.00009 0.00000 0.00312 0.00312 0.91306 D45 -2.25158 -0.00009 -0.00004 -0.00498 -0.00505 -2.25663 D46 -3.11150 0.00004 -0.00010 0.00226 0.00216 -3.10934 D47 0.01016 -0.00014 -0.00014 -0.00584 -0.00601 0.00416 D48 0.00484 -0.00005 0.00014 -0.00288 -0.00274 0.00210 D49 -3.11516 0.00015 0.00018 0.00573 0.00587 -3.10929 D50 3.10276 -0.00002 0.00012 -0.00012 0.00001 3.10277 D51 -0.01723 0.00017 0.00016 0.00849 0.00862 -0.00861 Item Value Threshold Converged? Maximum Force 0.007014 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.048563 0.001800 NO RMS Displacement 0.010536 0.001200 NO Predicted change in Energy=-7.446137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.310512 -0.030312 -0.361435 2 8 0 -1.102750 -1.305512 -1.152652 3 8 0 -0.407255 1.209977 -1.118374 4 6 0 -1.474014 -1.251483 1.697681 5 6 0 -2.023457 -2.302703 0.804308 6 6 0 -1.515883 0.119865 1.075090 7 1 0 -1.198611 0.926460 1.759981 8 6 0 -2.355742 -1.754949 -0.585328 9 1 0 -2.701763 -2.519551 -1.309020 10 6 0 -2.836579 0.377233 0.425729 11 1 0 -3.346925 1.309455 0.638052 12 6 0 -3.273063 -0.569326 -0.422110 13 1 0 -4.187995 -0.529211 -0.994263 14 6 0 -0.975450 -1.469530 2.917760 15 1 0 -0.927278 -2.447231 3.375981 16 1 0 -0.584793 -0.688940 3.553474 17 6 0 -2.230407 -3.576534 1.137234 18 1 0 -2.633387 -4.312539 0.454969 19 1 0 -2.012535 -3.982506 2.115857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696997 0.000000 3 O 1.456240 2.610091 0.000000 4 C 2.661758 2.874918 3.889336 0.000000 5 C 3.075207 2.381551 4.318303 1.484947 0.000000 6 C 1.881244 2.676792 2.688622 1.506642 2.489938 7 H 2.490892 3.670738 2.998592 2.196171 3.467157 8 C 2.684672 1.447010 3.587691 2.498610 1.530208 9 H 3.579429 2.013748 4.382978 3.486490 2.230084 10 C 2.677076 2.886014 2.996554 2.475310 2.826048 11 H 3.466087 3.883426 3.425871 3.344998 3.850571 12 C 3.011798 2.405394 3.444353 2.862766 2.463780 13 H 3.960335 3.185352 4.163434 3.890236 3.326463 14 C 3.642336 4.075704 4.877805 1.335928 2.501835 15 H 4.493348 4.673631 5.817630 2.132000 2.799286 16 H 3.979389 4.774522 5.046144 2.133340 3.497414 17 C 4.302057 3.416537 5.596637 2.508404 1.332784 18 H 4.939608 3.737580 6.158673 3.501219 2.129199 19 H 4.965249 4.321708 6.324482 2.814847 2.131202 6 7 8 9 10 6 C 0.000000 7 H 1.104687 0.000000 8 C 2.641454 3.745581 0.000000 9 H 3.749241 4.853167 1.108187 0.000000 10 C 1.494036 2.182846 2.408244 3.379184 0.000000 11 H 2.226845 2.453703 3.445239 4.343802 1.083777 12 C 2.409206 3.361882 1.507919 2.217289 1.343624 13 H 3.441469 4.317552 2.242055 2.503879 2.159710 14 C 2.492725 2.670397 3.776016 4.684909 3.617257 15 H 3.497219 3.750583 4.267520 5.010316 4.508548 16 H 2.768300 2.490564 4.626264 5.610397 3.998756 17 C 3.765338 4.661477 2.510199 2.706206 4.062752 18 H 4.612978 5.586479 2.774990 2.516175 4.694262 19 H 4.261375 4.988695 3.517983 3.787487 4.747937 11 12 13 14 15 11 H 0.000000 12 C 2.158522 0.000000 13 H 2.598567 1.079847 0.000000 14 C 4.306242 4.152605 5.148648 0.000000 15 H 5.240575 4.843009 5.780148 1.080827 0.000000 16 H 4.485826 4.800664 5.804352 1.079845 1.800107 17 C 5.036733 3.544289 4.202572 3.030620 2.825855 18 H 5.670050 3.897447 4.339430 4.110571 3.862964 19 H 5.654145 4.436216 5.131347 2.834369 2.263353 16 17 18 19 16 H 0.000000 17 C 4.109070 0.000000 18 H 5.189214 1.081472 0.000000 19 H 3.866881 1.081659 1.803588 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 -1.369361 0.430836 -0.765494 2 8 0 -0.614325 -1.069216 -1.009558 3 8 0 -2.734018 0.269551 -0.283487 4 6 0 1.070205 0.940135 0.169435 5 6 0 1.526643 -0.427089 -0.187539 6 6 0 -0.334512 0.959796 0.713819 7 1 0 -0.656279 1.954096 1.071823 8 6 0 0.402635 -1.457064 -0.056036 9 1 0 0.677725 -2.480174 -0.381077 10 6 0 -0.539174 -0.127765 1.717547 11 1 0 -0.998992 0.121283 2.666817 12 6 0 -0.168991 -1.361771 1.336078 13 1 0 -0.273482 -2.261035 1.924698 14 6 0 1.796489 2.051443 0.020407 15 1 0 2.801095 2.057948 -0.378227 16 1 0 1.446581 3.036477 0.291220 17 6 0 2.759519 -0.761227 -0.567909 18 1 0 3.051793 -1.771471 -0.820029 19 1 0 3.571189 -0.051929 -0.657758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644757 0.9801599 0.8638223 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 351.2104674434 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006667 -0.000041 0.001589 Ang= 0.79 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) = -0.340857581881E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9990 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 -0.000152531 0.000042341 -0.000001144 2 8 -0.000155137 -0.000103429 0.000284672 3 8 0.000034365 0.000060978 -0.000011478 4 6 0.000306088 0.000040679 0.000285847 5 6 -0.000274437 0.000165326 -0.000260015 6 6 -0.000125583 0.000007967 -0.000194340 7 1 -0.000099306 0.000020853 -0.000060918 8 6 0.000174685 0.000115209 -0.000206951 9 1 -0.000097884 0.000108969 0.000070537 10 6 0.000109513 -0.000416412 -0.000335175 11 1 0.000051335 -0.000014115 0.000020678 12 6 0.000182529 0.000265643 0.000375732 13 1 0.000006149 -0.000058135 -0.000056279 14 6 -0.000020453 -0.000139102 0.000073366 15 1 -0.000025133 0.000020463 -0.000073106 16 1 -0.000014200 -0.000000789 -0.000015102 17 6 0.000083857 -0.000171951 0.000128754 18 1 0.000015617 0.000009928 0.000001497 19 1 0.000000527 0.000045577 -0.000026576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416412 RMS 0.000151876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422348 RMS 0.000084120 Search for a local minimum. Step number 8 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 4 5 7 8 DE= -7.13D-05 DEPred=-7.45D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 1.2000D+00 1.8679D-01 Trust test= 9.58D-01 RLast= 6.23D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00240 0.00841 0.00959 0.01178 0.01352 Eigenvalues --- 0.01688 0.01776 0.01947 0.02320 0.03171 Eigenvalues --- 0.03801 0.04149 0.04525 0.04978 0.05192 Eigenvalues --- 0.05415 0.05621 0.07684 0.08499 0.08667 Eigenvalues --- 0.08745 0.08862 0.09305 0.09871 0.10439 Eigenvalues --- 0.11814 0.12489 0.14236 0.15735 0.16015 Eigenvalues --- 0.17465 0.21956 0.24342 0.25033 0.25985 Eigenvalues --- 0.27074 0.27618 0.27676 0.28107 0.28229 Eigenvalues --- 0.28316 0.28943 0.29174 0.31404 0.33788 Eigenvalues --- 0.41985 0.45966 0.47332 0.63152 0.72056 Eigenvalues --- 0.75583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.48282798D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96845 0.03155 Iteration 1 RMS(Cart)= 0.00265083 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20686 -0.00005 0.00009 -0.00008 0.00001 3.20687 R2 2.75189 0.00006 0.00001 0.00005 0.00006 2.75195 R3 3.55504 -0.00013 -0.00004 -0.00037 -0.00041 3.55462 R4 2.73445 -0.00026 -0.00001 -0.00061 -0.00062 2.73384 R5 2.80614 0.00004 -0.00005 0.00055 0.00050 2.80664 R6 2.84714 0.00011 0.00001 0.00029 0.00029 2.84743 R7 2.52454 -0.00002 0.00002 -0.00010 -0.00008 2.52446 R8 2.89167 -0.00009 0.00003 -0.00028 -0.00025 2.89142 R9 2.51860 0.00012 0.00002 0.00026 0.00028 2.51888 R10 2.08756 -0.00005 -0.00003 -0.00008 -0.00012 2.08744 R11 2.82332 -0.00019 0.00013 -0.00060 -0.00047 2.82285 R12 2.09417 -0.00009 -0.00004 -0.00021 -0.00025 2.09392 R13 2.84955 -0.00017 0.00018 -0.00059 -0.00041 2.84914 R14 2.04804 -0.00003 0.00003 0.00001 0.00005 2.04809 R15 2.53908 -0.00042 -0.00041 -0.00040 -0.00081 2.53827 R16 2.04061 0.00002 0.00003 0.00014 0.00017 2.04078 R17 2.04247 -0.00005 -0.00001 -0.00011 -0.00012 2.04235 R18 2.04061 -0.00001 -0.00001 -0.00008 -0.00008 2.04053 R19 2.04369 -0.00001 -0.00001 -0.00007 -0.00008 2.04361 R20 2.04404 -0.00004 -0.00001 -0.00014 -0.00015 2.04389 A1 1.94620 0.00000 0.00003 0.00084 0.00087 1.94706 A2 1.68795 -0.00008 0.00001 -0.00033 -0.00033 1.68763 A3 1.86122 0.00006 0.00005 0.00017 0.00022 1.86144 A4 2.04300 0.00006 -0.00006 0.00035 0.00029 2.04329 A5 1.96650 -0.00018 -0.00007 -0.00073 -0.00080 1.96570 A6 2.17973 -0.00012 0.00007 -0.00049 -0.00043 2.17930 A7 2.13688 0.00030 0.00000 0.00124 0.00125 2.13812 A8 1.95335 0.00006 0.00003 0.00045 0.00049 1.95384 A9 2.19417 -0.00020 0.00000 -0.00079 -0.00080 2.19336 A10 2.13561 0.00014 -0.00003 0.00038 0.00035 2.13596 A11 1.79782 0.00006 -0.00021 0.00055 0.00034 1.79816 A12 1.92590 0.00000 0.00007 0.00040 0.00047 1.92638 A13 1.82167 -0.00007 0.00008 -0.00064 -0.00056 1.82111 A14 1.98276 -0.00001 0.00002 0.00038 0.00039 1.98315 A15 1.94010 0.00003 0.00013 0.00038 0.00051 1.94061 A16 1.97967 -0.00001 -0.00009 -0.00100 -0.00109 1.97858 A17 1.85375 -0.00001 0.00004 -0.00121 -0.00117 1.85258 A18 1.80147 0.00005 0.00000 0.00127 0.00127 1.80274 A19 1.90180 -0.00003 -0.00003 0.00028 0.00024 1.90205 A20 1.99750 0.00000 0.00005 0.00016 0.00021 1.99771 A21 1.89152 0.00001 -0.00003 0.00067 0.00063 1.89216 A22 2.00780 -0.00003 -0.00002 -0.00118 -0.00119 2.00661 A23 2.07064 -0.00011 -0.00013 -0.00075 -0.00088 2.06976 A24 2.02647 0.00012 0.00005 0.00047 0.00051 2.02699 A25 2.18538 -0.00001 0.00008 0.00030 0.00038 2.18576 A26 2.00930 0.00000 0.00003 -0.00027 -0.00025 2.00906 A27 2.07978 -0.00008 -0.00021 -0.00037 -0.00058 2.07920 A28 2.19372 0.00008 0.00019 0.00062 0.00081 2.19453 A29 2.15492 -0.00008 0.00001 -0.00051 -0.00050 2.15442 A30 2.15878 0.00002 -0.00003 -0.00002 -0.00005 2.15873 A31 1.96946 0.00005 0.00002 0.00053 0.00055 1.97001 A32 2.15403 0.00002 -0.00002 -0.00012 -0.00013 2.15390 A33 2.15730 -0.00004 0.00000 -0.00016 -0.00016 2.15714 A34 1.97186 0.00003 0.00001 0.00028 0.00029 1.97215 D1 -1.86976 0.00003 -0.00026 0.00078 0.00052 -1.86924 D2 0.06534 0.00006 -0.00019 0.00104 0.00086 0.06620 D3 1.02219 0.00005 0.00026 -0.00025 0.00001 1.02220 D4 -3.13870 0.00007 0.00019 0.00071 0.00091 -3.13779 D5 -1.00604 0.00002 0.00017 -0.00065 -0.00048 -1.00652 D6 3.02697 0.00004 0.00031 0.00057 0.00088 3.02785 D7 -1.13392 0.00006 0.00024 0.00154 0.00177 -1.13215 D8 0.99874 0.00001 0.00021 0.00018 0.00039 0.99913 D9 -1.10668 -0.00008 0.00017 -0.00121 -0.00104 -1.10772 D10 3.06932 -0.00010 0.00009 -0.00146 -0.00136 3.06796 D11 0.92761 -0.00008 0.00013 -0.00093 -0.00080 0.92681 D12 0.10830 0.00001 0.00037 -0.00182 -0.00145 0.10685 D13 -3.02206 -0.00001 0.00052 -0.00595 -0.00543 -3.02749 D14 -3.01979 -0.00003 0.00052 -0.00385 -0.00333 -3.02313 D15 0.13303 -0.00005 0.00066 -0.00798 -0.00732 0.12571 D16 -1.15202 -0.00004 -0.00038 0.00103 0.00066 -1.15136 D17 3.04786 -0.00007 -0.00033 0.00001 -0.00033 3.04753 D18 0.78986 -0.00008 -0.00034 0.00073 0.00039 0.79026 D19 1.97646 0.00000 -0.00052 0.00300 0.00248 1.97893 D20 -0.10686 -0.00003 -0.00048 0.00197 0.00149 -0.10536 D21 -2.36485 -0.00004 -0.00048 0.00270 0.00221 -2.36264 D22 -0.00269 0.00003 0.00000 0.00098 0.00097 -0.00171 D23 -3.13626 0.00003 -0.00002 0.00078 0.00077 -3.13549 D24 -3.12952 -0.00002 0.00016 -0.00123 -0.00107 -3.13059 D25 0.02009 -0.00002 0.00015 -0.00142 -0.00128 0.01881 D26 1.09426 -0.00001 -0.00019 0.00145 0.00126 1.09552 D27 3.06977 0.00006 -0.00015 0.00233 0.00218 3.07195 D28 -0.94692 0.00002 -0.00016 0.00143 0.00127 -0.94564 D29 -2.05812 0.00001 -0.00033 0.00542 0.00509 -2.05304 D30 -0.08262 0.00007 -0.00029 0.00629 0.00600 -0.07661 D31 2.18388 0.00004 -0.00030 0.00539 0.00510 2.18898 D32 -3.14148 0.00002 -0.00004 0.00191 0.00187 -3.13960 D33 -0.00102 0.00001 -0.00003 0.00215 0.00212 0.00110 D34 0.01245 0.00000 0.00012 -0.00263 -0.00250 0.00995 D35 -3.13028 -0.00001 0.00013 -0.00239 -0.00226 -3.13253 D36 -2.06197 0.00003 -0.00002 0.00061 0.00059 -2.06138 D37 1.04154 0.00004 -0.00010 0.00104 0.00094 1.04248 D38 2.29462 -0.00001 0.00013 0.00014 0.00026 2.29488 D39 -0.88506 0.00000 0.00005 0.00057 0.00062 -0.88444 D40 0.03499 -0.00002 0.00006 0.00014 0.00020 0.03519 