Gaussian 16 GINC-BELVIS12 APULGAR Optimization isoprothiolane CONF2 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 520 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H18O4S2)] C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 272.2559999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9286,-1.6986,-.0168;-2.6167,1.148,-.1144;1.6387,1.9128,-.1295;.7371,-1.8762,-.3001;-.4642,2.6002,.1732;2.0389,-.5442,.9329;-.0241,.285,.0845;-1.3504,-.0488,-.0121;-3.6698,-1.2897,.2829;-3.9592,-.0222,-.4723;2.1504,3.2655,-.0986;1.5842,-3.0335,-.0982;.35,1.7062,.0644;1.0319,-.7296,.2936;2.2759,3.7434,1.335;3.4858,3.2219,-.8089;1.3745,-3.6243,1.2823;1.2231,-4.0071,-1.1988;-3.8421,-1.1752,1.3532;-4.269,-2.1241,-.0824;-4.0177,-.195,-1.5473;-4.8894,.4403,-.1411;1.4676,3.9151,-.6512;2.6249,-2.7219,-.2166;2.7067,4.7452,1.3478;1.3125,3.7969,1.8409;2.9331,3.0887,1.91;3.9151,4.2236,-.8356;3.3828,2.8798,-1.8393;4.1933,2.5684,-.2956;1.9827,-4.524,1.3835;1.6699,-2.942,2.0783;.3321,-3.9074,1.4368;1.8747,-4.8789,-1.1393;1.3531,-3.5651,-2.1872;.1927,-4.3548,-1.1075; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595597/Gau-32766.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595597/" chk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isoprothiolane CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7482 1.8135 1.7454 1.8165 1.4465 1.3196 1.4484 1.3244 1.2141 1.2071 1.371 1.4698 1.4793 1.5035 1.0901 1.0903 1.0904 1.0904 1.5163 1.5132 1.0925 1.5162 1.5132 1.0927 1.0906 1.0895 1.0914 1.0901 1.0906 1.0914 1.0907 1.0892 1.0911 1.0901 1.0905 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.9926 96.0851 119.2591 119.9372 118.7284 122.2431 118.9135 114.0124 123.3628 122.617 106.9688 109.7324 107.4453 111.9744 111.785 108.8129 107.5694 109.6336 107.2992 111.8386 111.6639 108.7188 110.1352 105.9739 108.9106 112.3222 110.0332 109.3432 110.9397 105.8507 108.3031 112.2423 109.9679 109.3893 123.5631 113.704 122.6916 123.7855 111.8092 124.4041 109.4748 112.4136 111.0363 107.3747 107.8764 108.4976 109.427 111.6663 111.6259 107.5962 107.846 108.5244 109.1921 112.568 111.2309 107.3226 107.7894 108.554 109.4051 111.7173 111.6853 107.5987 107.7575 108.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -13.3277 165.6814 36.8685 -84.805 157.0416 -9.4166 171.5659 34.7273 -87.0917 155.0047 77.5251 -160.7569 -43.2244 5.6157 -176.6687 74.3424 -163.6551 -46.4347 5.7936 -173.8199 179.3618 -1.7128 -4.5818 174.3436 -166.0726 11.6656 17.7376 -164.5242 33.3556 -146.2551 -150.595 29.7943 -47.1723 73.2643 -164.6492 73.0777 -166.4857 -44.3992 -164.5271 -44.0905 77.996 177.3222 -63.4373 58.32 59.4568 178.6974 -59.5454 -62.6045 56.636 178.3933 178.8758 59.861 -61.8237 -60.8195 -179.8344 58.4809 61.633 -57.3819 -179.0666 176.852 -64.0646 58.0175 58.659 177.7423 -60.1755 -63.3601 55.7233 177.8054 176.4318 57.3963 -64.3549 -62.4042 178.5603 56.8091 59.9437 -59.0918 179.1569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 538 A 520 A 820 538 1707.6055776286 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.50D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 3.87D-07 NBFU= 519 Berny optimization. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00306 0.00551 0.00573 0.00592 0.00878 0.00959 0.00973 0.01045 0.01156 0.01599 0.02363 0.02525 0.02728 0.03123 0.04061 0.04165 0.04765 0.05083 0.05130 0.05208 0.05640 0.05678 0.05695 0.05711 0.05798 0.05837 0.05840 0.05864 0.05869 0.06253 0.06642 0.07204 0.07776 0.08008 0.10076 0.10998 0.11174 0.12042 0.15278 0.15827 0.15903 0.15997 0.15998 0.16000 0.16001 0.16002 0.16006 0.16012 0.16030 0.16076 0.16564 0.17261 0.18892 0.19470 0.20827 0.22836 0.23033 0.24592 0.24810 0.24951 0.25003 0.25014 0.25099 0.25479 0.27337 0.28607 0.30231 0.30310 0.30753 0.30823 0.30891 0.31317 0.32877 0.33522 0.34440 0.34517 0.34652 0.34662 0.34690 0.34709 0.34738 0.34743 0.34749 0.34751 0.34776 0.34780 0.34785 0.34793 0.34804 0.34869 0.34954 0.35249 0.35892 0.37742 0.38814 0.49199 0.54506 0.57249 0.62543 0.92455 0.99474 -5.46240867e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.35090 3.46906 3.34265 3.47866 2.77646 2.53371 2.78730 2.52724 2.31041 2.29698 2.59125 2.78159 2.82282 2.85858 2.06218 2.06319 2.06278 2.06331 2.87296 2.86644 2.06282 2.87248 2.86489 2.06256 2.06662 2.06327 2.06675 2.06588 2.06519 2.06685 2.06662 2.06280 2.06559 2.06586 2.06485 2.06680 1.67021 1.67496 2.07206 2.07167 2.11278 2.12221 2.04676 1.98942 2.13816 2.15548 1.86893 1.90481 1.86996 1.95461 1.95176 1.91089 1.88308 1.90233 1.86586 1.95178 1.94854 1.90957 1.90274 1.83879 1.87640 1.98354 1.92898 1.92815 1.90887 1.83807 1.86734 1.98481 1.92855 1.93038 2.15599 1.95878 2.16776 2.16482 1.95914 2.15920 1.91282 1.93879 1.92564 1.89016 1.89530 1.90026 1.91292 1.93381 1.93198 1.89236 1.89346 1.89841 1.90763 1.94083 1.93069 1.88918 1.89281 1.90161 1.91144 1.93462 1.93218 1.89267 1.89317 1.89884 -0.25494 2.87014 0.65655 -1.46262 2.75307 -0.13875 3.01953 0.59153 -1.53124 2.68963 1.40537 -2.74294 -0.68624 0.09109 -3.08818 1.39143 -2.75243 -0.69782 0.07122 -3.06237 3.09274 -0.06694 -0.10791 3.01560 -2.87366 0.22995 0.32452 -2.85506 0.89681 -2.23681 -2.30169 0.84787 -0.82405 1.26778 -2.86931 1.26341 -2.92795 -0.78185 -2.86746 -0.77564 1.37046 3.13171 -1.06349 1.04556 1.08663 -3.10857 -0.99952 -1.09270 0.99529 3.10434 3.12154 1.03388 -1.07377 -1.07972 3.11581 1.00816 1.10005 -0.98760 -3.09526 -3.11246 -1.02775 1.08779 1.12164 -3.07684 -0.96130 -1.06129 1.02342 3.13896 3.12073 1.03313 -1.07575 -1.07275 3.12283 1.01395 1.10919 -0.97841 -3.08730 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00006 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00020 -0.00019 -0.00020 -0.00022 -0.00021 -0.00022 -0.00021 -0.00019 -0.00021 -0.00021 -0.00019 -0.00020 -0.00021 -0.00019 -0.00019 -0.00022 -0.00020 -0.00020 3.35088 3.46906 3.34268 3.47865 2.77652 2.53372 2.78728 2.52722 2.31038 2.29698 2.59124 2.78166 2.82285 2.85859 2.06219 2.06320 2.06279 2.06331 2.87296 2.86640 2.06282 2.87247 2.86488 2.06257 2.06663 2.06327 2.06675 2.06589 2.06520 2.06685 2.06663 2.06281 2.06560 2.06587 2.06485 2.06680 1.67020 1.67496 2.07206 2.07170 2.11279 2.12223 2.04673 1.98942 2.13816 2.15548 1.86893 1.90482 1.86996 1.95461 1.95177 1.91088 1.88309 1.90234 1.86586 1.95178 1.94854 1.90955 1.90274 1.83878 1.87639 1.98355 1.92899 1.92815 1.90886 1.83809 1.86734 1.98481 1.92854 1.93037 2.15604 1.95873 2.16776 2.16485 1.95913 2.15918 1.91283 1.93878 1.92565 1.89015 1.89529 1.90026 1.91292 1.93382 1.93200 1.89234 1.89344 1.89841 1.90766 1.94083 1.93069 1.88918 1.89280 1.90160 1.91144 1.93462 1.93220 1.89265 1.89317 1.89884 -0.25502 2.87007 0.65659 -1.46258 2.75312 -0.13867 3.01960 0.59147 -1.53131 2.68958 1.40544 -2.74285 -0.68617 0.09101 -3.08826 1.39151 -2.75235 -0.69774 0.07122 -3.06235 3.09274 -0.06693 -0.10793 3.01559 -2.87357 0.23005 0.32464 -2.85494 0.89679 -2.23680 -2.30174 0.84785 -0.82404 1.26780 -2.86931 1.26342 -2.92792 -0.78185 -2.86746 -0.77562 1.37045 3.13167 -1.06355 1.04552 1.08658 -3.10863 -0.99957 -1.09276 0.99522 3.10428 3.12150 1.03386 -1.07382 -1.07975 3.11580 1.00812 1.10004 -0.98759 -3.09527 -3.11266 -1.02794 1.08759 