D41 3.13849 -0.00001 -0.00001 0.00057 0.00056 3.13905 D42 -1.09697 0.00003 -0.00011 0.00099 0.00089 -1.09608 D43 2.01653 0.00001 0.00015 0.00017 0.00032 2.01685 D44 0.91306 0.00001 -0.00010 0.00007 -0.00003 0.91303 D45 -2.25663 -0.00001 0.00016 -0.00075 -0.00059 -2.25722 D46 -3.10934 0.00000 -0.00007 -0.00009 -0.00016 -3.10949 D47 0.00416 -0.00002 0.00019 -0.00091 -0.00072 0.00344 D48 0.00210 -0.00002 0.00009 -0.00104 -0.00095 0.00115 D49 -3.10929 0.00000 -0.00019 -0.00013 -0.00032 -3.10960 D50 3.10277 -0.00001 0.00000 -0.00060 -0.00060 3.10217 D51 -0.00861 0.00001 -0.00027 0.00031 0.00004 -0.00857 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.012913 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-2.121357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.310862 -0.031781 -0.362476 2 8 0 -1.104661 -1.306919 -1.152237 3 8 0 -0.406188 1.208587 -1.119528 4 6 0 -1.474163 -1.251245 1.698136 5 6 0 -2.024310 -2.302217 0.804467 6 6 0 -1.515237 0.119802 1.074452 7 1 0 -1.198064 0.927028 1.758546 8 6 0 -2.357862 -1.754481 -0.584726 9 1 0 -2.706400 -2.518503 -1.307620 10 6 0 -2.835425 0.378220 0.425050 11 1 0 -3.343912 1.311522 0.637221 12 6 0 -3.273736 -0.568014 -0.421528 13 1 0 -4.188822 -0.527692 -0.993588 14 6 0 -0.978121 -1.469939 2.919081 15 1 0 -0.932220 -2.447872 3.376890 16 1 0 -0.587531 -0.689870 3.555402 17 6 0 -2.226603 -3.577160 1.136601 18 1 0 -2.628583 -4.313653 0.454337 19 1 0 -2.005702 -3.983148 2.114453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697002 0.000000 3 O 1.456271 2.610882 0.000000 4 C 2.662044 2.874762 3.889803 0.000000 5 C 3.074498 2.380139 4.318080 1.485210 0.000000 6 C 1.881026 2.676238 2.688678 1.506797 2.489623 7 H 2.491019 3.670409 2.998274 2.196532 3.467128 8 C 2.684641 1.446683 3.588149 2.499125 1.530074 9 H 3.579899 2.014360 4.383782 3.486963 2.230008 10 C 2.676138 2.884973 2.996067 2.475669 2.826059 11 H 3.464570 3.882349 3.424468 3.345037 3.850770 12 C 3.011586 2.405162 3.444756 2.863258 2.464060 13 H 3.960152 3.185030 4.163994 3.890795 3.326718 14 C 3.644469 4.076545 4.879751 1.335886 2.501758 15 H 4.495157 4.673810 5.819293 2.131627 2.798434 16 H 3.982386 4.775985 5.048959 2.133236 3.497376 17 C 4.299652 3.413433 5.595301 2.508260 1.332934 18 H 4.936946 3.734148 6.157208 3.501152 2.129227 19 H 4.961951 4.318025 6.322277 2.814098 2.131182 6 7 8 9 10 6 C 0.000000 7 H 1.104625 0.000000 8 C 2.641179 3.745203 0.000000 9 H 3.748838 4.852641 1.108053 0.000000 10 C 1.493787 2.181823 2.407515 3.377838 0.000000 11 H 2.226077 2.451503 3.444680 4.342570 1.083802 12 C 2.409018 3.360995 1.507702 2.216176 1.343193 13 H 3.441525 4.316837 2.241561 2.501903 2.159837 14 C 2.493677 2.672203 3.776415 4.685235 3.617383 15 H 3.497724 3.752287 4.267041 5.009723 4.508031 16 H 2.769715 2.493151 4.626891 5.610925 3.999118 17 C 3.765293 4.661804 2.510449 2.706506 4.064726 18 H 4.612982 5.586777 2.775302 2.516567 4.696521 19 H 4.261027 4.988865 3.518030 3.787710 4.750164 11 12 13 14 15 11 H 0.000000 12 C 2.158362 0.000000 13 H 2.599253 1.079936 0.000000 14 C 4.305854 4.152468 5.148341 0.000000 15 H 5.239760 4.841956 5.778722 1.080763 0.000000 16 H 4.485419 4.800679 5.804215 1.079802 1.800346 17 C 5.039540 3.546719 4.205623 3.029244 2.823050 18 H 5.673423 3.900407 4.343309 4.109220 3.860065 19 H 5.657433 4.438722 5.134794 2.831884 2.259022 16 17 18 19 16 H 0.000000 17 C 4.107748 0.000000 18 H 5.187899 1.081432 0.000000 19 H 3.864352 1.081581 1.803663 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 -1.368393 0.430214 -0.766835 2 8 0 -0.613479 -1.070425 -1.007671 3 8 0 -2.733804 0.271301 -0.286078 4 6 0 1.070940 0.940014 0.169241 5 6 0 1.526022 -0.428450 -0.185802 6 6 0 -0.334468 0.960923 0.712221 7 1 0 -0.656304 1.955419 1.069426 8 6 0 0.401659 -1.457599 -0.052431 9 1 0 0.676567 -2.481733 -0.373925 10 6 0 -0.541295 -0.124910 1.717005 11 1 0 -1.002496 0.126681 2.664962 12 6 0 -0.171204 -1.359462 1.338742 13 1 0 -0.276697 -2.258027 1.928413 14 6 0 1.799964 2.049624 0.021312 15 1 0 2.805220 2.053260 -0.375543 16 1 0 1.451679 3.035456 0.291138 17 6 0 2.757788 -0.762671 -0.570202 18 1 0 3.049283 -1.773076 -0.822406 19 1 0 3.568864 -0.053222 -0.663227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644051 0.9800883 0.8639954 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 351.2199797165 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000563 0.000220 0.000378 Ang= 0.08 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) = -0.340878644053E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9990 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 -0.000035659 0.000023692 -0.000011110 2 8 0.000005508 -0.000024708 0.000044838 3 8 -0.000004709 -0.000002691 0.000011563 4 6 -0.000030918 0.000082850 0.000050903 5 6 -0.000026595 -0.000093765 -0.000062419 6 6 0.000077358 -0.000030821 -0.000023163 7 1 0.000000630 -0.000004040 0.000009345 8 6 0.000046599 -0.000026407 -0.000056162 9 1 -0.000005041 0.000018471 0.000004367 10 6 -0.000008248 -0.000016138 -0.000006730 11 1 -0.000010565 0.000001079 -0.000003701 12 6 -0.000041359 0.000047419 0.000043832 13 1 0.000010824 -0.000003974 -0.000013809 14 6 0.000010669 -0.000020645 -0.000007798 15 1 0.000000024 0.000001979 -0.000016301 16 1 -0.000000851 -0.000000809 0.000003860 17 6 0.000016144 0.000035650 0.000030700 18 1 -0.000000246 -0.000003787 0.000004194 19 1 -0.000003564 0.000016642 -0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093765 RMS 0.000030480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077133 RMS 0.000016399 Search for a local minimum. Step number 9 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 4 5 7 8 9 DE= -2.11D-06 DEPred=-2.12D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.2000D+00 4.8504D-02 Trust test= 9.93D-01 RLast= 1.62D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00275 0.00799 0.00961 0.01162 0.01353 Eigenvalues --- 0.01691 0.01783 0.01979 0.02312 0.03098 Eigenvalues --- 0.03765 0.04098 0.04529 0.05012 0.05223 Eigenvalues --- 0.05383 0.05656 0.07709 0.08495 0.08664 Eigenvalues --- 0.08743 0.08820 0.09291 0.09870 0.10435 Eigenvalues --- 0.11813 0.12487 0.14239 0.15758 0.16045 Eigenvalues --- 0.17462 0.21949 0.23551 0.24960 0.25958 Eigenvalues --- 0.26974 0.27619 0.27708 0.27774 0.28240 Eigenvalues --- 0.28315 0.28454 0.28999 0.31283 0.33878 Eigenvalues --- 0.42296 0.46038 0.47338 0.63211 0.72118 Eigenvalues --- 0.75640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.78432443D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99130 0.00724 0.00146 Iteration 1 RMS(Cart)= 0.00136044 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20687 0.00000 0.00000 -0.00018 -0.00018 3.20669 R2 2.75195 -0.00001 0.00000 0.00000 0.00000 2.75196 R3 3.55462 -0.00003 0.00000 -0.00020 -0.00019 3.55443 R4 2.73384 -0.00002 0.00001 -0.00011 -0.00011 2.73373 R5 2.80664 0.00004 -0.00001 0.00024 0.00024 2.80688 R6 2.84743 -0.00003 0.00000 -0.00011 -0.00011 2.84732 R7 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R8 2.89142 0.00000 0.00000 -0.00010 -0.00009 2.89133 R9 2.51888 -0.00004 0.00000 -0.00006 -0.00006 2.51882 R10 2.08744 0.00000 0.00000 -0.00001 -0.00001 2.08743 R11 2.82285 0.00002 0.00001 0.00016 0.00017 2.82301 R12 2.09392 -0.00001 0.00000 -0.00010 -0.00010 2.09382 R13 2.84914 0.00004 0.00001 0.00023 0.00025 2.84939 R14 2.04809 0.00001 0.00000 0.00001 0.00001 2.04810 R15 2.53827 -0.00001 -0.00001 -0.00005 -0.00007 2.53820 R16 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R17 2.04235 -0.00001 0.00000 -0.00001 -0.00001 2.04233 R18 2.04053 0.00000 0.00000 -0.00002 -0.00002 2.04051 R19 2.04361 0.00000 0.00000 -0.00001 -0.00001 2.04360 R20 2.04389 -0.00001 0.00000 -0.00001 -0.00001 2.04388 A1 1.94706 0.00001 -0.00001 0.00023 0.00023 1.94729 A2 1.68763 0.00001 0.00000 -0.00006 -0.00006 1.68757 A3 1.86144 -0.00001 0.00000 -0.00011 -0.00010 1.86134 A4 2.04329 0.00000 -0.00001 0.00018 0.00017 2.04346 A5 1.96570 0.00001 0.00000 0.00010 0.00011 1.96581 A6 2.17930 -0.00004 0.00001 -0.00025 -0.00025 2.17905 A7 2.13812 0.00003 -0.00001 0.00014 0.00013 2.13826 A8 1.95384 -0.00001 0.00000 -0.00017 -0.00017 1.95367 A9 2.19336 -0.00007 0.00001 -0.00026 -0.00025 2.19312 A10 2.13596 0.00008 0.00000 0.00042 0.00042 2.13637 A11 1.79816 0.00001 -0.00001 0.00036 0.00035 1.79851 A12 1.92638 0.00000 0.00000 0.00011 0.00011 1.92648 A13 1.82111 -0.00001 0.00001 -0.00036 -0.00035 1.82076 A14 1.98315 0.00000 0.00000 -0.00004 -0.00005 1.98311 A15 1.94061 -0.00001 0.00000 -0.00011 -0.00011 1.94051 A16 1.97858 0.00000 0.00001 0.00005 0.00006 1.97864 A17 1.85258 0.00000 0.00001 0.00002 0.00004 1.85262 A18 1.80274 0.00001 -0.00001 0.00014 0.00013 1.80287 A19 1.90205 0.00000 0.00000 0.00026 0.00026 1.90231 A20 1.99771 0.00001 0.00000 0.00020 0.00020 1.99791 A21 1.89216 -0.00001 -0.00001 -0.00046 -0.00047 1.89169 A22 2.00661 0.00000 0.00001 -0.00010 -0.00009 2.00652 A23 2.06976 0.00001 0.00000 0.00003 0.00003 2.06979 A24 2.02699 0.00001 0.00000 -0.00001 -0.00001 2.02698 A25 2.18576 -0.00001 0.00000 -0.00003 -0.00003 2.18573 A26 2.00906 0.00000 0.00000 0.00004 0.00005 2.00911 A27 2.07920 -0.00001 0.00000 -0.00022 -0.00023 2.07897 A28 2.19453 0.00001 0.00000 0.00018 0.00018 2.19471 A29 2.15442 -0.00002 0.00000 -0.00014 -0.00014 2.15428 A30 2.15873 0.00001 0.00000 0.00008 0.00007 2.15880 A31 1.97001 0.00001 0.00000 0.00007 0.00006 1.97008 A32 2.15390 0.00002 0.00000 0.00007 0.00007 2.15397 A33 2.15714 -0.00002 0.00000 -0.00009 -0.00009 2.15704 A34 1.97215 0.00001 0.00000 0.00002 0.00002 1.97217 D1 -1.86924 0.00002 -0.00002 0.00199 0.00198 -1.86726 D2 0.06620 0.00001 -0.00002 0.00191 0.00190 0.06809 D3 1.02220 -0.00001 0.00001 -0.00131 -0.00130 1.02090 D4 -3.13779 -0.00001 0.00000 -0.00110 -0.00110 -3.13889 D5 -1.00652 -0.00001 0.00001 -0.00119 -0.00118 -1.00770 D6 3.02785 0.00000 0.00001 -0.00111 -0.00110 3.02675 D7 -1.13215 0.00000 0.00000 -0.00090 -0.00090 -1.13305 D8 0.99913 0.00001 0.00001 -0.00099 -0.00099 0.99815 D9 -1.10772 0.00000 0.00002 -0.00133 -0.00131 -1.10903 D10 3.06796 -0.00002 0.00002 -0.00163 -0.00161 3.06635 D11 0.92681 -0.00002 0.00001 -0.00172 -0.00171 0.92510 D12 0.10685 0.00000 0.00003 0.00143 0.00146 0.10831 D13 -3.02749 0.00000 0.00007 0.00183 0.00190 -3.02559 D14 -3.02313 0.00001 0.00005 0.00203 0.00208 -3.02104 D15 0.12571 0.00001 0.00009 0.00243 0.00253 0.12824 D16 -1.15136 0.00001 -0.00002 -0.00055 -0.00057 -1.15193 D17 3.04753 0.00000 -0.00001 -0.00088 -0.00089 3.04664 D18 0.79026 0.00001 -0.00002 -0.00082 -0.00084 0.78942 D19 1.97893 0.00000 -0.00005 -0.00113 -0.00118 1.97775 D20 -0.10536 -0.00001 -0.00004 -0.00147 -0.00150 -0.10686 D21 -2.36264 0.00000 -0.00004 -0.00140 -0.00145 -2.36408 D22 -0.00171 0.00000 -0.00001 -0.00014 -0.00015 -0.00186 D23 -3.13549 0.00000 -0.00001 -0.00013 -0.00013 -3.13562 D24 -3.13059 0.00001 0.00002 0.00052 0.00053 -3.13006 D25 0.01881 0.00001 0.00002 0.00053 0.00055 0.01936 D26 1.09552 -0.00001 -0.00002 -0.00106 -0.00108 1.09445 D27 3.07195 0.00000 -0.00003 -0.00078 -0.00080 3.07114 D28 -0.94564 0.00000 -0.00002 -0.00115 -0.00117 -0.94681 D29 -2.05304 -0.00001 -0.00006 -0.00145 -0.00151 -2.05455 D30 -0.07661 0.00000 -0.00007 -0.00117 -0.00123 -0.07785 D31 2.18898 0.00000 -0.00006 -0.00154 -0.00160 2.18738 D32 -3.13960 0.00000 -0.00002 -0.00003 -0.00005 -3.13965 D33 0.00110 0.00001 -0.00002 0.00005 0.00003 0.00113 D34 0.00995 0.00000 0.00003 0.00041 0.00044 0.01039 D35 -3.13253 0.00001 0.00003 0.00049 0.00051 -3.13202 D36 -2.06138 0.00000 -0.00001 0.00009 0.00009 -2.06129 D37 1.04248 0.00000 -0.00001 -0.00003 -0.00004 1.04244 D38 2.29488 0.00000 0.00000 -0.00009 -0.00009 2.29479 D39 -0.88444 -0.00001 0.00000 -0.00021 -0.00022 -0.88466 D40 0.03519 0.00000 0.00000 0.00002 0.00002 0.03521 D41 3.13905 0.00000 -0.00001 -0.00010 -0.00011 3.13894 D42 -1.09608 0.00001 -0.00001 0.00024 0.00023 -1.09585 D43 2.01685 0.00000 0.00000 0.00026 0.00027 2.01712 D44 0.91303 0.00000 0.00000 0.00016 0.00016 0.91319 D45 -2.25722 0.00000 0.00001 0.00018 0.00019 -2.25703 D46 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10954 D47 0.00344 0.00000 0.00002 -0.00003 -0.00001 0.00342 D48 0.00115 0.00000 0.00001 0.00045 0.00046 0.00161 D49 -3.10960 0.00001 -0.00001 0.00044 0.00043 -3.10917 D50 3.10217 0.00000 0.00001 0.00032 0.00033 3.10250 D51 -0.00857 0.00001 -0.00001 0.00031 0.00030 -0.00828 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005449 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-2.005472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.311098 -0.030381 -0.362250 2 8 0 -1.103134 -1.306892 -1.151360 3 8 0 -0.408286 1.209754 -1.119449 4 6 0 -1.473994 -1.251254 1.698053 5 6 0 -2.024504 -2.302258 0.804435 6 6 0 -1.515430 0.119877 1.074719 7 1 0 -1.198839 0.927032 1.759161 8 6 0 -2.356754 -1.754623 -0.585054 9 1 0 -2.704732 -2.518480 -1.308313 10 6 0 -2.835651 0.377792 0.424981 11 1 0 -3.344727 1.310756 0.637256 12 6 0 -3.273126 -0.568342 -0.422084 13 1 0 -4.187833 -0.528346 -0.994772 14 6 0 -0.976801 -1.470469 2.918432 15 1 0 -0.930313 -2.448685 3.375560 16 1 0 -0.585825 -0.690700 3.554868 17 6 0 -2.228300 -3.576704 1.137428 18 1 0 -2.630467 -4.313397 0.455502 19 1 0 -2.008585 -3.982016 2.115820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696908 0.000000 3 O 1.456273 2.611004 0.000000 4 C 2.662274 2.873984 3.889808 0.000000 5 C 3.075441 2.380086 4.318300 1.485336 0.000000 6 C 1.880923 2.676020 2.688489 1.506738 2.489768 7 H 2.491006 3.670246 2.998551 2.196445 3.467208 8 C 2.684653 1.446626 3.587428 2.499045 1.530025 9 H 3.579826 2.014372 4.382814 3.486949 2.230061 10 C 2.675762 2.885243 2.994917 2.475603 2.825706 11 H 3.464183 3.882778 3.423288 3.344970 3.850300 12 C 3.011078 2.405444 3.443146 2.863254 2.463711 13 H 3.959435 3.185282 4.161912 3.890864 3.326245 14 C 3.644158 4.075037 4.879682 1.335883 2.501706 15 H 4.494758 4.671891 5.819089 2.131540 2.798102 16 H 3.981873 4.774504 5.049008 2.133267 3.497399 17 C 4.301291 3.414175 5.596081 2.508186 1.332902 18 H 4.938868 3.735482 6.158227 3.501155 2.129232 19 H 4.963638 4.318633 6.323163 2.813784 2.131095 6 7 8 9 10 6 C 0.000000 7 H 1.104622 0.000000 8 C 2.641292 3.745315 0.000000 9 H 3.748894 4.852696 1.108002 0.000000 10 C 1.493875 2.181938 2.407635 3.377845 0.000000 11 H 2.226184 2.451683 3.444805 4.342567 1.083809 12 C 2.409058 3.361047 1.507832 2.216193 1.343158 13 H 3.441616 4.316984 2.241534 2.501706 2.159903 14 C 2.493712 2.672306 3.776166 4.685024 3.617830 15 H 3.497677 3.752374 4.266488 5.009202 4.508348 16 H 2.769899 2.493472 4.626779 5.610801 3.999948 17 C 3.765212 4.661542 2.510662 2.707115 4.063802 18 H 4.613096 5.586697 2.775789 2.517596 4.695773 19 H 4.260589 4.988150 3.518127 3.788304 4.748778 11 12 13 14 15 11 H 0.000000 12 C 2.158319 0.000000 13 H 2.599354 1.079935 0.000000 14 C 4.306513 4.152830 5.148931 0.000000 15 H 5.240334 4.842165 5.779182 1.080755 0.000000 16 H 4.486628 4.801324 5.805174 1.079794 1.800371 17 C 5.038238 3.545981 4.204584 3.028936 2.822487 18 H 5.672240 3.899821 4.342269 4.108878 3.859329 19 H 5.655516 4.437701 5.133492 2.831365 2.258477 16 17 18 19 16 H 0.000000 17 C 4.107404 0.000000 18 H 5.187540 1.081424 0.000000 19 H 3.863660 1.081575 1.803665 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 -1.369004 0.430830 -0.766165 2 8 0 -0.612867 -1.068684 -1.009499 3 8 0 -2.733895 0.270309 -0.284465 4 6 0 1.070839 0.939957 0.169600 5 6 0 1.526356 -0.428425 -0.185726 6 6 0 -0.334465 0.960503 0.712701 7 1 0 -0.656114 1.954712 1.070865 8 6 0 0.401662 -1.457392 -0.054322 9 1 0 0.676304 -2.481252 -0.376739 10 6 0 -0.541162 -0.126324 1.716567 11 1 0 -1.002139 0.124373 2.664878 12 6 0 -0.171389 -1.360534 1.337005 13 1 0 -0.277100 -2.259814 1.925546 14 6 0 1.799501 2.049715 0.021030 15 1 0 2.804519 2.053371 -0.376409 16 1 0 1.451201 3.035538 0.290835 17 6 0 2.758778 -0.762215 -0.568280 18 1 0 3.050879 -1.772366 -0.820769 19 1 0 3.569886 -0.052550 -0.659299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650818 0.9800435 0.8638777 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 351.2255554835 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000330 0.000009 -0.000073 Ang= -0.04 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) = -0.340880881301E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9990 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 0.000014861 0.000008201 0.000001372 2 8 -0.000004281 -0.000009106 0.000008947 3 8 -0.000001529 -0.000001228 0.000005398 4 6 0.000001766 0.000014718 0.000012089 5 6 0.000008284 -0.000017660 -0.000007306 6 6 -0.000012131 -0.000014045 -0.000022272 7 1 -0.000001669 0.000000144 0.000005525 8 6 -0.000011874 0.000015454 -0.000013635 9 1 -0.000001571 -0.000000588 -0.000003307 10 6 0.000011803 0.000013620 0.000015379 11 1 -0.000003085 0.000000137 -0.000001835 12 6 -0.000011338 -0.000020046 -0.000008893 13 1 0.000004590 0.000005268 0.000000255 14 6 0.000000994 -0.000008119 -0.000004305 15 1 -0.000000097 0.000000082 -0.000001912 16 1 0.000001248 -0.000000641 0.000002030 17 6 0.000005034 0.000009614 0.000010748 18 1 -0.000001161 -0.000002170 0.000001389 19 1 0.000000156 0.000006363 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022272 RMS 0.000008753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028210 RMS 0.000005842 Search for a local minimum. Step number 10 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 4 5 7 8 9 10 DE= -2.24D-07 DEPred=-2.01D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.68D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 0 1 1 1 0 Eigenvalues --- 0.00243 0.00842 0.00964 0.01148 0.01348 Eigenvalues --- 0.01693 0.01784 0.01980 0.02305 0.03083 Eigenvalues --- 0.03730 0.04111 0.04546 0.05038 0.05229 Eigenvalues --- 0.05404 0.05821 0.07837 0.08416 0.08667 Eigenvalues --- 0.08745 0.08932 0.09277 0.09881 0.10461 Eigenvalues --- 0.11797 0.12495 0.14229 0.15688 0.16033 Eigenvalues --- 0.17345 0.21777 0.22643 0.24822 0.25952 Eigenvalues --- 0.26708 0.27581 0.27625 0.27740 0.28235 Eigenvalues --- 0.28291 0.28324 0.29020 0.31300 0.33906 Eigenvalues --- 0.42324 0.46120 0.47462 0.63357 0.72100 Eigenvalues --- 0.75510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.70808752D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13163 -0.12541 -0.00576 -0.00046 Iteration 1 RMS(Cart)= 0.00045745 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20669 0.00001 -0.00002 0.00006 0.00003 3.20673 R2 2.75196 0.00000 0.00000 -0.00001 -0.00001 2.75194 R3 3.55443 0.00000 -0.00003 0.00002 -0.00001 3.55442 R4 2.73373 0.00000 -0.00002 0.00001 -0.00001 2.73372 R5 2.80688 0.00000 0.00004 0.00002 0.00006 2.80694 R6 2.84732 -0.00001 -0.00001 -0.00002 -0.00004 2.84729 R7 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R8 2.89133 0.00001 -0.00001 0.00006 0.00005 2.89137 R9 2.51882 -0.00001 -0.00001 -0.00001 -0.00002 2.51880 R10 2.08743 0.00000 0.00000 0.00002 0.00002 2.08746 R11 2.82301 0.00000 0.00002 -0.00007 -0.00006 2.82296 R12 2.09382 0.00000 -0.00001 0.00001 -0.00001 2.09382 R13 2.84939 0.00000 0.00003 -0.00006 -0.00003 2.84936 R14 2.04810 0.00000 0.00000 0.00000 0.00001 2.04811 R15 2.53820 0.00002 -0.00001 0.00004 0.00003 2.53823 R16 2.04078 0.00000 0.00000 -0.00002 -0.00002 2.04076 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R19 2.04360 0.00000 0.00000 0.00000 0.00000 2.04359 R20 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 A1 1.94729 0.00000 0.00004 0.00005 0.00008 1.94738 A2 1.68757 -0.00001 -0.00001 -0.00008 -0.00009 1.68748 A3 1.86134 0.00000 -0.00001 -0.00002 -0.00003 1.86131 A4 2.04346 0.00000 0.00003 0.00006 0.00008 2.04354 A5 1.96581 0.00000 0.00001 -0.00003 -0.00002 1.96578 A6 2.17905 -0.00001 -0.00004 -0.00002 -0.00006 2.17899 A7 2.13826 0.00001 0.00003 0.00006 0.00008 2.13834 A8 1.95367 0.00000 -0.00002 -0.00002 -0.00004 1.95363 A9 2.19312 -0.00003 -0.00004 -0.00008 -0.00012 2.19299 A10 2.13637 0.00003 0.00006 0.00011 0.00016 2.13654 A11 1.79851 0.00000 0.00005 -0.00019 -0.00014 1.79837 A12 1.92648 0.00000 0.00002 0.00006 0.00008 1.92656 A13 1.82076 0.00001 -0.00005 0.00008 0.00003 1.82080 A14 1.98311 0.00000 0.00000 -0.00008 -0.00008 1.98303 A15 1.94051 0.00000 -0.00001 0.00018 0.00017 1.94067 A16 1.97864 0.00000 0.00000 -0.00006 -0.00006 1.97858 A17 1.85262 -0.00001 0.00000 -0.00009 -0.00010 1.85252 A18 1.80287 0.00000 0.00002 0.00002 0.00004 1.80291 A19 1.90231 0.00000 0.00004 0.00002 0.00006 1.90236 A20 1.99791 0.00000 0.00003 -0.00001 0.00002 1.99793 A21 1.89169 0.00000 -0.00006 0.00004 -0.00002 1.89167 A22 2.00652 0.00000 -0.00002 0.00001 -0.00001 2.00652 A23 2.06979 0.00000 0.00000 0.00005 0.00005 2.06984 A24 2.02698 0.00000 0.00000 0.00000 0.00000 2.02698 A25 2.18573 0.00000 0.00000 -0.00005 -0.00005 2.18567 A26 2.00911 0.00000 0.00000 -0.00002 -0.00001 2.00909 A27 2.07897 0.00001 -0.00003 0.00009 0.00006 2.07903 A28 2.19471 0.00000 0.00003 -0.00008 -0.00005 2.19466 A29 2.15428 0.00000 -0.00002 -0.00001 -0.00003 2.15425 A30 2.15880 0.00000 0.00001 0.00002 0.00003 2.15884 A31 1.97008 0.00000 0.00001 -0.00001 0.00000 1.97007 A32 2.15397 0.00001 0.00001 0.00004 0.00005 2.15402 A33 2.15704 -0.00001 -0.00001 -0.00005 -0.00006 2.15698 A34 1.97217 0.00000 0.00000 0.00001 0.00002 1.97219 D1 -1.86726 0.00001 0.00027 0.00003 0.00030 -1.86696 D2 0.06809 0.00000 0.00026 -0.00001 0.00025 0.06834 D3 1.02090 0.00001 -0.00017 0.00017 0.00000 1.02090 D4 -3.13889 0.00000 -0.00014 0.00001 -0.00014 -3.13903 D5 -1.00770 0.00000 -0.00016 0.00002 -0.00014 -1.00784 D6 3.02675 0.00001 -0.00014 0.00019 0.00004 3.02679 D7 -1.13305 0.00000 -0.00011 0.00002 -0.00009 -1.13314 D8 0.99815 0.00000 -0.00013 0.00003 -0.00010 0.99805 D9 -1.10903 0.00000 -0.00018 -0.00002 -0.00020 -1.10923 D10 3.06635 0.00000 -0.00022 0.00002 -0.00020 3.06615 D11 0.92510 0.00000 -0.00023 -0.00001 -0.00024 0.92486 D12 0.10831 0.00000 0.00018 0.00033 0.00051 0.10882 D13 -3.02559 0.00000 0.00021 0.00047 0.00068 -3.02491 D14 -3.02104 0.00000 0.00025 0.00049 0.00074 -3.02030 D15 0.12824 0.00000 0.00028 0.00064 0.00092 0.12915 D16 -1.15193 -0.00001 -0.00007 -0.00038 -0.00045 -1.15238 D17 3.04664 0.00000 -0.00011 -0.00030 -0.00042 3.04622 D18 0.78942 0.00000 -0.00010 -0.00031 -0.00041 0.78901 D19 1.97775 -0.00001 -0.00013 -0.00055 -0.00068 1.97708 D20 -0.10686 0.00000 -0.00018 -0.00046 -0.00064 -0.10751 D21 -2.36408 0.00000 -0.00017 -0.00047 -0.00064 -2.36472 D22 -0.00186 0.00000 -0.00001 -0.00007 -0.00008 -0.00194 D23 -3.13562 0.00000 -0.00001 -0.00007 -0.00008 -3.13570 D24 -3.13006 0.00000 0.00006 0.00012 0.00018 -3.12988 D25 0.01936 0.00000 0.00006 0.00012 0.00018 0.01954 D26 1.09445 0.00000 -0.00013 -0.00017 -0.00030 1.09414 D27 3.07114 0.00000 -0.00009 -0.00021 -0.00030 3.07084 D28 -0.94681 0.00000 -0.00014 -0.00017 -0.00031 -0.94712 D29 -2.05455 0.00000 -0.00016 -0.00031 -0.00047 -2.05502 D30 -0.07785 0.00000 -0.00012 -0.00035 -0.00047 -0.07832 D31 2.18738 0.00000 -0.00017 -0.00031 -0.00048 2.18690 D32 -3.13965 0.00000 0.00001 -0.00010 -0.00009 -3.13974 D33 0.00113 0.00000 0.00002 -0.00008 -0.00006 0.00107 D34 0.01039 0.00000 0.00004 0.00006 0.00010 0.01049 D35 -3.13202 0.00000 0.00005 0.00008 0.00013 -3.13189 D36 -2.06129 0.00000 0.00002 0.00004 0.00006 -2.06124 D37 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D38 2.29479 0.00000 -0.00001 