1.12141 -3.07705 -0.96152 -1.06149 1.02323 3.13875 3.12052 1.03294 -1.07595 -1.07296 3.12265 1.01376 1.10897 -0.97861 -3.08750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000630 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.678817e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7732 1.8357 1.7689 1.8408 1.4692 1.3408 1.475 1.3374 1.2226 1.2155 1.3712 1.472 1.4938 1.5127 1.0913 1.0918 1.0916 1.0919 1.5203 1.5169 1.0916 1.5201 1.516 1.0915 1.0936 1.0918 1.0937 1.0932 1.0929 1.0937 1.0936 1.0916 1.0931 1.0932 1.0927 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.696 95.9682 118.7205 118.6981 121.0535 121.5937 117.2708 113.9854 122.5075 123.4999 107.0821 109.1376 107.1408 111.9912 111.8279 109.4861 107.8926 108.9954 106.9056 111.8287 111.6434 109.4101 109.0189 105.3549 107.5101 113.6483 110.5225 110.4751 109.37 105.3136 106.9906 113.7211 110.4976 110.6029 123.5289 112.2297 124.2034 124.0348 112.2505 123.713 109.5962 111.0842 110.3308 108.2982 108.5928 108.8769 109.6023 110.7989 110.6942 108.4241 108.4871 108.7707 109.2991 111.2011 110.6205 108.2423 108.4503 108.9543 109.5172 110.8458 110.7055 108.4419 108.4707 108.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -14.6072 164.447 37.6176 -83.8019 157.7391 -7.95 173.0064 33.892 -87.7339 154.1042 80.5216 -157.1588 -39.3186 5.2193 -176.9399 79.7232 -157.7028 -39.9822 4.0804 -175.4609 177.2008 -3.8354 -6.1827 172.7811 -164.6487 13.175 18.5935 -163.5828 51.3835 -128.1595 -131.8774 48.5796 -47.2144 72.6383 -164.3992 72.3881 -167.7592 -44.7966 -164.2934 -44.4407 78.5218 179.4337 -60.9336 59.9064 62.2592 -178.1081 -57.2681 -62.6071 57.0256 177.8656 178.8509 59.237 -61.5228 -61.8632 178.5229 57.7631 63.0285 -56.5854 -177.3452 -178.3308 -58.886 62.3257 64.2651 -176.2902 -55.0785 -60.8072 58.6376 179.8493 178.8047 59.194 -61.6362 -61.464 178.9252 58.095 63.5519 -56.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0362961505 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9286,-1.6986,-.0168;-2.6167,1.148,-.1144;1.6388,1.9129,-.1295;.7371,-1.8762,-.3001;-.4642,2.6002,.1732;2.0389,-.5442,.9329;-.0241,.285,.0845;-1.3504,-.0488,-.0121;-3.6698,-1.2897,.2829;-3.9592,-.0222,-.4724;2.1504,3.2655,-.0986;1.5842,-3.0335,-.0982;.35,1.7062,.0644;1.0319,-.7296,.2936;2.2759,3.7434,1.3349;3.4858,3.2219,-.8089;1.3745,-3.6243,1.2823;1.2231,-4.0071,-1.1988;-3.8421,-1.1752,1.3532;-4.269,-2.1241,-.0824;-4.0177,-.195,-1.5473;-4.8894,.4403,-.1411;1.4676,3.9151,-.6512;2.6249,-2.7219,-.2166;2.7067,4.7452,1.3478;1.3125,3.7969,1.8409;2.9331,3.0887,1.91;3.9151,4.2236,-.8356;3.3828,2.8798,-1.8393;4.1933,2.5684,-.2956;1.9827,-4.524,1.3835;1.6699,-2.942,2.0783;.3321,-3.9074,1.4368;1.8747,-4.8789,-1.1393;1.3531,-3.5651,-2.1872;.1927,-4.3548,-1.1075; 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5.118929 5.442651 8.138157 8.352447 6.843056 6.858616 3.077442 2.447641 0.000000 3.683063 2.397863 6.806573 6.267021 5.116668 6.985811 4.906038 3.602659 2.167659 1.091856 7.764258 7.542040 5.496362 6.073766 8.250538 8.975272 7.567267 8.077799 2.448996 2.652643 1.782094 0.000000 6.613598 5.080467 2.077341 5.626201 2.438440 4.883701 3.976191 4.927007 7.462541 6.842905 1.091596 6.744584 2.556473 4.715936 2.160212 2.156576 7.778340 7.472013 7.702355 8.436032 7.042200 7.425253 0.000000 4.800364 6.587727 4.459467 2.075499 6.061816 2.451217 3.998956 4.849964 6.613452 7.257588 5.685872 1.091460 4.851225 2.554170 6.262914 5.655062 2.159572 2.157353 6.916873 7.096317 7.399509 8.275367 6.472572 0.000000 8.114458 6.768946 3.383832 6.920802 4.033571 5.392115 5.395724 6.492661 8.984279 8.585145 2.150016 7.768616 4.080624 5.771741 1.093609 2.808399 8.602873 8.765085 8.965058 10.026205 9.006369 9.082246 2.507846 7.234879 0.000000 6.686291 5.302039 2.704329 5.934968 2.753129 4.370997 4.113394 5.072923 7.417589 7.092716 2.167421 6.917894 2.894211 4.674356 1.091833 3.486551 7.556993 8.047535 7.302982 8.483257 7.639947 7.546966 2.493962 6.559288 1.771398 0.000000 7.147652 6.416394 2.685644 5.684116 3.929881 3.871671 4.497603 5.728679 8.227475 8.116533 2.159364 6.349233 3.517483 4.498901 1.093676 2.781214 7.072690 7.477790 8.166616 9.233832 8.592978 8.730404 3.066639 5.740202 1.776178 1.777893 0.000000 8.358954 7.389023 3.339242 6.580668 4.794565 5.648212 5.658874 6.861977 9.521274 9.079384 2.146769 7.291378 4.482236 5.811294 2.804392 1.093218 8.482176 7.898476 9.783945 10.444355 9.209714 9.769690 2.506663 6.694551 2.627889 3.803480 3.144764 0.000000 7.163322 6.514180 2.613926 5.267763 4.307047 4.882028 4.658045 5.814123 8.442643 8.033476 2.161581 6.014506 3.742162 4.759946 3.485928 1.092854 7.338831 6.416458 8.859445 9.271462 8.020943 8.837402 2.483562 5.550219 3.804872 4.311680 3.777376 1.773313 0.000000 7.415598 7.052093 2.631902 5.271202 4.692832 4.217113 4.802720 6.133534 8.796237 8.623595 2.160930 5.766623 3.967351 4.548304 2.789668 1.093729 6.927951 6.459346 9.038923 9.673641 8.796632 9.426089 3.066782 5.057289 3.159570 3.783343 2.581549 1.774725 1.777587 0.000000 4.969548 7.504838 6.558583 3.390133 7.710895 4.004158 5.402510 5.769638 6.595840 7.667901 7.888053 2.146007 6.601257 4.069206 8.287160 8.058424 1.093611 2.820387 6.768414 6.796954 7.879585 8.621307 8.629649 2.491073 9.317061 8.372198 7.716804 9.104750 7.990432 7.464379 0.000000 3.888989 6.150602 5.446209 2.699578 6.328399 2.731180 4.103708 4.466346 5.436817 6.484783 6.792356 2.168466 5.304099 2.882469 7.029395 7.246660 1.091588 3.486451 5.441694 5.849415 6.886602 7.370326 7.501092 2.504832 8.094375 6.952266 6.512479 8.287889 7.326104 6.747750 1.770575 0.000000 3.389204 6.169377 6.222540 2.718961 6.913144 3.938592 4.539167 4.526841 4.937555 6.068862 7.664494 2.162323 5.930735 3.547510 8.172019 8.072042 1.093065 2.769829 5.200211 5.053159 6.254702 7.012819 8.224968 3.068371 9.250182 8.091950 7.806012 9.157633 7.924507 7.696830 1.774095 1.778055 0.000000 5.509431 7.819545 6.478591 3.342623 7.881836 4.804472 5.682132 6.132061 7.269058 8.006229 7.733802 2.144961 6.727777 4.483233 8.551740 7.546574 2.800388 1.093207 7.795301 7.402991 7.876997 9.075213 8.366923 2.509882 9.502199 8.857618 8.133389 8.574887 7.147753 7.048848 2.636986 3.807269 3.116465 0.000000 4.999609 6.801878 5.251287 2.615897 6.660353 4.323963 4.688871 5.232304 6.763651 7.187331 6.449096 2.161306 5.547352 3.745851 7.478656 6.216690 3.486121 1.092671 7.412786 7.029801 6.955653 8.277763 6.962511 2.482087 8.383270 7.835644 7.234105 7.238308 5.668719 5.895362 3.810256 4.311977 3.772803 1.773353 0.000000 4.116102 6.504698 6.083887 2.634793 7.045577 4.693265 4.817614 4.937075 5.780476 6.463369 7.449255 2.160331 6.015308 3.966371 8.373935 7.513963 2.792793 1.093703 6.444010 5.831573 6.237160 7.532795 7.894785 3.067121 9.370205 8.523156 8.150956 8.582668 7.037483 7.247216 3.185690 3.777634 2.573094 1.774512 1.777695 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2766,.0699;1.0355,-2.7795,-.2128;-2.4543,-.0475,-.2153;.6889,1.8504,-.3637;-1.6502,-2.148,-.0036;-.7828,1.6585,1.3342;-.1535,-.2952,.1049;1.0032,-1.023,-.007;3.5258,-1.8436,.3443;2.8503,-2.9059,-.4943;-3.8395,-.5308,-.295;.8962,3.2863,-.0978;-1.471,-.9388,-.0244;-.1328,1.1614,.4355;-4.365,-.7632,1.1126;-4.5955,.5406,-1.0575;1.8928,3.4499,1.0382;1.3693,3.8729,-1.4133;3.5056,-2.0883,1.4076;4.5572,-1.6729,.0295;3.0548,-2.7739,-1.5584;3.1497,-3.9106,-.1893;-3.8293,-1.4655,-.8588;-.0734,3.7022,.1816;-5.3997,-1.1138,1.0646;-3.7715,-1.5169,1.6339;-4.3384,.1674,1.6866;-5.6397,.2392,-1.1754;-4.1641,.6875,-2.0508;-4.5678,1.4915,-.5176;2.0232,4.514,1.2543;1.5404,2.9574,1.9465;2.864,3.0315,.7615;1.525,4.9488,-1.2984;.6275,3.7129,-2.1995;2.3142,3.417,-1.7224; 0.3740585 0.2820577 0.1764543 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 538 538 538 538 538 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 2.20257826e+00 -4.76903206e-01 -5.12887171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001622013 -0.012107359 -0.000660836 -0.005065326 0.011702645 -0.000141768 0.011938727 -0.003855475 -0.003313066 -0.005742250 -0.006270678 -0.007787822 -0.008514572 0.015631091 0.002175817 0.015347559 -0.000181928 0.009946622 0.003930981 0.001382913 0.000814556 0.001298439 -0.000515429 0.000038556 -0.006574360 -0.002443798 0.001548965 -0.006985094 -0.001261453 -0.001796579 0.003932184 0.009425172 -0.000924428 0.006747779 -0.008158343 -0.000005429 -0.001794901 -0.012147166 0.000288370 -0.007664324 0.009332658 -0.002019355 -0.000440513 0.001858409 0.004425582 0.003344296 0.000276376 -0.002538359 -0.000226984 -0.001094033 0.004685075 -0.000322212 -0.002629634 -0.003468016 0.000326422 0.000478941 0.001500955 -0.000343543 -0.001172116 -0.000508423 0.000600011 -0.000246651 -0.001521914 -0.000987062 0.000826506 0.000483949 -0.001993213 -0.001566940 0.000169498 -0.000470468 0.002455111 0.000454712 0.000941849 0.001956000 -0.000610903 -0.002184789 -0.001236631 -0.000558058 0.001028090 -0.002021315 -0.000158741 0.000560346 0.002264156 0.000181131 -0.001434119 -0.001401448 -0.001255614 -0.000102584 -0.001717225 0.001483356 0.001363389 -0.001611599 -0.000442654 0.000048639 0.002629821 -0.000051570 -0.001929817 0.000186455 -0.000943062 0.001535171 -0.001617735 0.000569848 0.000033215 0.002160704 -0.000890592 -0.001822978 0.000689993 0.000830198 0.015631091 0.004391195 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1565.75150275803 -1565.75150850749 -0.000005749465 -1565.75150847452 0.000000032969 -1565.75150858584 -0.000000111312 -1565.75150859125 -0.000000005410 -1565.75150859227 -0.000000001024 -1565.75150859224 0.000000000030 -1565.75150859235 -0.000000000105 -1565.75150859217 0.000000000177 -1565.75150859 9 1.561410350744e+03 -7.074543331778e+03 2.256127693100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79952.100S 2022-12-14T22:22:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.316520 -0.136784 0.054732 0.088023 -0.260460 -0.334696 0.855635 1.121918 -0.280628 -0.421709 -0.136633 -0.025355 -1.022314 -0.565739 -0.313337 -0.555809 -0.395646 -0.593245 0.231481 0.221021 0.235559 0.223040 0.180120 0.186459 0.159805 0.163620 0.163175 0.162772 0.159418 0.164204 0.160702 0.170551 0.164092 0.163315 0.167211 0.162022 -0.00000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12043 -19.11556 -10.31752 -10.31219 -10.26846 -10.23337 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02933 -1.02322 -0.88644 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43104 -0.41813 -0.41389 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33586 -0.32704 -0.31168 -0.30853 -0.29679 -0.28244 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12355 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14745 0.15443 0.15532 0.15844 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18964 0.19446 0.19715 0.20319 0.20431 0.20987 0.21266 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24444 0.24700 0.25621 0.26194 0.26482 0.26632 0.27341 0.27503 0.27709 0.28126 0.28601 0.28994 0.29211 0.29412 0.29833 0.30304 0.30510 0.30935 0.31585 0.31785 0.32273 0.32770 0.33536 0.33937 0.34638 0.34922 0.35324 0.36225 0.36409 0.36504 0.37046 0.37892 0.38253 0.38411 0.39826 0.40127 0.40529 0.41317 0.42006 0.42286 0.42326 0.43233 0.43522 0.44912 0.45784 0.46192 0.46522 0.46999 0.48327 0.49166 0.50008 0.50228 0.51530 0.52870 0.53110 0.54043 0.54767 0.55420 0.56534 0.56790 0.56874 0.57585 0.58373 0.58580 0.59790 0.60581 0.62828 0.63050 0.64138 0.64724 0.64783 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68601 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71863 0.72208 0.72363 0.73470 0.73944 0.74479 0.74776 0.74891 0.76412 0.77443 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84738 0.85842 0.86636 0.87719 0.87729 0.89332 0.91079 0.91689 0.93367 0.93830 0.95591 0.96332 0.97040 0.98523 0.99634 1.00405 1.02466 1.03573 1.04217 1.06139 1.06942 1.07869 1.09726 1.10948 1.11781 1.12782 1.13145 1.14814 1.16155 1.16574 1.17787 1.18839 1.20335 1.21740 1.22637 1.24244 1.24885 1.27250 1.28311 1.29311 1.30922 1.32777 1.33195 1.34155 1.35172 1.36780 1.38772 1.39554 1.43020 1.43484 1.44542 1.45322 1.46727 1.46874 1.47479 1.48038 1.49027 1.49347 1.50159 1.51358 1.53301 1.55056 1.55619 1.55750 1.56101 1.56274 1.57897 1.58038 1.58250 1.58807 1.58917 1.59542 1.60179 1.60519 1.62267 1.62760 1.63480 1.65069 1.65910 1.66721 1.68290 1.68860 1.69021 1.69491 1.70103 1.70381 1.71516 1.72982 1.74621 1.75101 1.76573 1.78331 1.78595 1.79435 1.79980 1.80923 1.81382 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89681 1.92039 1.93380 1.94593 1.95124 1.96371 1.96986 1.98501 2.00180 2.01821 2.02452 2.03674 2.04608 2.06743 2.07673 2.07777 2.08795 2.12214 2.13155 2.14076 2.15389 2.15834 2.16853 2.17335 2.18863 2.23160 2.25901 2.27970 2.28448 2.29518 2.31313 2.33993 2.37017 2.37556 2.38032 2.38528 2.42892 2.47166 2.48527 2.48710 2.50613 2.50736 2.51303 2.52545 2.53133 2.53260 2.53407 2.53483 2.53707 2.56930 2.58308 2.58580 2.59070 2.60558 2.61088 2.63277 2.64557 2.65749 2.66985 2.67577 2.68330 2.68496 2.71048 2.71362 2.72065 2.72625 2.74854 2.76017 2.77799 2.79335 2.81347 2.81991 2.83026 2.86788 2.86942 2.87956 2.90188 2.91590 2.92210 2.95816 2.96042 2.97066 2.97948 3.01123 3.02819 3.03967 3.05984 3.08964 3.10533 3.11691 3.15814 3.17291 3.17688 3.18769 3.23279 3.25345 3.26123 3.28415 3.29706 3.31632 3.36690 3.37750 3.41761 3.42048 3.45208 3.60344 3.61092 3.66978 3.68595 3.75585 3.79161 3.79303 3.80225 3.80369 3.80561 3.84537 3.84561 3.85735 3.85965 3.98889 4.00064 4.09313 4.09826 4.11839 4.13004 4.17789 4.19350 4.26514 4.32460 4.35057 5.05749 5.08002 5.10221 5.13525 5.24428 5.25488 5.35625 5.39413 5.60712 5.68047 5.89051 5.90460 7.94131 8.02925 17.31143 17.31925 17.43635 17.47145 17.51552 17.52589 23.52847 23.81482 23.81933 23.83384 23.83695 23.85497 23.88915 23.97389 23.97957 23.98726 23.99071 24.06844 49.90970 49.91815 50.01003 50.03099 189.10981 189.21573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342999 -0.232385 0.061727 0.127142 -0.282167 -0.313076 1.111875 0.856390 -0.260655 -0.422277 -0.129862 -0.042029 -0.620285 -0.942604 -0.312405 -0.549254 -0.392552 -0.585727 0.234961 0.223453 0.238857 0.225827 0.183006 0.189722 0.162625 0.164442 0.163462 0.165083 0.161258 0.164970 0.162796 0.175039 0.162506 0.165361 0.164928 0.162846 -0.00000 2.12533188e+00 1.13208657e-01 -7.78699908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4021 0.2877 -1.9793 5.7604 -90.5686 -112.3426 -126.4656 -10.7205 4.0776 -2.8650 19.2236 -2.5503 -16.6733 -10.7205 4.0776 -2.8650 -3.1188 49.7732 -6.8853 70.4690 -50.0356 -6.4243 0.7068 -6.4870 -10.7082 6.3293 -3935.3283 -3067.8497 -555.4615 -123.6371 27.7798 -90.7101 1.9951 11.9476 -6.0622 -1204.9100 -854.6161 -661.0279 5.1120 -0.6581 -2.7191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1565.7515086 4.092E-9 7.985E-6 13.7925289,-1.4054284,-12.3871005,8.4442928,-3.6594932,-0.7055098 C01 [X(C12H18O4S2)] -1.3889852 -1.6118973 -0.7802133 0.000000247 0.000000190 -0.000004042 -0.000009311 0.000004848 -0.000000637 0.000000225 -0.000021014 0.000004439 0.000002317 0.000009231 0.000008790 0.000008217 -0.000018331 0.000007896 0.000000868 0.000001508 0.000004028 -0.000013830 -0.000013473 -0.000000000 0.000005831 -0.000006476 -0.000000082 0.000003787 -0.000006322 -0.000003858 0.000005802 0.000008053 0.000001945 0.000014483 0.000017582 0.000007444 -0.000006444 0.000002765 -0.000013122 -0.000011413 0.000041536 0.000001984 0.000009561 -0.000021652 -0.000013051 -0.000002271 -0.000004852 0.000004150 -0.000011795 -0.000000903 0.000013071 0.000004528 0.000000832 -0.000009757 -0.000000917 0.000004758 -0.000002716 -0.000001764 -0.000003834 -0.000000700 -0.000000147 -0.000001323 -0.000003866 -0.000001841 0.000002094 -0.000002856 -0.000001244 -0.000001533 -0.000000751 -0.000002523 0.000001539 0.000007292 0.000001944 0.000000983 -0.000002956 -0.000000310 -0.000000601 0.000011448 -0.000001248 -0.000002203 0.000008839 0.000000447 -0.000003695 0.000008618 0.000001499 0.000005371 0.000008179 0.000000544 0.000004918 0.000003947 0.000002012 0.000001618 0.000005341 -0.000000360 -0.000005457 -0.000008195 0.000000812 -0.000003956 -0.000005602 -0.000002539 -0.000002381 -0.000009138 0.000003114 0.000002057 -0.000009646 0.000000844 0.000006093 -0.000007265 0.000000874 0.000002032 -0.000009172 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0663,-1.6839,.1775;-2.7866,1.1847,-.0969;1.6001,1.8172,-.1055;.7979,-1.7655,-.2612;-.4731,2.688,.1118;1.6797,-.5737,1.4381;-.1691,.3254,.2142;-1.4948,-.0069,.1037;-3.8312,-1.2629,.456;-4.1331,-.0383,-.3792;2.2085,3.1523,-.183;1.6924,-2.9087,.0004;.2766,1.7225,.0875;.8695,-.6974,.5405;2.4063,3.6892,1.2255;3.504,2.9595,-.9482;1.1234,-3.7446,1.1354;1.7868,-3.6529,-1.317;-3.9922,-1.0816,1.52;-4.4215,-2.1253,.1401;-4.1809,-.2748,-1.4438;-5.0655,.4393,-.0714;1.5252,3.7925,-.7441;2.6637,-2.4964,.2791;2.8684,4.6794,1.1791;1.4523,3.7803,1.7487;3.0612,3.0252,1.7968;4.0079,3.9227,-1.0647;3.3101,2.5487,-1.9421;4.1727,2.2809,-.4111;1.8025,-4.575,1.3483;1.0129,-3.1517,2.0453;.1493,-4.1564,.8594;2.4567,-4.5096,-1.2054;2.1828,-3.0045,-2.1023;.8036,-4.0197,-1.6253; Gaussian 16 GINC-BELVIS12 APULGAR Optimization isoprothiolane CONF2 octanol EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0663,-1.6839,.1775;-2.7866,1.1847,-.0969;1.6001,1.8172,-.1055;.7979,-1.7655,-.2612;-.4731,2.688,.1118;1.6797,-.5737,1.4381;-.1691,.3254,.2142;-1.4948,-.0069,.1037;-3.8312,-1.2629,.456;-4.1331,-.0383,-.3792;2.2085,3.1523,-.183;1.6924,-2.9087,.0004;.2766,1.7225,.0875;.8695,-.6974,.5405;2.4063,3.6892,1.2255;3.504,2.9595,-.9482;1.1234,-3.7446,1.1354;1.7868,-3.6529,-1.317;-3.9922,-1.0816,1.52;-4.4215,-2.1253,.1401;-4.1809,-.2748,-1.4438;-5.0655,.4393,-.0714;1.5252,3.7925,-.7441;2.6637,-2.4964,.2791;2.8683,4.6794,1.1791;1.4523,3.7803,1.7487;3.0612,3.0252,1.7968;4.0079,3.9227,-1.0647;3.3101,2.5487,-1.9421;4.1727,2.2809,-.4111;1.8025,-4.575,1.3483;1.0129,-3.1517,2.0453;.1493,-4.1564,.8594;2.4567,-4.5096,-1.2054;2.1828,-3.0045,-2.1023;.8036,-4.0197,-1.6253; Optimization isoprothiolane CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7732 1.8357 1.7689 1.8408 1.4692 1.3408 1.475 1.3374 1.2226 1.2155 1.3712 1.472 1.4938 1.5127 1.0913 1.0918 1.0916 1.0919 1.5203 1.5169 1.0916 1.5201 1.516 1.0915 1.0936 1.0918 1.0937 1.0932 1.0929 1.0937 1.0936 1.0916 1.0931 1.0932 1.0927 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.696 95.9682 118.7205 118.6981 121.0535 121.5937 117.2708 113.9854 122.5075 123.4999 107.0821 109.1376 107.1408 111.9912 111.8279 109.4861 107.8926 108.9954 106.9056 111.8287 111.6434 109.4101 109.0189 105.3549 107.5101 113.6483 110.5225 110.4751 109.37 105.3136 106.9906 113.7211 110.4976 110.6029 123.5289 112.2297 124.2034 124.0348 112.2505 123.713 109.5962 111.0842 110.3308 108.2982 108.5928 108.8769 109.6023 110.7989 110.6942 108.4241 108.4871 108.7707 109.2991 111.2011 110.6205 108.2423 108.4503 108.9543 109.5172 110.8458 110.7055 108.4419 108.4707 108.7958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -14.6072 164.447 37.6176 -83.8019 157.7391 -7.95 173.0064 33.892 -87.7339 154.1042 80.5216 -157.1588 -39.3186 5.2193 -176.9399 79.7232 -157.7028 -39.9822 4.0804 -175.4609 177.2008 -3.8354 -6.1827 172.7811 -164.6487 13.175 18.5935 -163.5828 51.3835 -128.1595 -131.8774 48.5796 -47.2144 72.6383 -164.3992 72.3881 -167.7592 -44.7966 -164.2934 -44.4407 78.5218 179.4337 -60.9336 59.9064 62.2592 -178.1081 -57.2681 -62.6071 57.0256 177.8656 178.8509 59.237 -61.5228 -61.8632 178.5229 57.7631 63.0285 -56.5854 -177.3452 -178.3308 -58.886 62.3257 64.2651 -176.2902 -55.0785 -60.8072 58.6376 179.8493 178.8047 59.194 -61.6362 -61.464 178.9252 58.095 63.5519 -56.0588 -176.889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00122 0.00229 0.00237 0.00316 0.00318 0.00590 0.00669 0.00701 0.00900 0.01208 0.01412 0.01745 0.02665 0.03010 0.03615 0.03714 0.03724 0.04083 0.04138 0.04349 0.04351 0.04387 0.04391 0.04446 0.04450 0.04511 0.04571 0.04571 0.05452 0.05767 0.05768 0.06857 0.06861 0.07041 0.07520 0.08129 0.09014 0.09798 0.10405 0.12220 0.12226 0.12506 0.12535 0.12549 0.12669 0.13588 0.13634 0.13701 0.14646 0.14657 0.14673 0.14679 0.16332 0.17021 0.17807 0.18194 0.18774 0.19153 0.19210 0.19384 0.19647 0.20124 0.21544 0.22148 0.23465 0.24956 0.25597 0.26556 0.28250 0.28701 0.29067 0.29362 0.29407 0.31122 0.32199 0.32223 0.33307 0.33349 0.33432 0.33473 0.33503 0.33538 0.33544 0.33662 0.33699 0.33727 0.33964 0.34091 0.34121 0.34256 0.34313 0.34332 0.34427 0.34687 0.34887 0.44012 0.46166 0.46725 0.51237 0.55788 0.77445 0.80854 Angle between quadratic step and forces= 76.96 degrees. 