0.00014 0.00013 2.29492 D39 -0.88466 0.00000 -0.00003 0.00010 0.00007 -0.88459 D40 0.03521 0.00000 0.00000 0.00014 0.00014 0.03535 D41 3.13894 0.00000 -0.00001 0.00010 0.00009 3.13903 D42 -1.09585 0.00000 0.00004 0.00003 0.00007 -1.09578 D43 2.01712 0.00000 0.00003 -0.00008 -0.00004 2.01707 D44 0.91319 0.00000 0.00002 -0.00005 -0.00002 0.91317 D45 -2.25703 -0.00001 0.00002 -0.00016 -0.00014 -2.25716 D46 -3.10954 0.00000 -0.00001 -0.00001 -0.00002 -3.10956 D47 0.00342 0.00000 -0.00001 -0.00012 -0.00013 0.00329 D48 0.00161 0.00000 0.00005 0.00003 0.00008 0.00169 D49 -3.10917 0.00000 0.00006 0.00014 0.00020 -3.10897 D50 3.10250 0.00000 0.00004 -0.00001 0.00003 3.10253 D51 -0.00828 0.00000 0.00004 0.00010 0.00014 -0.00813 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.778146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6969 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(1,6) 1.8809 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4853 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5067 -DE/DX = 0.0 ! ! R7 R(4,14) 1.3359 -DE/DX = 0.0 ! ! R8 R(5,8) 1.53 -DE/DX = 0.0 ! ! R9 R(5,17) 1.3329 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1046 -DE/DX = 0.0 ! ! R11 R(6,10) 1.4939 -DE/DX = 0.0 ! ! R12 R(8,9) 1.108 -DE/DX = 0.0 ! ! R13 R(8,12) 1.5078 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0838 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3432 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5716 -DE/DX = 0.0 ! ! A2 A(2,1,6) 96.6905 -DE/DX = 0.0 ! ! A3 A(3,1,6) 106.6468 -DE/DX = 0.0 ! ! A4 A(1,2,8) 117.0817 -DE/DX = 0.0 ! ! A5 A(5,4,6) 112.6325 -DE/DX = 0.0 ! ! A6 A(5,4,14) 124.8505 -DE/DX = 0.0 ! ! A7 A(6,4,14) 122.5131 -DE/DX = 0.0 ! ! A8 A(4,5,8) 111.937 -DE/DX = 0.0 ! ! A9 A(4,5,17) 125.6563 -DE/DX = 0.0 ! ! A10 A(8,5,17) 122.4052 -DE/DX = 0.0 ! ! A11 A(1,6,4) 103.0469 -DE/DX = 0.0 ! ! A12 A(1,6,7) 110.3792 -DE/DX = 0.0 ! ! A13 A(1,6,10) 104.3221 -DE/DX = 0.0 ! ! A14 A(4,6,7) 113.6236 -DE/DX = 0.0 ! ! A15 A(4,6,10) 111.1828 -DE/DX = 0.0 ! ! A16 A(7,6,10) 113.3675 -DE/DX = 0.0 ! ! A17 A(2,8,5) 106.1472 -DE/DX = 0.0 ! ! A18 A(2,8,9) 103.2967 -DE/DX = 0.0 ! ! A19 A(2,8,12) 108.9941 -DE/DX = 0.0 ! ! A20 A(5,8,9) 114.4719 -DE/DX = 0.0 ! ! A21 A(5,8,12) 108.3859 -DE/DX = 0.0 ! ! A22 A(9,8,12) 114.9652 -DE/DX = 0.0 ! ! A23 A(6,10,11) 118.5902 -DE/DX = 0.0 ! ! A24 A(6,10,12) 116.1372 -DE/DX = 0.0 ! ! A25 A(11,10,12) 125.233 -DE/DX = 0.0 ! ! A26 A(8,12,10) 115.1133 -DE/DX = 0.0 ! ! A27 A(8,12,13) 119.116 -DE/DX = 0.0 ! ! A28 A(10,12,13) 125.7478 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4314 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.6902 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8771 -DE/DX = 0.0 ! ! A32 A(5,17,18) 123.4133 -DE/DX = 0.0 ! ! A33 A(5,17,19) 123.5895 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9972 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -106.9863 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 3.9013 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 58.4935 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -179.8453 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) -57.7368 -DE/DX = 0.0 ! ! D6 D(3,1,6,4) 173.4199 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -64.9189 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 57.1896 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) -63.5429 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) 175.689 -DE/DX = 0.0 ! ! D11 D(1,2,8,12) 53.0043 -DE/DX = 0.0 ! ! D12 D(6,4,5,8) 6.2059 -DE/DX = 0.0 ! ! D13 D(6,4,5,17) -173.3536 -DE/DX = 0.0 ! ! D14 D(14,4,5,8) -173.093 -DE/DX = 0.0 ! ! D15 D(14,4,5,17) 7.3475 -DE/DX = 0.0 ! ! D16 D(5,4,6,1) -66.0007 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 174.5594 -DE/DX = 0.0 ! ! D18 D(5,4,6,10) 45.2304 -DE/DX = 0.0 ! ! D19 D(14,4,6,1) 113.317 -DE/DX = 0.0 ! ! D20 D(14,4,6,7) -6.1229 -DE/DX = 0.0 ! ! D21 D(14,4,6,10) -135.4519 -DE/DX = 0.0 ! ! D22 D(5,4,14,15) -0.1066 -DE/DX = 0.0 ! ! D23 D(5,4,14,16) -179.658 -DE/DX = 0.0 ! ! D24 D(6,4,14,15) -179.3392 -DE/DX = 0.0 ! ! D25 D(6,4,14,16) 1.1094 -DE/DX = 0.0 ! ! D26 D(4,5,8,2) 62.7071 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) 175.9635 -DE/DX = 0.0 ! ! D28 D(4,5,8,12) -54.2483 -DE/DX = 0.0 ! ! D29 D(17,5,8,2) -117.7168 -DE/DX = 0.0 ! ! D30 D(17,5,8,9) -4.4603 -DE/DX = 0.0 ! ! D31 D(17,5,8,12) 125.3278 -DE/DX = 0.0 ! ! D32 D(4,5,17,18) -179.8887 -DE/DX = 0.0 ! ! D33 D(4,5,17,19) 0.0647 -DE/DX = 0.0 ! ! D34 D(8,5,17,18) 0.5952 -DE/DX = 0.0 ! ! D35 D(8,5,17,19) -179.4514 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) -118.1033 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) 59.7274 -DE/DX = 0.0 ! ! D38 D(4,6,10,11) 131.4819 -DE/DX = 0.0 ! ! D39 D(4,6,10,12) -50.6873 -DE/DX = 0.0 ! ! D40 D(7,6,10,11) 2.0173 -DE/DX = 0.0 ! ! D41 D(7,6,10,12) 179.8481 -DE/DX = 0.0 ! ! D42 D(2,8,12,10) -62.7875 -DE/DX = 0.0 ! ! D43 D(2,8,12,13) 115.5723 -DE/DX = 0.0 ! ! D44 D(5,8,12,10) 52.3221 -DE/DX = 0.0 ! ! D45 D(5,8,12,13) -129.3181 -DE/DX = 0.0 ! ! D46 D(9,8,12,10) -178.1638 -DE/DX = 0.0 ! ! D47 D(9,8,12,13) 0.1961 -DE/DX = 0.0 ! ! D48 D(6,10,12,8) 0.0922 -DE/DX = 0.0 ! ! D49 D(6,10,12,13) -178.1423 -DE/DX = 0.0 ! ! D50 D(11,10,12,8) 177.7602 -DE/DX = 0.0 ! ! D51 D(11,10,12,13) -0.4743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.311098 -0.030381 -0.362250 2 8 0 -1.103134 -1.306892 -1.151360 3 8 0 -0.408286 1.209754 -1.119449 4 6 0 -1.473994 -1.251254 1.698053 5 6 0 -2.024504 -2.302258 0.804435 6 6 0 -1.515430 0.119877 1.074719 7 1 0 -1.198839 0.927032 1.759161 8 6 0 -2.356754 -1.754623 -0.585054 9 1 0 -2.704732 -2.518480 -1.308313 10 6 0 -2.835651 0.377792 0.424981 11 1 0 -3.344727 1.310756 0.637256 12 6 0 -3.273126 -0.568342 -0.422084 13 1 0 -4.187833 -0.528346 -0.994772 14 6 0 -0.976801 -1.470469 2.918432 15 1 0 -0.930313 -2.448685 3.375560 16 1 0 -0.585825 -0.690700 3.554868 17 6 0 -2.228300 -3.576704 1.137428 18 1 0 -2.630467 -4.313397 0.455502 19 1 0 -2.008585 -3.982016 2.115820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696908 0.000000 3 O 1.456273 2.611004 0.000000 4 C 2.662274 2.873984 3.889808 0.000000 5 C 3.075441 2.380086 4.318300 1.485336 0.000000 6 C 1.880923 2.676020 2.688489 1.506738 2.489768 7 H 2.491006 3.670246 2.998551 2.196445 3.467208 8 C 2.684653 1.446626 3.587428 2.499045 1.530025 9 H 3.579826 2.014372 4.382814 3.486949 2.230061 10 C 2.675762 2.885243 2.994917 2.475603 2.825706 11 H 3.464183 3.882778 3.423288 3.344970 3.850300 12 C 3.011078 2.405444 3.443146 2.863254 2.463711 13 H 3.959435 3.185282 4.161912 3.890864 3.326245 14 C 3.644158 4.075037 4.879682 1.335883 2.501706 15 H 4.494758 4.671891 5.819089 2.131540 2.798102 16 H 3.981873 4.774504 5.049008 2.133267 3.497399 17 C 4.301291 3.414175 5.596081 2.508186 1.332902 18 H 4.938868 3.735482 6.158227 3.501155 2.129232 19 H 4.963638 4.318633 6.323163 2.813784 2.131095 6 7 8 9 10 6 C 0.000000 7 H 1.104622 0.000000 8 C 2.641292 3.745315 0.000000 9 H 3.748894 4.852696 1.108002 0.000000 10 C 1.493875 2.181938 2.407635 3.377845 0.000000 11 H 2.226184 2.451683 3.444805 4.342567 1.083809 12 C 2.409058 3.361047 1.507832 2.216193 1.343158 13 H 3.441616 4.316984 2.241534 2.501706 2.159903 14 C 2.493712 2.672306 3.776166 4.685024 3.617830 15 H 3.497677 3.752374 4.266488 5.009202 4.508348 16 H 2.769899 2.493472 4.626779 5.610801 3.999948 17 C 3.765212 4.661542 2.510662 2.707115 4.063802 18 H 4.613096 5.586697 2.775789 2.517596 4.695773 19 H 4.260589 4.988150 3.518127 3.788304 4.748778 11 12 13 14 15 11 H 0.000000 12 C 2.158319 0.000000 13 H 2.599354 1.079935 0.000000 14 C 4.306513 4.152830 5.148931 0.000000 15 H 5.240334 4.842165 5.779182 1.080755 0.000000 16 H 4.486628 4.801324 5.805174 1.079794 1.800371 17 C 5.038238 3.545981 4.204584 3.028936 2.822487 18 H 5.672240 3.899821 4.342269 4.108878 3.859329 19 H 5.655516 4.437701 5.133492 2.831365 2.258477 16 17 18 19 16 H 0.000000 17 C 4.107404 0.000000 18 H 5.187540 1.081424 0.000000 19 H 3.863660 1.081575 1.803665 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 -1.369004 0.430830 -0.766165 2 8 0 -0.612867 -1.068684 -1.009499 3 8 0 -2.733895 0.270309 -0.284465 4 6 0 1.070839 0.939957 0.169600 5 6 0 1.526356 -0.428425 -0.185726 6 6 0 -0.334465 0.960503 0.712701 7 1 0 -0.656114 1.954712 1.070865 8 6 0 0.401662 -1.457392 -0.054322 9 1 0 0.676304 -2.481252 -0.376739 10 6 0 -0.541162 -0.126324 1.716567 11 1 0 -1.002139 0.124373 2.664878 12 6 0 -0.171389 -1.360534 1.337005 13 1 0 -0.277100 -2.259814 1.925546 14 6 0 1.799501 2.049715 0.021030 15 1 0 2.804519 2.053371 -0.376409 16 1 0 1.451201 3.035538 0.290835 17 6 0 2.758778 -0.762215 -0.568280 18 1 0 3.050879 -1.772366 -0.820769 19 1 0 3.569886 -0.052550 -0.659299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650818 0.9800435 0.8638777 ********************************************************************** 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 -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43658 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13099 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812522 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572689 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659594 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047462 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422833 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.818498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838394 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850707 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.062025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845599 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269310 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384524 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320809 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841008 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 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 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 0.840581 Mulliken charges: 1 1 S 1.187478 2 O -0.572689 3 O -0.659594 4 C 0.090301 5 C -0.047462 6 C -0.422833 7 H 0.181502 8 C 0.161606 9 H 0.149293 10 C -0.062025 11 H 0.154401 12 C -0.269310 13 H 0.169317 14 C -0.384524 15 H 0.165131 16 H 0.161807 17 C -0.320809 18 H 0.158992 19 H 0.159419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187478 2 O -0.572689 3 O -0.659594 4 C 0.090301 5 C -0.047462 6 C -0.241331 8 C 0.310898 10 C 0.092376 12 C -0.099994 14 C -0.057586 17 C -0.002398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6568 Y= 1.1131 Z= 0.5397 Tot= 3.8604 N-N= 3.512255554835D+02 E-N=-6.304208054841D+02 KE=-3.450290682020D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C8H8O2S1|SMW415|13-Mar-20 18|0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|S,-0.3110984511,-0.0303811248,-0.3 622500302|O,-1.1031344511,-1.3068924553,-1.1513597686|O,-0.4082858455, 1.2097538006,-1.1194492763|C,-1.4739938484,-1.2512536817,1.6980525515| C,-2.0245035012,-2.3022580033,0.8044354412|C,-1.5154299052,0.119876803 7,1.0747187385|H,-1.1988394088,0.9270315155,1.7591612325|C,-2.35675426 82,-1.7546230458,-0.5850544569|H,-2.7047319614,-2.5184800435,-1.308313 3334|C,-2.8356508772,0.3777917788,0.4249811012|H,-3.3447265871,1.31075 64803,0.6372558384|C,-3.2731258912,-0.5683421701,-0.4220844912|H,-4.18 78329993,-0.5283457468,-0.9947721315|C,-0.9768009102,-1.4704694187,2.9 184321478|H,-0.9303134737,-2.4486847353,3.3755602557|H,-0.5858246817,- 0.6906995768,3.5548681519|C,-2.2283004492,-3.5767037091,1.1374278016|H ,-2.6304674768,-4.3133972985,0.4555019638|H,-2.0085852627,-3.982015539 3,2.115819834||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3 .674e-009|RMSF=8.753e-006|Dipole=-0.3396807,-0.8400252,1.2189017|PG=C0 1 [X(C8H8O2S1)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:59:01 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.3110984511,-0.0303811248,-0.3622500302 O,0,-1.1031344511,-1.3068924553,-1.1513597686 O,0,-0.4082858455,1.2097538006,-1.1194492763 C,0,-1.4739938484,-1.2512536817,1.6980525515 C,0,-2.0245035012,-2.3022580033,0.8044354412 C,0,-1.5154299052,0.1198768037,1.0747187385 H,0,-1.1988394088,0.9270315155,1.7591612325 C,0,-2.3567542682,-1.7546230458,-0.5850544569 H,0,-2.7047319614,-2.5184800435,-1.3083133334 C,0,-2.8356508772,0.3777917788,0.4249811012 H,0,-3.3447265871,1.3107564803,0.6372558384 C,0,-3.2731258912,-0.5683421701,-0.4220844912 H,0,-4.1878329993,-0.5283457468,-0.9947721315 C,0,-0.9768009102,-1.4704694187,2.9184321478 H,0,-0.9303134737,-2.4486847353,3.3755602557 H,0,-0.5858246817,-0.6906995768,3.5548681519 C,0,-2.2283004492,-3.5767037091,1.1374278016 H,0,-2.6304674768,-4.3133972985,0.4555019638 H,0,-2.0085852627,-3.9820155393,2.115819834 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6969 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4563 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.8809 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4853 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.3359 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.53 calculate D2E/DX2 analytically ! ! R9 R(5,17) 1.3329 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.108 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.5078 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3432 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5716 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 96.6905 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 106.6468 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 117.0817 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 112.6325 calculate D2E/DX2 analytically ! ! A6 A(5,4,14) 124.8505 calculate D2E/DX2 analytically ! ! A7 A(6,4,14) 122.5131 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 111.937 calculate D2E/DX2 analytically ! ! A9 A(4,5,17) 125.6563 calculate D2E/DX2 analytically ! ! A10 A(8,5,17) 122.4052 calculate D2E/DX2 analytically ! ! A11 A(1,6,4) 103.0469 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 110.3792 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 104.3221 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 113.6236 calculate D2E/DX2 analytically ! ! A15 A(4,6,10) 111.1828 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 113.3675 calculate D2E/DX2 analytically ! ! A17 A(2,8,5) 106.1472 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 103.2967 calculate D2E/DX2 analytically ! ! A19 A(2,8,12) 108.9941 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 114.4719 calculate D2E/DX2 analytically ! ! A21 A(5,8,12) 108.3859 calculate D2E/DX2 analytically ! ! A22 A(9,8,12) 114.9652 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 118.5902 calculate D2E/DX2 analytically ! ! A24 A(6,10,12) 116.1372 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 125.233 calculate D2E/DX2 analytically ! ! A26 A(8,12,10) 115.1133 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 119.116 calculate D2E/DX2 analytically ! ! A28 A(10,12,13) 125.7478 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4314 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.6902 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8771 calculate D2E/DX2 analytically ! ! A32 A(5,17,18) 123.4133 calculate D2E/DX2 analytically ! ! A33 A(5,17,19) 123.5895 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9972 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -106.9863 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 3.9013 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 58.4935 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) -179.8453 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,10) -57.7368 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,4) 173.4199 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -64.9189 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,10) 57.1896 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) -63.5429 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) 175.689 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,12) 53.0043 calculate D2E/DX2 analytically ! ! D12 D(6,4,5,8) 6.2059 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,17) -173.3536 calculate D2E/DX2 analytically ! ! D14 D(14,4,5,8) -173.093 calculate D2E/DX2 analytically ! ! D15 D(14,4,5,17) 7.3475 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,1) -66.0007 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 174.5594 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,10) 45.2304 calculate D2E/DX2 analytically ! ! D19 D(14,4,6,1) 113.317 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,7) -6.1229 calculate D2E/DX2 analytically ! ! D21 D(14,4,6,10) -135.4519 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,15) -0.1066 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,16) -179.658 calculate D2E/DX2 analytically ! ! D24 D(6,4,14,15) -179.3392 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,16) 1.1094 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,2) 62.7071 calculate D2E/DX2 analytically ! ! D27 D(4,5,8,9) 175.9635 calculate D2E/DX2 analytically ! ! D28 D(4,5,8,12) -54.2483 calculate D2E/DX2 analytically ! ! D29 D(17,5,8,2) -117.7168 calculate D2E/DX2 analytically ! ! D30 D(17,5,8,9) -4.4603 calculate D2E/DX2 analytically ! ! D31 D(17,5,8,12) 125.3278 calculate D2E/DX2 analytically ! ! D32 D(4,5,17,18) -179.8887 calculate D2E/DX2 analytically ! ! D33 D(4,5,17,19) 0.0647 calculate D2E/DX2 analytically ! ! D34 D(8,5,17,18) 0.5952 calculate D2E/DX2 analytically ! ! D35 D(8,5,17,19) -179.4514 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) -118.1033 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) 59.7274 calculate D2E/DX2 analytically ! ! D38 D(4,6,10,11) 131.4819 calculate D2E/DX2 analytically ! ! D39 D(4,6,10,12) -50.6873 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,11) 2.0173 calculate D2E/DX2 analytically ! ! D41 D(7,6,10,12) 179.8481 calculate D2E/DX2 analytically ! ! D42 D(2,8,12,10) -62.7875 calculate D2E/DX2 analytically ! ! D43 D(2,8,12,13) 115.5723 calculate D2E/DX2 analytically ! ! D44 D(5,8,12,10) 52.3221 calculate D2E/DX2 analytically ! ! D45 D(5,8,12,13) -129.3181 calculate D2E/DX2 analytically ! ! D46 D(9,8,12,10) -178.1638 calculate D2E/DX2 analytically ! ! D47 D(9,8,12,13) 0.1961 calculate D2E/DX2 analytically ! ! D48 D(6,10,12,8) 0.0922 calculate D2E/DX2 analytically ! ! D49 D(6,10,12,13) -178.1423 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,8) 177.7602 calculate D2E/DX2 analytically ! ! D51 D(11,10,12,13) -0.4743 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 -0.311098 -0.030381 -0.362250 2 8 0 -1.103134 -1.306892 -1.151360 3 8 0 -0.408286 1.209754 -1.119449 4 6 0 -1.473994 -1.251254 1.698053 5 6 0 -2.024504 -2.302258 0.804435 6 6 0 -1.515430 0.119877 1.074719 7 1 0 -1.198839 0.927032 1.759161 8 6 0 -2.356754 -1.754623 -0.585054 9 1 0 -2.704732 -2.518480 -1.308313 10 6 0 -2.835651 0.377792 0.424981 11 1 0 -3.344727 1.310756 0.637256 12 6 0 -3.273126 -0.568342 -0.422084 13 1 0 -4.187833 -0.528346 -0.994772 14 6 0 -0.976801 -1.470469 2.918432 15 1 0 -0.930313 -2.448685 3.375560 16 1 0 -0.585825 -0.690700 3.554868 17 6 0 -2.228300 -3.576704 1.137428 18 1 0 -2.630467 -4.313397 0.455502 19 1 0 -2.008585 -3.982016 2.115820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696908 0.000000 3 O 1.456273 2.611004 0.000000 4 C 2.662274 2.873984 3.889808 0.000000 5 C 3.075441 2.380086 4.318300 1.485336 0.000000 6 C 1.880923 2.676020 2.688489 1.506738 2.489768 7 H 2.491006 3.670246 2.998551 2.196445 3.467208 8 C 2.684653 1.446626 3.587428 2.499045 1.530025 9 H 3.579826 2.014372 4.382814 3.486949 2.230061 10 C 2.675762 2.885243 2.994917 2.475603 2.825706 11 H 3.464183 3.882778 3.423288 3.344970 3.850300 12 C 3.011078 2.405444 3.443146 2.863254 2.463711 13 H 3.959435 3.185282 4.161912 3.890864 3.326245 14 C 3.644158 4.075037 4.879682 1.335883 2.501706 15 H 4.494758 4.671891 5.819089 2.131540 2.798102 16 H 3.981873 4.774504 5.049008 2.133267 3.497399 17 C 4.301291 3.414175 5.596081 2.508186 1.332902 18 H 4.938868 3.735482 6.158227 3.501155 2.129232 19 H 4.963638 4.318633 6.323163 2.813784 2.131095 6 7 8 9 10 6 C 0.000000 7 H 1.104622 0.000000 8 C 2.641292 3.745315 0.000000 9 H 3.748894 4.852696 1.108002 0.000000 10 C 1.493875 2.181938 2.407635 3.377845 0.000000 11 H 2.226184 2.451683 3.444805 4.342567 1.083809 12 C 2.409058 3.361047 1.507832 2.216193 1.343158 13 H 3.441616 4.316984 2.241534 2.501706 2.159903 14 C 2.493712 2.672306 3.776166 4.685024 3.617830 15 H 3.497677 3.752374 4.266488 5.009202 4.508348 16 H 2.769899 2.493472 4.626779 5.610801 3.999948 17 C 3.765212 4.661542 2.510662 2.707115 4.063802 18 H 4.613096 5.586697 2.775789 2.517596 4.695773 19 H 4.260589 4.988150 3.518127 3.788304 4.748778 11 12 13 14 15 11 H 0.000000 12 C 2.158319 0.000000 13 H 2.599354 1.079935 0.000000 14 C 4.306513 4.152830 5.148931 0.000000 15 H 5.240334 4.842165 5.779182 1.080755 0.000000 16 H 4.486628 4.801324 5.805174 1.079794 1.800371 17 C 5.038238 3.545981 4.204584 3.028936 2.822487 18 H 5.672240 3.899821 4.342269 4.108878 3.859329 19 H 5.655516 4.437701 5.133492 2.831365 2.258477 16 17 18 19 16 H 0.000000 17 C 4.107404 0.000000 18 H 5.187540 1.081424 0.000000 19 H 3.863660 1.081575 1.803665 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 -1.369004 0.430830 -0.766165 2 8 0 -0.612867 -1.068684 -1.009499 3 8 0 -2.733895 0.270309 -0.284465 4 6 0 1.070839 0.939957 0.169600 5 6 0 1.526356 -0.428425 -0.185726 6 6 0 -0.334465 0.960503 0.712701 7 1 0 -0.656114 1.954712 1.070865 8 6 0 0.401662 -1.457392 -0.054322 9 1 0 0.676304 -2.481252 -0.376739 10 6 0 -0.541162 -0.126324 1.716567 11 1 0 -1.002139 0.124373 2.664878 12 6 0 -0.171389 -1.360534 1.337005 13 1 0 -0.277100 -2.259814 1.925546 14 6 0 1.799501 2.049715 0.021030 15 1 0 2.804519 2.053371 -0.376409 16 1 0 1.451201 3.035538 0.290835 17 6 0 2.758778 -0.762215 -0.568280 18 1 0 3.050879 -1.772366 -0.820769 19 1 0 3.569886 -0.052550 -0.659299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650818 0.9800435 0.8638777 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 351.2255554835 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 3\Alternative shit\Endo_Product_Min.