1 2 0.00025391 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.35090 3.46906 3.34265 3.47866 2.77646 2.53371 2.78730 2.52724 2.31041 2.29698 2.59125 2.78159 2.82282 2.85858 2.06218 2.06319 2.06278 2.06331 2.87296 2.86644 2.06282 2.87248 2.86489 2.06256 2.06662 2.06327 2.06675 2.06588 2.06519 2.06685 2.06662 2.06280 2.06559 2.06586 2.06485 2.06680 1.67021 1.67496 2.07206 2.07167 2.11278 2.12221 2.04676 1.98942 2.13816 2.15548 1.86893 1.90481 1.86996 1.95461 1.95176 1.91089 1.88308 1.90233 1.86586 1.95178 1.94854 1.90957 1.90274 1.83879 1.87640 1.98354 1.92898 1.92815 1.90887 1.83807 1.86734 1.98481 1.92855 1.93038 2.15599 1.95878 2.16776 2.16482 1.95914 2.15920 1.91282 1.93879 1.92564 1.89016 1.89530 1.90026 1.91292 1.93381 1.93198 1.89236 1.89346 1.89841 1.90763 1.94083 1.93069 1.88918 1.89281 1.90161 1.91144 1.93462 1.93218 1.89267 1.89317 1.89884 -0.25494 2.87014 0.65655 -1.46262 2.75307 -0.13875 3.01953 0.59153 -1.53124 2.68963 1.40537 -2.74294 -0.68624 0.09109 -3.08818 1.39143 -2.75243 -0.69782 0.07122 -3.06237 3.09274 -0.06694 -0.10791 3.01560 -2.87366 0.22995 0.32452 -2.85506 0.89681 -2.23681 -2.30169 0.84787 -0.82405 1.26778 -2.86931 1.26341 -2.92795 -0.78185 -2.86746 -0.77564 1.37046 3.13171 -1.06349 1.04556 1.08663 -3.10857 -0.99952 -1.09270 0.99529 3.10434 3.12154 1.03388 -1.07377 -1.07972 3.11581 1.00816 1.10005 -0.98760 -3.09526 -3.11246 -1.02775 1.08779 1.12164 -3.07684 -0.96130 -1.06129 1.02342 3.13896 3.12073 1.03313 -1.07575 -1.07275 3.12283 1.01395 1.10919 -0.97841 -3.08730 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00007 -0.00003 0.00009 0.00000 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00009 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00005 0.00007 0.00006 -0.00004 -0.00005 0.00009 0.00010 0.00011 -0.00003 -0.00000 -0.00001 -0.00000 -0.00003 -0.00003 0.00023 0.00023 0.00025 0.00025 -0.00017 -0.00014 -0.00019 -0.00016 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00009 -0.00010 -0.00009 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00026 -0.00024 -0.00027 -0.00029 -0.00026 -0.00029 -0.00028 -0.00026 -0.00028 -0.00026 -0.00024 -0.00025 -0.00027 -0.00024 -0.00025 -0.00027 -0.00025 -0.00026 -0.00000 -0.00001 0.00007 -0.00003 0.00009 0.00000 -0.00002 -0.00005 -0.00004 0.00001 -0.00002 0.00009 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00005 0.00007 0.00006 -0.00004 -0.00005 0.00009 0.00010 0.00011 -0.00003 -0.00000 -0.00001 -0.00000 -0.00003 -0.00003 0.00023 0.00023 0.00025 0.00025 -0.00017 -0.00014 -0.00019 -0.00016 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00009 -0.00010 -0.00009 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00026 -0.00024 -0.00027 -0.00029 -0.00026 -0.00029 -0.00028 -0.00026 -0.00028 -0.00026 -0.00024 -0.00025 -0.00027 -0.00024 -0.00025 -0.00027 -0.00025 -0.00026 3.35089 3.46905 3.34272 3.47862 2.77655 2.53371 2.78728 2.52719 2.31037 2.29699 2.59123 2.78168 2.82285 2.85860 2.06219 2.06320 2.06279 2.06331 2.87295 2.86640 2.06282 2.87248 2.86488 2.06257 2.06663 2.06327 2.06675 2.06589 2.06520 2.06685 2.06663 2.06281 2.06560 2.06587 2.06485 2.06680 1.67021 1.67496 2.07205 2.07170 2.11278 2.12224 2.04673 1.98941 2.13818 2.15547 1.86894 1.90482 1.86997 1.95461 1.95177 1.91088 1.88309 1.90235 1.86587 1.95177 1.94853 1.90954 1.90273 1.83877 1.87637 1.98356 1.92900 1.92817 1.90884 1.83810 1.86734 1.98482 1.92854 1.93038 2.15603 1.95873 2.16776 2.16484 1.95914 2.15917 1.91282 1.93879 1.92565 1.89015 1.89529 1.90026 1.91292 1.93382 1.93200 1.89234 1.89344 1.89841 1.90767 1.94082 1.93068 1.88919 1.89280 1.90160 1.91143 1.93461 1.93221 1.89266 1.89317 1.89884 -0.25494 2.87015 0.65655 -1.46262 2.75307 -0.13876 3.01952 0.59153 -1.53126 2.68962 1.40542 -2.74287 -0.68618 0.09105 -3.08823 1.39152 -2.75233 -0.69771 0.07119 -3.06237 3.09273 -0.06694 -0.10794 3.01557 -2.87343 0.23018 0.32477 -2.85481 0.89665 -2.23694 -2.30188 0.84771 -0.82405 1.26780 -2.86933 1.26342 -2.92791 -0.78186 -2.86748 -0.77562 1.37043 3.13165 -1.06356 1.04551 1.08658 -3.10863 -0.99956 -1.09279 0.99518 3.10425 3.12151 1.03387 -1.07381 -1.07975 3.11579 1.00811 1.10007 -0.98757 -3.09525 -3.11272 -1.02800 1.08752 1.12135 -3.07711 -0.96159 -1.06157 1.02316 3.13868 3.12047 1.03289 -1.07600 -1.07302 3.12259 1.01369 1.10892 -0.97866 -3.08756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000985 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.669228e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 9 8 10 11 13 12 14 13 14 8 13 14 10 19 20 21 22 15 16 23 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7732 1.8357 1.7689 1.8408 1.4692 1.3408 1.475 1.3374 1.2226 1.2155 1.3712 1.472 1.4938 1.5127 1.0913 1.0918 1.0916 1.0919 1.5203 1.5169 1.0916 1.5201 1.516 1.0915 1.0936 1.0918 1.0937 1.0932 1.0929 1.0937 1.0936 1.0916 1.0931 1.0932 1.0927 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 11 12 8 8 13 1 1 2 1 1 1 10 10 19 2 2 2 9 9 21 3 3 3 15 15 16 4 4 4 17 17 18 3 3 5 4 4 6 11 11 11 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 12 12 12 34 34 35 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 10 13 14 13 14 14 2 7 7 10 19 20 19 20 20 9 21 22 21 22 22 15 16 23 16 23 23 17 18 24 18 24 24 5 7 7 6 7 7 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 95.696 95.9682 118.7205 118.6981 121.0535 121.5937 117.2708 113.9854 122.5075 123.4999 107.0821 109.1376 107.1408 111.9912 111.8279 109.4861 107.8926 108.9954 106.9056 111.8287 111.6434 109.4101 109.0189 105.3549 107.5101 113.6483 110.5225 110.4751 109.37 105.3136 106.9906 113.7211 110.4976 110.6029 123.5289 112.2297 124.2034 124.0348 112.2505 123.713 109.5962 111.0842 110.3308 108.2982 108.5928 108.8769 109.6023 110.7989 110.6942 108.4241 108.4871 108.7707 109.2991 111.2011 110.6205 108.2423 108.4503 108.9543 109.5172 110.8458 110.7055 108.4419 108.4707 108.7958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 8 8 8 10 10 8 8 8 13 13 13 11 11 14 14 14 12 12 13 13 14 14 8 8 14 14 8 8 13 13 1 1 1 19 19 19 20 20 20 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 18 18 18 24 24 24 4 4 4 17 17 17 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 8 8 9 9 9 8 8 10 10 10 11 11 11 13 13 12 12 12 14 14 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 10 19 20 1 7 9 21 22 15 16 23 5 7 17 18 24 6 7 1 2 1 2 3 5 3 5 4 6 4 6 2 21 22 2 21 22 2 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -14.6072 164.447 37.6176 -83.8019 157.7391 -7.95 173.0064 33.892 -87.7339 154.1042 80.5216 -157.1588 -39.3186 5.2193 -176.9399 79.7232 -157.7028 -39.9822 4.0804 -175.4609 177.2008 -3.8354 -6.1827 172.7811 -164.6487 13.175 18.5935 -163.5828 51.3835 -128.1595 -131.8774 48.5796 -47.2144 72.6383 -164.3992 72.3881 -167.7592 -44.7966 -164.2934 -44.4407 78.5218 179.4337 -60.9336 59.9064 62.2592 -178.1081 -57.2681 -62.6071 57.0256 177.8656 178.8509 59.237 -61.5228 -61.8632 178.5229 57.7631 63.0285 -56.5854 -177.3452 -178.3308 -58.886 62.3257 64.2651 -176.2902 -55.0785 -60.8072 58.6376 179.8493 178.8047 59.194 -61.6362 -61.464 178.9252 58.095 63.5519 -56.