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) = -0.340880881294E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11398 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61299 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43658 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13099 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812522 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572689 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659594 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909699 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047462 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422833 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.818498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838394 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850707 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.062025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845599 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269310 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384524 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320809 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841008 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 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 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 0.840581 Mulliken charges: 1 1 S 1.187478 2 O -0.572689 3 O -0.659594 4 C 0.090301 5 C -0.047462 6 C -0.422833 7 H 0.181502 8 C 0.161606 9 H 0.149293 10 C -0.062025 11 H 0.154401 12 C -0.269310 13 H 0.169317 14 C -0.384524 15 H 0.165131 16 H 0.161807 17 C -0.320809 18 H 0.158992 19 H 0.159419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187478 2 O -0.572689 3 O -0.659594 4 C 0.090301 5 C -0.047462 6 C -0.241331 8 C 0.310898 10 C 0.092376 12 C -0.099994 14 C -0.057586 17 C -0.002398 APT charges: 1 1 S 1.476169 2 O -0.777493 3 O -0.775097 4 C 0.227646 5 C -0.057835 6 C -0.587234 7 H 0.174014 8 C 0.368062 9 H 0.105456 10 C 0.005151 11 H 0.172483 12 C -0.387684 13 H 0.204251 14 C -0.514732 15 H 0.186283 16 H 0.210543 17 C -0.411187 18 H 0.206526 19 H 0.174693 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.476169 2 O -0.777493 3 O -0.775097 4 C 0.227646 5 C -0.057835 6 C -0.413220 8 C 0.473517 10 C 0.177634 12 C -0.183433 14 C -0.117906 17 C -0.029968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6568 Y= 1.1131 Z= 0.5397 Tot= 3.8604 N-N= 3.512255554835D+02 E-N=-6.304208055037D+02 KE=-3.450290682040D+01 Exact polarizability: 118.137 -7.060 107.609 -5.885 8.024 57.159 Approx polarizability: 88.054 -8.807 85.188 -7.791 8.346 44.194 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 --- -1.2847 -0.8174 -0.1567 0.2779 0.4013 1.1399 Low frequencies --- 61.5047 114.7200 173.0969 Diagonal vibrational polarizability: 21.1030276 26.0272008 22.2818129 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 -- 61.5047 114.7200 173.0969 Red. masses -- 3.9452 6.6742 5.4265 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3070 3.4174 5.5009 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.05 0.04 0.11 0.03 0.02 -0.10 -0.08 -0.04 2 8 0.02 0.10 -0.09 -0.06 -0.10 0.13 -0.15 -0.12 0.05 3 8 0.00 -0.02 0.10 -0.01 0.31 -0.26 -0.10 0.25 0.05 4 6 -0.01 -0.01 -0.05 -0.07 -0.02 0.03 -0.01 0.02 -0.09 5 6 0.03 -0.02 0.04 -0.02 0.00 0.01 0.01 0.03 -0.10 6 6 0.02 -0.02 0.03 -0.02 -0.11 0.15 -0.02 -0.03 -0.12 7 1 0.05 -0.03 0.10 -0.04 -0.14 0.22 -0.06 -0.03 -0.14 8 6 -0.01 0.01 -0.09 0.03 -0.06 0.05 0.03 -0.01 -0.10 9 1 -0.03 0.02 -0.16 0.07 -0.03 0.00 0.06 0.01 -0.12 10 6 0.03 -0.07 -0.02 0.03 -0.16 0.10 0.13 -0.01 -0.06 11 1 0.04 -0.11 0.00 0.03 -0.21 0.12 0.20 0.01 -0.03 12 6 -0.02 -0.06 -0.09 0.09 -0.13 0.07 0.20 0.00 -0.03 13 1 -0.04 -0.09 -0.14 0.15 -0.15 0.05 0.35 0.03 0.03 14 6 -0.09 0.01 -0.26 -0.22 0.05 -0.19 0.06 0.01 0.18 15 1 -0.13 0.02 -0.36 -0.28 0.13 -0.36 0.11 0.03 0.30 16 1 -0.11 0.03 -0.34 -0.28 0.03 -0.22 0.06 -0.02 0.28 17 6 0.10 -0.06 0.30 -0.02 0.07 -0.06 0.10 0.02 0.21 18 1 0.13 -0.07 0.38 0.03 0.10 -0.09 0.17 0.02 0.30 19 1 0.13 -0.08 0.45 -0.06 0.12 -0.08 0.12 0.03 0.37 4 5 6 A A A Frequencies -- 217.1043 288.5352 300.3790 Red. masses -- 6.8230 8.0463 3.0536 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7576 10.7204 2.0088 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 -0.05 0.20 0.03 -0.06 -0.02 -0.01 -0.03 2 8 0.13 -0.05 -0.05 -0.23 -0.23 -0.03 0.12 0.09 -0.07 3 8 0.11 0.29 0.34 0.29 -0.11 0.15 -0.01 0.05 0.02 4 6 0.01 -0.01 0.04 -0.02 0.11 -0.03 0.00 -0.02 -0.01 5 6 0.04 0.00 0.07 -0.18 0.08 -0.10 0.04 -0.01 0.02 6 6 0.00 -0.02 -0.06 0.03 0.04 0.03 -0.03 -0.03 -0.04 7 1 -0.05 -0.02 -0.10 -0.08 0.01 0.03 -0.05 -0.03 -0.06 8 6 0.07 -0.04 0.06 -0.14 -0.01 -0.09 0.01 0.01 0.03 9 1 0.13 -0.03 0.10 -0.01 0.00 -0.02 -0.04 0.00 0.03 10 6 -0.23 -0.03 -0.11 0.08 0.02 0.02 0.06 0.02 0.03 11 1 -0.47 -0.04 -0.23 0.22 0.03 0.08 0.15 0.06 0.07 12 6 -0.18 -0.04 -0.05 -0.07 0.00 -0.06 0.08 0.02 0.05 13 1 -0.36 -0.05 -0.09 -0.13 -0.01 -0.10 0.20 0.04 0.10 14 6 -0.06 0.03 -0.05 -0.12 0.19 0.07 -0.19 0.11 0.08 15 1 -0.06 0.07 -0.04 -0.15 0.35 -0.01 -0.16 0.34 0.16 16 1 -0.13 0.03 -0.12 -0.20 0.11 0.26 -0.41 0.03 0.10 17 6 0.03 0.10 -0.08 -0.16 -0.06 0.11 -0.04 -0.25 -0.04 18 1 0.09 0.13 -0.13 -0.23 -0.10 0.16 -0.27 -0.33 0.01 19 1 -0.04 0.17 -0.15 -0.06 -0.16 0.22 0.09 -0.42 -0.16 7 8 9 A A A Frequencies -- 349.0530 362.3039 394.3794 Red. masses -- 3.9295 4.6299 2.7058 Frc consts -- 0.2821 0.3581 0.2480 IR Inten -- 8.4858 12.1374 5.3222 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.09 0.03 0.02 0.14 -0.11 0.00 -0.02 -0.05 2 8 -0.12 -0.04 0.20 0.00 0.07 0.02 0.02 0.01 -0.01 3 8 0.00 -0.08 0.00 0.12 -0.04 0.12 0.03 0.00 0.04 4 6 0.07 0.00 -0.03 -0.11 -0.16 -0.03 -0.06 0.11 0.10 5 6 0.11 0.02 -0.05 -0.02 -0.13 -0.01 -0.06 0.12 0.06 6 6 0.04 0.00 -0.05 -0.11 -0.04 -0.08 -0.08 0.01 0.04 7 1 0.14 0.01 0.04 -0.05 -0.03 -0.05 -0.18 -0.04 0.08 8 6 0.10 0.04 0.00 -0.05 -0.07 0.03 0.03 0.05 -0.02 9 1 0.09 0.05 -0.06 -0.20 -0.10 0.01 0.09 0.08 -0.08 10 6 -0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 -0.08 -0.02 11 1 -0.63 -0.12 -0.34 -0.04 0.04 -0.01 -0.18 -0.16 -0.06 12 6 0.06 -0.02 -0.02 0.17 0.02 0.13 0.16 -0.03 0.03 13 1 0.05 -0.02 -0.03 0.51 0.10 0.30 0.42 -0.02 0.08 14 6 -0.04 0.08 0.02 -0.11 -0.16 0.02 0.12 -0.03 -0.07 15 1 -0.04 0.22 0.03 -0.08 -0.15 0.10 0.11 -0.33 -0.13 16 1 -0.16 0.03 0.05 -0.14 -0.17 0.01 0.37 0.09 -0.20 17 6 0.09 -0.12 -0.03 0.05 0.11 0.00 -0.13 -0.07 0.02 18 1 -0.03 -0.17 0.01 0.29 0.20 -0.01 -0.37 -0.13 -0.05 19 1 0.18 -0.23 -0.05 -0.12 0.32 0.04 0.03 -0.26 0.04 10 11 12 A A A Frequencies -- 445.6629 470.3860 529.7132 Red. masses -- 3.3176 3.8494 3.1615 Frc consts -- 0.3882 0.5018 0.5227 IR Inten -- 15.1822 4.2964 20.8759 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 0.05 0.03 0.14 2 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 3 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 5 6 0.08 -0.03 0.22 0.05 -0.04 -0.05 -0.07 -0.04 0.13 6 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 7 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 8 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 10 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 11 1 0.28 0.06 0.05 -0.21 0.01 0.03 0.05 0.03 -0.17 12 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 13 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 0.16 0.07 0.12 14 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 15 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 16 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 17 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 18 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 -0.09 0.04 -0.06 19 1 0.06 0.01 0.21 0.18 -0.08 0.47 -0.15 0.06 -0.02 13 14 15 A A A Frequencies -- 559.9872 609.6058 615.4065 Red. masses -- 2.6943 2.2174 1.5993 Frc consts -- 0.4978 0.4855 0.3569 IR Inten -- 8.0505 10.6719 7.2425 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 2 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 3 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 4 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 5 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 6 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 7 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 8 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 9 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 10 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 11 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 12 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 13 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 14 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 15 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 16 1 0.00 0.01 0.34 -0.13 0.09 -0.45 -0.11 0.05 -0.29 17 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 18 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 19 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 16 17 18 A A A Frequencies -- 629.5255 699.5595 752.8000 Red. masses -- 2.6850 3.4287 4.6450 Frc consts -- 0.6269 0.9886 1.5509 IR Inten -- 58.3684 41.8886 4.2508 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 0.01 0.02 0.03 2 8 0.12 -0.20 -0.08 0.09 -0.09 0.00 0.08 0.03 0.07 3 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 -0.01 0.00 0.00 4 6 0.00 0.02 -0.04 0.01 -0.02 0.02 0.12 -0.04 0.34 5 6 0.01 0.03 -0.01 -0.09 -0.03 -0.11 -0.11 0.07 -0.35 6 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 -0.06 -0.07 -0.15 7 1 -0.02 -0.06 -0.02 0.25 0.13 0.34 -0.19 -0.05 -0.26 8 6 0.03 -0.02 0.04 0.08 -0.11 0.03 0.02 -0.03 0.02 9 1 0.20 -0.04 0.24 0.10 -0.14 0.12 0.05 -0.05 0.11 10 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 -0.05 11 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 0.31 0.19 0.05 12 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 -0.05 -0.03 0.02 13 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 -0.09 0.00 0.06 14 6 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 15 1 -0.10 0.02 -0.32 0.12 0.05 0.37 -0.03 -0.07 -0.06 16 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 -0.10 0.07 -0.41 17 6 0.01 0.00 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.03 18 1 -0.17 0.06 -0.47 0.03 0.01 0.05 0.09 -0.07 0.45 19 1 0.17 -0.13 0.46 -0.08 0.04 0.14 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 819.6593 841.1089 860.3476 Red. masses -- 2.2646 3.9853 1.9119 Frc consts -- 0.8964 1.6612 0.8338 IR Inten -- 11.3744 4.9025 7.3516 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 2 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 3 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 6 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 7 1 0.07 -0.07 -0.22 0.04 0.11 0.09 0.34 0.06 0.12 8 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 9 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 11 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 12 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 13 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 14 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 15 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 16 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 17 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 18 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 19 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 22 23 24 A A A Frequencies -- 930.1148 947.8101 965.3913 Red. masses -- 1.7854 1.5815 1.5879 Frc consts -- 0.9100 0.8371 0.8720 IR Inten -- 7.6535 4.3825 1.9383 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 2 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 6 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 7 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 8 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 9 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 10 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 11 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 12 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 13 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 14 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 15 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 16 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 17 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 18 1 0.54 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 19 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1027.2142 