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1691.2888674640 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363197219 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.970388 0.000000 5.077410 4.432021 0.000000 2.898675 4.645315 3.674754 0.000000 4.653590 2.766872 2.259072 4.646283 0.000000 4.105321 5.039439 2.847062 2.255136 4.127008 0.000000 2.763689 2.772466 2.336155 2.352184 2.384263 2.392561 0.000000 1.773217 1.768855 3.598568 2.912428 2.882090 3.489900 1.371229 0.000000 1.835749 2.718076 6.269102 4.711220 5.196638 5.639997 3.999082 2.675898 0.000000 2.699929 1.840826 6.032188 5.226027 4.590155 6.113715 4.024659 2.682280 1.512695 0.000000 6.464727 5.369313 1.469241 5.116748 2.737407 4.097725 3.715120 4.876228 7.508723 7.101726 0.000000 3.957122 6.068502 4.728060 1.474975 6.002067 2.742168 3.737675 4.311549 5.781570 6.505324 6.085773 0.000000 4.135330 3.115515 1.340781 3.543938 1.222617 3.010912 1.471954 2.475730 5.091473 4.771165 2.418597 4.843589 0.000000 3.118292 4.161243 2.697128 1.337358 3.667074 1.215508 1.493771 2.501559 4.735415 5.128983 4.139683 2.420436 2.532376 0.000000 7.069129 5.915003 2.434304 5.878047 3.245551 4.329665 4.355532 5.489862 8.001396 7.696317 1.520307 6.748609 3.114255 4.698276 0.000000 7.338671 6.591296 2.374821 5.488261 4.124818 4.637520 4.666997 5.907124 8.579380 8.224076 1.516853 6.214380 3.608095 4.746551 2.542088 0.000000 3.916411 6.411330 5.718471 2.444040 6.706315 3.233481 4.368535 4.678683 5.582951 6.607696 7.105153 1.520051 5.630683 3.115059 7.544237 7.413079 0.000000 4.577845 6.768071 5.605802 2.378031 6.881520 4.133243 4.690068 5.106936 6.357535 6.999267 6.911936 1.516033 5.757442 3.609196 7.794548 6.841710 2.542243 0.000000 2.423700 3.033917 6.505334 5.156077 5.345779 5.695158 4.278017 3.065601 1.091260 2.171493 7.699065 6.161311 5.304581 4.974305 7.986786 8.866546 5.780059 6.932324 0.000000 2.396536 3.699414 7.201631 5.247114 6.225651 6.427795 4.908636 3.613092 1.091796 2.169891 8.480266 6.165426 6.072983 5.494923 9.033598 9.479086 5.861659 6.557413 1.782621 0.000000 3.014243 2.426578 6.291840 5.329961 4.994580 6.537642 4.382199 3.111488 2.169735 1.091578 7.359279 6.596827 5.118929 5.442651 8.138157 8.352447 6.843056 6.858616 3.077442 2.447641 0.000000 3.683063 2.397863 6.806573 6.267021 5.116668 6.985811 4.906038 3.602659 2.167659 1.091856 7.764258 7.542040 5.496362 6.073766 8.250538 8.975272 7.567267 8.077799 2.448996 2.652643 1.782094 0.000000 6.613598 5.080467 2.077341 5.626201 2.438440 4.883701 3.976191 4.927007 7.462541 6.842905 1.091596 6.744584 2.556473 4.715936 2.160212 2.156576 7.778340 7.472013 7.702355 8.436032 7.042200 7.425253 0.000000 4.800364 6.587727 4.459467 2.075499 6.061816 2.451217 3.998956 4.849964 6.613452 7.257588 5.685872 1.091460 4.851225 2.554170 6.262914 5.655062 2.159572 2.157353 6.916873 7.096317 7.399509 8.275367 6.472572 0.000000 8.114458 6.768946 3.383832 6.920802 4.033571 5.392115 5.395724 6.492661 8.984279 8.585145 2.150016 7.768616 4.080624 5.771741 1.093609 2.808399 8.602873 8.765085 8.965058 10.026205 9.006369 9.082246 2.507846 7.234879 0.000000 6.686291 5.302039 2.704329 5.934968 2.753129 4.370997 4.113394 5.072923 7.417589 7.092716 2.167421 6.917894 2.894211 4.674356 1.091833 3.486551 7.556993 8.047535 7.302982 8.483257 7.639947 7.546966 2.493962 6.559288 1.771398 0.000000 7.147652 6.416394 2.685644 5.684116 3.929881 3.871671 4.497603 5.728679 8.227475 8.116533 2.159364 6.349233 3.517483 4.498901 1.093676 2.781214 7.072690 7.477790 8.166616 9.233832 8.592978 8.730404 3.066639 5.740202 1.776178 1.777893 0.000000 8.358954 7.389023 3.339242 6.580668 4.794565 5.648212 5.658874 6.861977 9.521274 9.079384 2.146769 7.291378 4.482236 5.811294 2.804392 1.093218 8.482176 7.898476 9.783945 10.444355 9.209714 9.769690 2.506663 6.694551 2.627889 3.803480 3.144764 0.000000 7.163322 6.514180 2.613926 5.267763 4.307047 4.882028 4.658045 5.814123 8.442643 8.033476 2.161581 6.014506 3.742162 4.759946 3.485928 1.092854 7.338831 6.416458 8.859445 9.271462 8.020943 8.837402 2.483562 5.550219 3.804872 4.311680 3.777376 1.773313 0.000000 7.415598 7.052093 2.631902 5.271202 4.692832 4.217113 4.802720 6.133534 8.796237 8.623595 2.160930 5.766623 3.967351 4.548304 2.789668 1.093729 6.927951 6.459346 9.038923 9.673641 8.796632 9.426089 3.066782 5.057289 3.159570 3.783343 2.581549 1.774725 1.777587 0.000000 4.969548 7.504838 6.558583 3.390133 7.710895 4.004158 5.402510 5.769638 6.595840 7.667901 7.888053 2.146007 6.601257 4.069206 8.287160 8.058424 1.093611 2.820387 6.768414 6.796954 7.879585 8.621307 8.629649 2.491073 9.317061 8.372198 7.716804 9.104750 7.990432 7.464379 0.000000 3.888989 6.150602 5.446209 2.699578 6.328399 2.731180 4.103708 4.466346 5.436817 6.484783 6.792356 2.168466 5.304099 2.882469 7.029395 7.246660 1.091588 3.486451 5.441694 5.849415 6.886602 7.370326 7.501092 2.504832 8.094375 6.952266 6.512479 8.287889 7.326104 6.747750 1.770575 0.000000 3.389204 6.169377 6.222540 2.718961 6.913144 3.938592 4.539167 4.526841 4.937555 6.068862 7.664494 2.162323 5.930735 3.547510 8.172019 8.072042 1.093065 2.769829 5.200211 5.053159 6.254702 7.012819 8.224968 3.068371 9.250182 8.091950 7.806012 9.157633 7.924507 7.696830 1.774095 1.778055 0.000000 5.509431 7.819545 6.478591 3.342623 7.881836 4.804472 5.682132 6.132061 7.269058 8.006229 7.733802 2.144961 6.727777 4.483233 8.551740 7.546574 2.800388 1.093207 7.795301 7.402991 7.876997 9.075213 8.366923 2.509882 9.502199 8.857618 8.133389 8.574887 7.147753 7.048848 2.636986 3.807269 3.116465 0.000000 4.999609 6.801878 5.251287 2.615897 6.660353 4.323963 4.688871 5.232304 6.763651 7.187331 6.449096 2.161306 5.547352 3.745851 7.478656 6.216690 3.486121 1.092671 7.412786 7.029801 6.955653 8.277763 6.962511 2.482087 8.383270 7.835644 7.234105 7.238308 5.668719 5.895362 3.810256 4.311977 3.772803 1.773353 0.000000 4.116102 6.504698 6.083887 2.634793 7.045577 4.693265 4.817614 4.937075 5.780476 6.463369 7.449255 2.160331 6.015308 3.966371 8.373935 7.513963 2.792793 1.093703 6.444010 5.831573 6.237160 7.532795 7.894785 3.067121 9.370205 8.523156 8.150956 8.582668 7.037483 7.247216 3.185690 3.777634 2.573094 1.774512 1.777695 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2766,.0699;1.0355,-2.7795,-.2128;-2.4543,-.0475,-.2153;.6889,1.8504,-.3637;-1.6502,-2.148,-.0036;-.7828,1.6585,1.3342;-.1535,-.2952,.1049;1.0032,-1.023,-.007;3.5258,-1.8436,.3443;2.8503,-2.9059,-.4943;-3.8395,-.5308,-.295;.8962,3.2863,-.0978;-1.471,-.9388,-.0244;-.1328,1.1614,.4355;-4.365,-.7632,1.1126;-4.5955,.5406,-1.0575;1.8928,3.4499,1.0382;1.3693,3.8729,-1.4133;3.5056,-2.0883,1.4076;4.5572,-1.6729,.0295;3.0548,-2.7739,-1.5584;3.1497,-3.9106,-.1893;-3.8293,-1.4655,-.8588;-.0734,3.7022,.1816;-5.3997,-1.1138,1.0646;-3.7715,-1.5169,1.6339;-4.3384,.1674,1.6866;-5.6397,.2392,-1.1754;-4.1641,.6875,-2.0508;-4.5678,1.4915,-.5176;2.0232,4.514,1.2543;1.5404,2.9574,1.9465;2.864,3.0315,.7615;1.525,4.9488,-1.2984;.6275,3.7129,-2.1995;2.3142,3.417,-1.7224; 0.3740585 0.2820577 0.1764543 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75150859225 -1565.75150859221 0.000000000040 -1565.75150859 2 1.561410349356e+03 -7.074543326611e+03 2.256127689320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.40D-14 1.00D-09 XBig12= 2.56D+02 1.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.40D-14 1.00D-09 XBig12= 5.27D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 3.40D-14 1.00D-09 XBig12= 6.44D-01 1.17D-01. 108 vectors produced by pass 3 Test12= 3.40D-14 1.00D-09 XBig12= 3.57D-03 6.90D-03. 108 vectors produced by pass 4 Test12= 3.40D-14 1.00D-09 XBig12= 9.26D-06 2.87D-04. 87 vectors produced by pass 5 Test12= 3.40D-14 1.00D-09 XBig12= 1.76D-08 9.98D-06. 34 vectors produced by pass 6 Test12= 3.40D-14 1.00D-09 XBig12= 2.59D-11 5.54D-07. 3 vectors produced by pass 7 Test12= 3.40D-14 1.00D-09 XBig12= 4.07D-14 2.21D-08. 1 vectors produced by pass 8 Test12= 3.40D-14 1.00D-09 XBig12= 4.76D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 665 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.950 -26.119 290.872 -8.180 6.696 200.159 347.604 -21.139 324.831 -13.176 10.131 227.188 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54899.900S 2022-12-14T23:00:47.000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12043 -19.11556 -10.31752 -10.31219 -10.26846 -10.23337 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02933 -1.02322 -0.88644 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43104 -0.41813 -0.41389 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33586 -0.32704 -0.31168 -0.30853 -0.29679 -0.28244 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12355 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14745 0.15443 0.15532 0.15844 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18964 0.19446 0.19715 0.20319 0.20431 0.20987 0.21266 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24444 0.24700 0.25621 0.26194 0.26482 0.26632 0.27341 0.27503 0.27709 0.28126 0.28601 0.28994 0.29211 0.29412 0.29833 0.30304 0.30510 0.30935 0.31585 0.31785 0.32273 0.32770 0.33536 0.33937 0.34638 0.34922 0.35324 0.36225 0.36409 0.36504 0.37046 0.37892 0.38253 0.38411 0.39826 0.40127 0.40529 0.41317 0.42006 0.42286 0.42326 0.43233 0.43522 0.44912 0.45784 0.46192 0.46522 0.46999 0.48327 0.49166 0.50008 0.50228 0.51530 0.52870 0.53110 0.54043 0.54767 0.55420 0.56534 0.56790 0.56874 0.57585 0.58373 0.58580 0.59790 0.60581 0.62828 0.63050 0.64138 0.64724 0.64783 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68601 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71863 0.72208 0.72363 0.73470 0.73944 0.74479 0.74776 0.74891 0.76412 0.77443 0.78456 0.78506 0.79174 0.79533 0.80177 0.81100 0.82985 0.84738 0.85842 0.86636 0.87719 0.87729 0.89332 0.91079 0.91689 0.93367 0.93830 0.95591 0.96332 0.97040 0.98523 0.99634 1.00405 1.02466 1.03573 1.04217 1.06139 1.06942 1.07869 1.09726 1.10948 1.11781 1.12782 1.13145 1.14814 1.16155 1.16574 1.17787 1.18839 1.20335 1.21740 1.22637 1.24244 1.24885 1.27250 1.28311 1.29311 1.30922 1.32777 1.33195 1.34155 1.35172 1.36780 1.38772 1.39554 1.43020 1.43484 1.44542 1.45322 1.46727 1.46874 1.47479 1.48038 1.49027 1.49347 1.50159 1.51358 1.53301 1.55056 1.55619 1.55750 1.56101 1.56274 1.57897 1.58038 1.58250 1.58807 1.58917 1.59542 1.60179 1.60519 1.62267 1.62760 1.63480 1.65069 1.65910 1.66721 1.68290 1.68860 1.69021 1.69491 1.70103 1.70381 1.71516 1.72982 1.74621 1.75101 1.76573 1.78331 1.78595 1.79435 1.79980 1.80923 1.81382 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89681 1.92039 1.93380 1.94593 1.95124 1.96371 1.96986 1.98501 2.00180 2.01821 2.02452 2.03674 2.04608 2.06743 2.07673 2.07777 2.08795 2.12214 2.13155 2.14076 2.15389 2.15834 2.16853 2.17335 2.18863 2.23160 2.25901 2.27970 2.28448 2.29518 2.31313 2.33993 2.37017 2.37556 2.38032 2.38528 2.42892 2.47166 2.48527 2.48710 2.50613 2.50736 2.51303 2.52545 2.53133 2.53260 2.53407 2.53483 2.53707 2.56930 2.58308 2.58580 2.59070 2.60558 2.61088 2.63277 2.64557 2.65749 2.66985 2.67577 2.68330 2.68496 2.71048 2.71362 2.72065 2.72625 2.74854 2.76017 2.77799 2.79335 2.81347 2.81991 2.83026 2.86788 2.86942 2.87956 2.90188 2.91590 2.92210 2.95816 2.96042 2.97066 2.97948 3.01123 3.02819 3.03967 3.05984 3.08964 3.10533 3.11691 3.15814 3.17291 3.17688 3.18769 3.23279 3.25345 3.26123 3.28415 3.29706 3.31632 3.36690 3.37750 3.41761 3.42048 3.45208 3.60344 3.61092 3.66978 3.68595 3.75585 3.79161 3.79303 3.80225 3.80369 3.80561 3.84537 3.84561 3.85735 3.85965 3.98889 4.00064 4.09313 4.09826 4.11839 4.13004 4.17789 4.19350 4.26514 4.32460 4.35057 5.05749 5.08002 5.10221 5.13525 5.24428 5.25488 5.35625 5.39413 5.60712 5.68047 5.89051 5.90460 7.94131 8.02925 17.31143 17.31925 17.43635 17.47145 17.51552 17.52589 23.52847 23.81482 23.81933 23.83384 23.83695 23.85497 23.88915 23.97389 23.97957 23.98726 23.99071 24.06844 49.90970 49.91815 50.01003 50.03099 189.10981 189.21573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342999 -0.232385 0.061727 0.127142 -0.282167 -0.313076 1.111875 0.856390 -0.260655 -0.422276 -0.129862 -0.042029 -0.620285 -0.942604 -0.312405 -0.549254 -0.392552 -0.585727 0.234961 0.223453 0.238857 0.225827 0.183006 0.189722 0.162625 0.164442 0.163462 0.165083 0.161258 0.164970 0.162796 0.175039 0.162506 0.165361 0.164928 0.162846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O C C C C C C C C C C C C -0.342999 -0.232385 0.061727 0.127142 -0.282167 -0.313076 1.111875 0.856390 0.197759 0.042407 0.053144 0.147693 -0.620285 -0.942604 0.178124 -0.057943 0.107788 -0.092592 -0.00000 2.12533181e+00 1.13208158e-01 -7.78700133e-01 3.27950337e+02 -2.61188467e+01 2.90871551e+02 -8.17981589e+00 6.69642978e+00 2.00159193e+02 -10.6878 -4.4576 -0.0017 0.0003 0.0015 10.9245 17.7450 32.3381 49.0903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2634 32.2341 48.9902 57.5640 62.6903 78.6194 87.8664 114.0996 120.4389 132.8893 170.3964 217.7454 222.1792 224.9828 229.8985 250.1901 257.0340 265.0446 276.5785 288.4389 332.0810 363.4219 408.9142 420.9416 431.5748 443.1989 456.9926 479.7439 490.0161 495.3373 562.4909 660.0212 672.4440 680.7044 734.9634 785.0550 797.1303 835.5553 852.0385 872.8149 893.3463 900.3856 918.2655 945.6985 948.9980 949.8002 959.8237 961.2498 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isoprothiolane CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1691.2888674640 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363197219 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.970388 0.000000 5.077410 4.432021 0.000000 2.898675 4.645315 3.674754 0.000000 4.653590 2.766872 2.259072 4.646283 0.000000 4.105321 5.039439 2.847062 2.255136 4.127008 0.000000 2.763689 2.772466 2.336155 2.352184 2.384263 2.392561 0.000000 1.773217 1.768855 3.598568 2.912428 2.882090 3.489900 1.371229 0.000000 1.835749 2.718076 6.269102 4.711220 5.196638 5.639997 3.999082 2.675898 0.000000 2.699929 1.840826 6.032188 5.226027 4.590155 6.113715 4.024659 2.682280 1.512695 0.000000 6.464727 5.369313 1.469241 5.116748 2.737407 4.097725 3.715120 4.876228 7.508723 7.101726 0.000000 3.957122 6.068502 4.728060 1.474975 6.002067 2.742168 3.737675 4.311549 5.781570 6.505324 6.085773 0.000000 4.135330 3.115515 1.340781 3.543938 1.222617 3.010912 1.471954 2.475730 5.091473 4.771165 2.418597 4.843589 0.000000 3.118292 4.161243 2.697128 1.337358 3.667074 1.215508 1.493771 2.501559 4.735415 5.128983 4.139683 2.420436 2.532376 0.000000 7.069129 5.915003 2.434304 5.878047 3.245551 4.329665 4.355532 5.489862 8.001396 7.696317 1.520307 6.748609 3.114255 4.698276 0.000000 7.338671 6.591296 2.374821 5.488261 4.124818 4.637520 4.666997 5.907124 8.579380 8.224076 1.516853 6.214380 3.608095 4.746551 2.542088 0.000000 3.916411 6.411330 5.718471 2.444040 6.706315 3.233481 4.368535 4.678683 5.582951 6.607696 7.105153 1.520051 5.630683 3.115059 7.544237 7.413079 0.000000 4.577845 6.768071 5.605802 2.378031 6.881520 4.133243 4.690068 5.106936 6.357535 6.999267 6.911936 1.516033 5.757442 3.609196 7.794548 6.841710 2.542243 0.000000 2.423700 3.033917 6.505334 5.156077 5.345779 5.695158 4.278017 3.065601 1.091260 2.171493 7.699065 6.161311 5.304581 4.974305 7.986786 8.866546 5.780059 6.932324 0.000000 2.396536 3.699414 7.201631 5.247114 6.225651 6.427795 