1030.3147 1041.7861 Red. masses -- 3.5240 1.3596 1.3570 Frc consts -- 2.1908 0.8503 0.8677 IR Inten -- 105.1526 35.1116 108.4760 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.18 0.08 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.01 3 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 0.01 5 6 -0.01 0.05 -0.01 0.01 0.00 0.02 0.01 0.00 0.05 6 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 7 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 -0.03 0.02 -0.08 8 6 0.29 -0.11 0.15 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 0.06 0.03 -0.11 10 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.09 0.07 0.03 -0.02 0.00 -0.01 0.01 0.04 0.01 12 6 -0.07 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 13 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 0.04 14 6 0.03 -0.03 0.01 0.06 -0.02 0.15 -0.02 0.00 -0.04 15 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 0.07 -0.03 0.19 16 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 0.07 -0.03 0.19 17 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 -0.04 0.02 -0.15 18 1 0.18 0.06 -0.15 0.05 -0.04 0.20 0.19 -0.10 0.62 19 1 -0.20 0.16 0.04 0.06 -0.04 0.20 0.15 -0.09 0.63 28 29 30 A A A Frequencies -- 1069.4411 1076.7929 1086.2596 Red. masses -- 1.7451 4.2236 1.6129 Frc consts -- 1.1759 2.8853 1.1213 IR Inten -- 36.3729 179.8306 54.3097 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 2 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 3 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 4 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 5 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 6 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 7 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 8 6 -0.03 0.05 0.13 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 9 1 -0.24 -0.19 0.70 0.15 0.01 -0.05 0.00 0.06 -0.26 10 6 0.05 0.00 -0.09 0.03 0.04 -0.02 0.02 0.03 -0.01 11 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 12 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 13 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 14 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 15 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 16 1 0.02 -0.01 0.06 -0.10 -0.08 0.10 -0.05 -0.05 0.08 17 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 18 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 19 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 31 32 33 A A A Frequencies -- 1115.4186 1146.6187 1192.4356 Red. masses -- 1.7665 1.1694 1.2258 Frc consts -- 1.2949 0.9059 1.0269 IR Inten -- 89.0619 1.9967 3.2994 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 3 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 6 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 7 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 8 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 10 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 12 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 13 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 14 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 15 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 16 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 17 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 18 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 19 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 34 35 36 A A A Frequencies -- 1198.3026 1230.0390 1262.9226 Red. masses -- 1.9582 2.0934 1.8214 Frc consts -- 1.6567 1.8662 1.7117 IR Inten -- 21.0686 8.1498 42.6220 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.03 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 3 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 6 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 7 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 8 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 11 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 12 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 13 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 14 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 15 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 16 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 17 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 18 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 19 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 37 38 39 A A A Frequencies -- 1311.2938 1313.6111 1330.6740 Red. masses -- 2.1595 2.4602 1.2071 Frc consts -- 2.1878 2.5012 1.2593 IR Inten -- 13.8840 7.4207 18.6895 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.10 -0.06 -0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 5 6 0.03 0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 6 6 -0.03 0.10 -0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 7 1 -0.16 0.00 0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 8 6 -0.05 0.00 0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 9 1 -0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 6 -0.02 -0.13 0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 11 1 -0.07 0.62 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 12 6 0.07 -0.03 -0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 13 1 -0.19 0.29 0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 14 6 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 15 1 -0.02 -0.29 -0.04 0.00 -0.25 -0.03 -0.01 0.57 0.08 16 1 -0.09 -0.04 0.04 0.01 0.00 0.00 0.46 0.17 -0.16 17 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 18 1 -0.16 -0.05 0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 19 1 -0.16 0.20 0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 40 41 42 A A A Frequencies -- 1350.2247 1734.3428 1790.7742 Red. masses -- 1.4355 8.5857 9.7846 Frc consts -- 1.5420 15.2159 18.4874 IR Inten -- 48.4685 12.5769 9.0828 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 0.01 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 -0.07 0.09 0.04 0.00 0.02 0.00 0.37 0.53 -0.08 5 6 0.01 -0.11 -0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 6 6 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 7 1 0.16 0.06 -0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 8 6 -0.01 0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 9 1 0.15 0.06 -0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 10 6 0.00 0.00 -0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 11 1 0.01 -0.04 0.01 -0.11 0.02 0.30 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 13 1 0.00 0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 14 6 0.05 0.04 -0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 15 1 0.02 -0.37 -0.06 0.00 0.01 0.00 -0.26 0.01 0.10 16 1 -0.47 -0.17 0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 17 6 0.07 0.00 -0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 18 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 19 1 -0.22 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 43 44 45 A A A Frequencies -- 1804.9597 2706.3424 2719.9929 Red. masses -- 9.9168 1.0677 1.0706 Frc consts -- 19.0352 4.6075 4.6666 IR Inten -- 0.7808 56.4557 41.4164 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 -0.01 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 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 7 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 8 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 12 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 15 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 16 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 17 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 19 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7909 2728.9506 2756.4429 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8032 IR Inten -- 86.2410 70.7711 107.4591 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 -0.01 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 7 1 0.03 -0.09 -0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.09 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 11 1 -0.01 0.00 0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 14 6 -0.01 0.01 0.01 -0.06 0.04 0.03 0.00 0.00 0.00 15 1 0.13 0.01 -0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 16 1 0.03 -0.11 -0.03 0.16 -0.59 -0.14 0.00 -0.01 0.00 17 6 0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 0.22 -0.61 -0.16 -0.05 0.13 0.04 0.00 0.01 0.00 19 1 -0.56 -0.43 0.07 0.11 0.08 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3511 2781.2609 2789.7580 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5692 176.5222 145.1250 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 10 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 12 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 14 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 15 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 16 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 17 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 18 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 19 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 1083.875431841.490912089.11647 X 0.99940 0.01029 -0.03312 Y -0.01004 0.99992 0.00781 Z 0.03320 -0.00747 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04703 0.04146 Rotational constants (GHZ): 1.66508 0.98004 0.86388 Zero-point vibrational energy 353086.6 (Joules/Mol) 84.38972 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.49 165.06 249.05 312.36 415.14 (Kelvin) 432.18 502.21 521.27 567.42 641.21 676.78 762.14 805.70 877.09 885.43 905.75 1006.51 1083.11 1179.31 1210.17 1237.85 1338.23 1363.69 1388.98 1477.93 1482.39 1498.90 1538.69 1549.26 1562.88 1604.84 1649.73 1715.65 1724.09 1769.75 1817.06 1886.66 1889.99 1914.54 1942.67 2495.33 2576.52 2596.93 3893.82 3913.46 3918.92 3926.35 3965.90 3990.23 4001.61 4013.83 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.317 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138830D-45 -45.857518 -105.590836 Total V=0 0.100116D+17 16.000505 36.842525 Vib (Bot) 0.221853D-59 -59.653934 -137.358259 Vib (Bot) 1 0.335692D+01 0.525941 1.211024 Vib (Bot) 2 0.178349D+01 0.251271 0.578573 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912199D+00 -0.039910 -0.091897 Vib (Bot) 5 0.663301D+00 -0.178289 -0.410526 Vib (Bot) 6 0.632988D+00 -0.198605 -0.457304 Vib (Bot) 7 0.528896D+00 -0.276629 -0.636963 Vib (Bot) 8 0.505125D+00 -0.296601 -0.682949 Vib (Bot) 9 0.453793D+00 -0.343142 -0.790115 Vib (Bot) 10 0.386143D+00 -0.413252 -0.951548 Vib (Bot) 11 0.358470D+00 -0.445547 -1.025909 Vib (Bot) 12 0.301997D+00 -0.519998 -1.197339 Vib (Bot) 13 0.277550D+00 -0.556659 -1.281755 Vib (Bot) 14 0.242522D+00 -0.615249 -1.416664 Vib (Bot) 15 0.238784D+00 -0.621995 -1.432196 Vib (V=0) 0.159989D+03 2.204089 5.075102 Vib (V=0) 1 0.389395D+01 0.590390 1.359424 Vib (V=0) 2 0.235225D+01 0.371484 0.855374 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154024D+01 0.187590 0.431941 Vib (V=0) 5 0.133064D+01 0.124062 0.285663 Vib (V=0) 6 0.130664D+01 0.116157 0.267461 Vib (V=0) 7 0.122783D+01 0.089137 0.205246 Vib (V=0) 8 0.121074D+01 0.083051 0.191232 Vib (V=0) 9 0.117522D+01 0.070121 0.161459 Vib (V=0) 10 0.113175D+01 0.053750 0.123764 Vib (V=0) 11 0.111522D+01 0.047362 0.109056 Vib (V=0) 12 0.108413D+01 0.035079 0.080773 Vib (V=0) 13 0.107187D+01 0.030142 0.069404 Vib (V=0) 14 0.105571D+01 0.023546 0.054216 Vib (V=0) 15 0.105409D+01 0.022878 0.052680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730974D+06 5.863902 13.502134 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014860 0.000008201 0.000001370 2 8 -0.000004282 -0.000009105 0.000008947 3 8 -0.000001528 -0.000001228 0.000005399 4 6 0.000001767 0.000014719 0.000012089 5 6 0.000008285 -0.000017660 -0.000007306 6 6 -0.000012131 -0.000014046 -0.000022271 7 1 -0.000001669 0.000000144 0.000005524 8 6 -0.000011874 0.000015454 -0.000013635 9 1 -0.000001571 -0.000000588 -0.000003307 10 6 0.000011803 0.000013620 0.000015379 11 1 -0.000003085 0.000000137 -0.000001835 12 6 -0.000011338 -0.000020046 -0.000008893 13 1 0.000004590 0.000005268 0.000000255 14 6 0.000000994 -0.000008119 -0.000004305 15 1 -0.000000097 0.000000082 -0.000001912 16 1 0.000001248 -0.000000641 0.000002030 17 6 0.000005033 0.000009615 0.000010748 18 1 -0.000001163 -0.000002170 0.000001389 19 1 0.000000157 0.000006363 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022271 RMS 0.000008753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028210 RMS 0.000005842 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09956 0.10555 Eigenvalues --- 0.10639 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19900 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27829 Eigenvalues --- 0.28046 0.28223 0.30538 0.32658 0.34455 Eigenvalues --- 0.36092 0.43422 0.48657 0.64707 0.77175 Eigenvalues --- 0.78151 Angle between quadratic step and forces= 75.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043776 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20669 0.00001 0.00000 0.00003 0.00003 3.20672 R2 2.75196 0.00000 0.00000 -0.00001 -0.00001 2.75194 R3 3.55443 0.00000 0.00000 0.00001 0.00001 3.55444 R4 2.73373 0.00000 0.00000 0.00001 0.00001 2.73373 R5 2.80688 0.00000 0.00000 0.00004 0.00004 2.80692 R6 2.84732 -0.00001 0.00000 -0.00004 -0.00004 2.84728 R7 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R8 2.89133 0.00001 0.00000 0.00002 0.00002 2.89135 R9 2.51882 -0.00001 0.00000 -0.00002 -0.00002 2.51880 R10 2.08743 0.00000 0.00000 0.00002 0.00002 2.08746 R11 2.82301 0.00000 0.00000 -0.00004 -0.00004 2.82298 R12 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 R13 2.84939 0.00000 0.00000 -0.00003 -0.00003 2.84936 R14 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R15 2.53820 0.00002 0.00000 0.00003 0.00003 2.53823 R16 2.04078 0.00000 0.00000 -0.00002 -0.00002 2.04077 R17 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R19 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R20 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 A1 1.94729 0.00000 0.00000 0.00007 0.00007 1.94737 A2 1.68757 -0.00001 0.00000 -0.00008 -0.00008 1.68749 A3 1.86134 0.00000 0.00000 -0.00003 -0.00003 1.86131 A4 2.04346 0.00000 0.00000 0.00007 0.00007 2.04353 A5 1.96581 0.00000 0.00000 -0.00002 -0.00002 1.96579 A6 2.17905 -0.00001 0.00000 -0.00007 -0.00007 2.17898 A7 2.13826 0.00001 0.00000 0.00009 0.00009 2.13835 A8 1.95367 0.00000 0.00000 -0.00002 -0.00002 1.95365 A9 2.19312 -0.00003 0.00000 -0.00016 -0.00016 2.19296 A10 2.13637 0.00003 0.00000 0.00018 0.00018 2.13655 A11 1.79851 0.00000 0.00000 -0.00012 -0.00012 1.79838 A12 1.92648 0.00000 0.00000 0.00006 0.00006 1.92654 A13 1.82076 0.00001 0.00000 0.00003 0.00003 1.82079 A14 1.98311 0.00000 0.00000 -0.00006 -0.00006 1.98305 A15 1.94051 0.00000 0.00000 0.00013 0.00013 1.94064 A16 1.97864 0.00000 0.00000 -0.00004 -0.00004 1.97860 A17 1.85262 -0.00001 0.00000 -0.00006 -0.00006 1.85256 A18 1.80287 0.00000 0.00000 0.00000 0.00000 1.80287 A19 1.90231 0.00000 0.00000 0.00004 0.00004 1.90235 A20 1.99791 0.00000 0.00000 0.00003 0.00003 1.99794 A21 1.89169 0.00000 0.00000 -0.00004 -0.00004 1.89165 A22 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A23 2.06979 0.00000 0.00000 0.00004 0.00004 2.06983 A24 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 A25 2.18573 0.00000 0.00000 -0.00005 -0.00005 2.18568 A26 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A27 2.07897 0.00001 0.00000 0.00005 0.00005 2.07902 A28 2.19471 0.00000 0.00000 -0.00004 -0.00004 2.19467 A29 2.15428 0.00000 0.00000 -0.00003 -0.00003 2.15426 A30 2.15880 0.00000 0.00000 0.00004 0.00004 2.15884 A31 1.97008 0.00000 0.00000 -0.00001 -0.00001 1.97007 A32 2.15397 0.00001 0.00000 0.00006 0.00006 2.15403 A33 2.15704 -0.00001 0.00000 -0.00008 -0.00008 2.15696 A34 1.97217 0.00000 0.00000 0.00002 0.00002 1.97219 D1 -1.86726 0.00001 0.00000 0.00023 0.00023 -1.86703 D2 0.06809 0.00000 0.00000 0.00018 0.00018 0.06828 D3 1.02090 0.00001 0.00000 0.00001 0.00001 1.02091 D4 -3.13889 0.00000 0.00000 -0.00010 -0.00010 -3.13900 D5 -1.00770 0.00000 0.00000 -0.00010 -0.00010 -1.00780 D6 3.02675 0.00001 0.00000 0.00005 0.00005 3.02680 D7 -1.13305 0.00000 0.00000 -0.00006 -0.00006 -1.13311 D8 0.99815 0.00000 0.00000 -0.00006 -0.00006 0.99809 D9 -1.10903 0.00000 0.00000 -0.00012 -0.00012 -1.10916 D10 3.06635 0.00000 0.00000 -0.00013 -0.00013 3.06622 D11 0.92510 0.00000 0.00000 -0.00018 -0.00018 0.92492 D12 0.10831 0.00000 0.00000 0.00047 0.00047 0.10879 D13 -3.02559 0.00000 0.00000 0.00066 0.00066 -3.02493 D14 -3.02104 0.00000 0.00000 0.00070 0.00070 -3.02035 D15 0.12824 0.00000 0.00000 0.00088 0.00088 0.12912 D16 -1.15193 -0.00001 0.00000 -0.00041 -0.00041 -1.15233 D17 3.04664 0.00000 0.00000 -0.00037 -0.00037 3.04627 D18 0.78942 0.00000 0.00000 -0.00038 -0.00038 0.78904 D19 1.97775 -0.00001 0.00000 -0.00062 -0.00062 1.97713 D20 -0.10686 0.00000 0.00000 -0.00058 -0.00058 -0.10745 D21 -2.36408 0.00000 0.00000 -0.00060 -0.00060 -2.36468 D22 -0.00186 0.00000 0.00000 -0.00008 -0.00008 -0.00194 D23 -3.13562 0.00000 0.00000 -0.00007 -0.00007 -3.13570 D24 -3.13006 0.00000 0.00000 0.00017 0.00017 -3.12989 D25 0.01936 0.00000 0.00000 0.00017 0.00017 0.01953 D26 1.09445 0.00000 0.00000 -0.00031 -0.00031 1.09414 D27 3.07114 0.00000 0.00000 -0.00032 -0.00032 3.07082 D28 -0.94681 0.00000 0.00000 -0.00031 -0.00031 -0.94712 D29 -2.05455 0.00000 0.00000 -0.00048 -0.00048 -2.05503 D30 -0.07785 0.00000 0.00000 -0.00050 -0.00050 -0.07835 D31 2.18738 0.00000 0.00000 -0.00048 -0.00048 2.18690 D32 -3.13965 0.00000 0.00000 -0.00009 -0.00009 -3.13974 D33 0.00113 0.00000 0.00000 -0.00006 -0.00006 0.00107 D34 0.01039 0.00000 0.00000 0.00011 0.00011 0.01050 D35 -3.13202 0.00000 0.00000 0.00014 0.00014 -3.13187 D36 -2.06129 0.00000 0.00000 0.00004 0.00004 -2.06125 D37 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D38 2.29479 0.00000 0.00000 0.00011 0.00011 2.29490 D39 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D40 0.03521 0.00000 0.00000 0.00011 0.00011 0.03532 D41 3.13894 0.00000 0.00000 0.00007 0.00007 3.13901 D42 -1.09585 0.00000 0.00000 0.00006 0.00006 -1.09579 D43 2.01712 0.00000 0.00000 -0.00003 -0.00003 2.01709 D44 0.91319 0.00000 0.00000 -0.00001 -0.00001 0.91319 D45 -2.25703 -0.00001 0.00000 -0.00009 -0.00009 -2.25712 D46 -3.10954 0.00000 0.00000 0.00001 0.00001 -3.10953 D47 0.00342 0.00000 0.00000 -0.00007 -0.00007 0.00335 D48 0.00161 0.00000 0.00000 0.00006 0.00006 0.00167 D49 -3.10917 0.00000 0.00000 0.00015 0.00015 -3.10901 D50 3.10250 0.00000 0.00000 0.00002 0.00002 3.10252 D51 -0.00828 0.00000 0.00000 0.00011 0.00011 -0.00817 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.703147D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6969 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(1,6) 1.8809 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4853 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5067 -DE/DX = 0.0 ! ! R7 R(4,14) 1.3359 -DE/DX = 0.0 ! ! R8 R(5,8) 1.53 -DE/DX = 0.0 ! ! R9 R(5,17) 1.3329 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1046 -DE/DX = 0.0 ! ! R11 R(6,10) 1.4939 -DE/DX = 0.0 ! ! R12 R(8,9) 1.108 -DE/DX = 0.0 ! ! R13 R(8,12) 1.5078 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0838 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3432 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5716 -DE/DX = 0.0 ! ! A2 A(2,1,6) 96.6905 -DE/DX = 0.0 ! ! A3 A(3,1,6) 106.6468 -DE/DX = 0.0 ! ! A4 A(1,2,8) 117.0817 -DE/DX = 0.0 ! ! A5 A(5,4,6) 112.6325 -DE/DX = 0.0 ! ! A6 A(5,4,14) 124.8505 -DE/DX = 0.0 ! ! A7 A(6,4,14) 122.5131 -DE/DX = 0.0 ! ! A8 A(4,5,8) 111.937 -DE/DX = 0.0 ! ! A9 A(4,5,17) 125.6563 -DE/DX = 0.0 ! ! A10 A(8,5,17) 122.4052 -DE/DX = 0.0 ! ! A11 A(1,6,4) 103.0469 -DE/DX = 0.0 ! ! A12 A(1,6,7) 110.3792 -DE/DX = 0.0 ! ! A13 A(1,6,10) 104.3221 -DE/DX = 0.0 ! ! A14 A(4,6,7) 113.6236 -DE/DX = 0.0 ! ! A15 A(4,6,10) 111.1828 -DE/DX = 0.0 ! ! A16 A(7,6,10) 113.3675 -DE/DX = 0.0 ! ! A17 A(2,8,5) 106.1472 -DE/DX = 0.0 ! ! A18 A(2,8,9) 103.2967 -DE/DX = 0.0 ! ! A19 A(2,8,12) 108.9941 -DE/DX = 0.0 ! ! A20 A(5,8,9) 114.4719 -DE/DX = 0.0 ! ! A21 A(5,8,12) 108.3859 -DE/DX = 0.0 ! ! A22 A(9,8,12) 114.9652 -DE/DX = 0.0 ! ! A23 A(6,10,11) 118.5902 -DE/DX = 0.0 ! ! A24 A(6,10,12) 116.1372 -DE/DX = 0.0 ! ! A25 A(11,10,12) 125.233 -DE/DX = 0.0 ! ! A26 A(8,12,10) 115.1133 -DE/DX = 0.0 ! ! A27 A(8,12,13) 119.116 -DE/DX = 0.0 ! ! A28 A(10,12,13) 125.7478 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4314 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.6902 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8771 -DE/DX = 0.0 ! ! A32 A(5,17,18) 123.4133 -DE/DX = 0.0 ! ! A33 A(5,17,19) 123.5895 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9972 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -106.9863 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 3.9013 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 58.4935 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -179.8453 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) -57.7368 -DE/DX = 0.0 ! ! D6 D(3,1,6,4) 173.4199 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -64.9189 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 57.1896 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) -63.5429 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) 175.689 -DE/DX = 0.0 ! ! D11 D(1,2,8,12) 53.0043 -DE/DX = 0.0 ! ! D12 D(6,4,5,8) 6.2059 -DE/DX = 0.0 ! ! D13 D(6,4,5,17) -173.3536 -DE/DX = 0.0 ! ! D14 D(14,4,5,8) -173.093 -DE/DX = 0.0 ! ! D15 D(14,4,5,17) 7.3475 -DE/DX = 0.0 ! ! D16 D(5,4,6,1) -66.0007 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 174.5594 -DE/DX = 0.0 ! ! D18 D(5,4,6,10) 45.2304 -DE/DX = 0.0 ! ! D19 D(14,4,6,1) 113.317 -DE/DX = 0.0 ! ! D20 D(14,4,6,7) -6.1229 -DE/DX = 0.0 ! ! D21 D(14,4,6,10) -135.4519 -DE/DX = 0.0 ! ! D22 D(5,4,14,15) -0.1066 -DE/DX = 0.0 ! ! D23 D(5,4,14,16) -179.658 -DE/DX = 0.0 ! ! D24 D(6,4,14,15) -179.3392 -DE/DX = 0.0 ! ! D25 D(6,4,14,16) 1.1094 -DE/DX = 0.0 ! ! D26 D(4,5,8,2) 62.7071 -DE/DX = 0.0 ! ! D27 D(4,5,8,9) 175.9635 -DE/DX = 0.0 ! ! D28 D(4,5,8,12) -54.2483 -DE/DX = 0.0 ! ! D29 D(17,5,8,2) -117.7168 -DE/DX = 0.0 ! ! D30 D(17,5,8,9) -4.4603 -DE/DX = 0.0 ! ! D31 D(17,5,8,12) 125.3278 -DE/DX = 0.0 ! ! D32 D(4,5,17,18) -179.8887 -DE/DX = 0.0 ! ! D33 D(4,5,17,19) 0.0647 -DE/DX = 0.0 ! ! D34 D(8,5,17,18) 0.5952 -DE/DX = 0.0 ! ! D35 D(8,5,17,19) -179.4514 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) -118.1033 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) 59.7274 -DE/DX = 0.0 ! ! D38 D(4,6,10,11) 131.4819 -DE/DX = 0.0 ! ! D39 D(4,6,10,12) -50.6873 -DE/DX = 0.0 ! ! D40 D(7,6,10,11) 2.0173 -DE/DX = 0.0 ! ! D41 D(7,6,10,12) 179.8481 -DE/DX = 0.0 ! ! D42 D(2,8,12,10) -62.7875 -DE/DX = 0.0 ! ! D43 D(2,8,12,13) 115.5723 -DE/DX = 0.0 ! ! D44 D(5,8,12,10) 52.3221 -DE/DX = 0.0 ! ! D45 D(5,8,12,13) -129.3181 -DE/DX = 0.0 ! ! D46 D(9,8,12,10) -178.1638 -DE/DX = 0.0 ! ! D47 D(9,8,12,13) 0.1961 -DE/DX = 0.0 ! ! D48 D(6,10,12,8) 0.0922 -DE/DX = 0.0 ! ! D49 D(6,10,12,13) -178.1423 -DE/DX = 0.0 ! ! D50 D(11,10,12,8) 177.7602 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:59:05 2018.