4.908636 3.613092 1.091796 2.169891 8.480266 6.165426 6.072983 5.494923 9.033598 9.479086 5.861659 6.557413 1.782621 0.000000 3.014243 2.426578 6.291840 5.329961 4.994580 6.537642 4.382199 3.111488 2.169735 1.091578 7.359279 6.596827 5.118929 5.442651 8.138157 8.352447 6.843056 6.858616 3.077442 2.447641 0.000000 3.683063 2.397863 6.806573 6.267021 5.116668 6.985811 4.906038 3.602659 2.167659 1.091856 7.764258 7.542040 5.496362 6.073766 8.250538 8.975272 7.567267 8.077799 2.448996 2.652643 1.782094 0.000000 6.613598 5.080467 2.077341 5.626201 2.438440 4.883701 3.976191 4.927007 7.462541 6.842905 1.091596 6.744584 2.556473 4.715936 2.160212 2.156576 7.778340 7.472013 7.702355 8.436032 7.042200 7.425253 0.000000 4.800364 6.587727 4.459467 2.075499 6.061816 2.451217 3.998956 4.849964 6.613452 7.257588 5.685872 1.091460 4.851225 2.554170 6.262914 5.655062 2.159572 2.157353 6.916873 7.096317 7.399509 8.275367 6.472572 0.000000 8.114458 6.768946 3.383832 6.920802 4.033571 5.392115 5.395724 6.492661 8.984279 8.585145 2.150016 7.768616 4.080624 5.771741 1.093609 2.808399 8.602873 8.765085 8.965058 10.026205 9.006369 9.082246 2.507846 7.234879 0.000000 6.686291 5.302039 2.704329 5.934968 2.753129 4.370997 4.113394 5.072923 7.417589 7.092716 2.167421 6.917894 2.894211 4.674356 1.091833 3.486551 7.556993 8.047535 7.302982 8.483257 7.639947 7.546966 2.493962 6.559288 1.771398 0.000000 7.147652 6.416394 2.685644 5.684116 3.929881 3.871671 4.497603 5.728679 8.227475 8.116533 2.159364 6.349233 3.517483 4.498901 1.093676 2.781214 7.072690 7.477790 8.166616 9.233832 8.592978 8.730404 3.066639 5.740202 1.776178 1.777893 0.000000 8.358954 7.389023 3.339242 6.580668 4.794565 5.648212 5.658874 6.861977 9.521274 9.079384 2.146769 7.291378 4.482236 5.811294 2.804392 1.093218 8.482176 7.898476 9.783945 10.444355 9.209714 9.769690 2.506663 6.694551 2.627889 3.803480 3.144764 0.000000 7.163322 6.514180 2.613926 5.267763 4.307047 4.882028 4.658045 5.814123 8.442643 8.033476 2.161581 6.014506 3.742162 4.759946 3.485928 1.092854 7.338831 6.416458 8.859445 9.271462 8.020943 8.837402 2.483562 5.550219 3.804872 4.311680 3.777376 1.773313 0.000000 7.415598 7.052093 2.631902 5.271202 4.692832 4.217113 4.802720 6.133534 8.796237 8.623595 2.160930 5.766623 3.967351 4.548304 2.789668 1.093729 6.927951 6.459346 9.038923 9.673641 8.796632 9.426089 3.066782 5.057289 3.159570 3.783343 2.581549 1.774725 1.777587 0.000000 4.969548 7.504838 6.558583 3.390133 7.710895 4.004158 5.402510 5.769638 6.595840 7.667901 7.888053 2.146007 6.601257 4.069206 8.287160 8.058424 1.093611 2.820387 6.768414 6.796954 7.879585 8.621307 8.629649 2.491073 9.317061 8.372198 7.716804 9.104750 7.990432 7.464379 0.000000 3.888989 6.150602 5.446209 2.699578 6.328399 2.731180 4.103708 4.466346 5.436817 6.484783 6.792356 2.168466 5.304099 2.882469 7.029395 7.246660 1.091588 3.486451 5.441694 5.849415 6.886602 7.370326 7.501092 2.504832 8.094375 6.952266 6.512479 8.287889 7.326104 6.747750 1.770575 0.000000 3.389204 6.169377 6.222540 2.718961 6.913144 3.938592 4.539167 4.526841 4.937555 6.068862 7.664494 2.162323 5.930735 3.547510 8.172019 8.072042 1.093065 2.769829 5.200211 5.053159 6.254702 7.012819 8.224968 3.068371 9.250182 8.091950 7.806012 9.157633 7.924507 7.696830 1.774095 1.778055 0.000000 5.509431 7.819545 6.478591 3.342623 7.881836 4.804472 5.682132 6.132061 7.269058 8.006229 7.733802 2.144961 6.727777 4.483233 8.551740 7.546574 2.800388 1.093207 7.795301 7.402991 7.876997 9.075213 8.366923 2.509882 9.502199 8.857618 8.133389 8.574887 7.147753 7.048848 2.636986 3.807269 3.116465 0.000000 4.999609 6.801878 5.251287 2.615897 6.660353 4.323963 4.688871 5.232304 6.763651 7.187331 6.449096 2.161306 5.547352 3.745851 7.478656 6.216690 3.486121 1.092671 7.412786 7.029801 6.955653 8.277763 6.962511 2.482087 8.383270 7.835644 7.234105 7.238308 5.668719 5.895362 3.810256 4.311977 3.772803 1.773353 0.000000 4.116102 6.504698 6.083887 2.634793 7.045577 4.693265 4.817614 4.937075 5.780476 6.463369 7.449255 2.160331 6.015308 3.966371 8.373935 7.513963 2.792793 1.093703 6.444010 5.831573 6.237160 7.532795 7.894785 3.067121 9.370205 8.523156 8.150956 8.582668 7.037483 7.247216 3.185690 3.777634 2.573094 1.774512 1.777695 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2766,.0699;1.0355,-2.7795,-.2128;-2.4543,-.0475,-.2153;.6889,1.8504,-.3637;-1.6502,-2.148,-.0036;-.7828,1.6585,1.3342;-.1535,-.2952,.1049;1.0032,-1.023,-.007;3.5258,-1.8436,.3443;2.8503,-2.9059,-.4943;-3.8395,-.5308,-.295;.8962,3.2863,-.0978;-1.471,-.9388,-.0244;-.1328,1.1614,.4355;-4.365,-.7632,1.1126;-4.5955,.5406,-1.0575;1.8928,3.4499,1.0382;1.3693,3.8729,-1.4133;3.5056,-2.0883,1.4076;4.5572,-1.6729,.0295;3.0548,-2.7739,-1.5584;3.1497,-3.9106,-.1893;-3.8293,-1.4655,-.8588;-.0734,3.7022,.1816;-5.3997,-1.1138,1.0646;-3.7715,-1.5169,1.6339;-4.3384,.1674,1.6866;-5.6397,.2392,-1.1754;-4.1641,.6875,-2.0508;-4.5678,1.4915,-.5176;2.0232,4.514,1.2543;1.5404,2.9574,1.9465;2.864,3.0315,.7615;1.525,4.9488,-1.2984;.6275,3.7129,-2.1995;2.3142,3.417,-1.7224; 0.3740585 0.2820577 0.1764543 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75150859225 -1565.75150859 1 1.561410349826e+03 -7.074543327715e+03 2.256127689954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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. Fock matrices will be formed incrementally for 20 cycles. PT906.400S 2022-12-14T23:01:31.000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12043 -19.11556 -10.31752 -10.31219 -10.26846 -10.23337 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02933 -1.02322 -0.88644 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43104 -0.41813 -0.41389 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33586 -0.32704 -0.31168 -0.30853 -0.29679 -0.28244 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12355 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14745 0.15443 0.15532 0.15844 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18964 0.19446 0.19715 0.20319 0.20431 0.20987 0.21266 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24444 0.24700 0.25621 0.26194 0.26482 0.26632 0.27341 0.27503 0.27709 0.28126 0.28601 0.28994 0.29211 0.29412 0.29833 0.30304 0.30510 0.30935 0.31585 0.31785 0.32273 0.32770 0.33536 0.33937 0.34638 0.34922 0.35324 0.36225 0.36409 0.36504 0.37046 0.37892 0.38253 0.38411 0.39826 0.40127 0.40529 0.41317 0.42006 0.42286 0.42326 0.43233 0.43522 0.44912 0.45784 0.46192 0.46522 0.46999 0.48327 0.49166 0.50008 0.50228 0.51530 0.52870 0.53110 0.54043 0.54767 0.55420 0.56534 0.56790 0.56874 0.57585 0.58373 0.58580 0.59790 0.60581 0.62828 0.63050 0.64138 0.64724 0.64783 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68601 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71863 0.72208 0.72363 0.73470 0.73944 0.74479 0.74776 0.74891 0.76412 0.77443 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84738 0.85842 0.86636 0.87719 0.87729 0.89332 0.91079 0.91689 0.93367 0.93830 0.95591 0.96332 0.97040 0.98523 0.99634 1.00405 1.02466 1.03573 1.04217 1.06139 1.06942 1.07869 1.09726 1.10948 1.11781 1.12782 1.13145 1.14814 1.16155 1.16574 1.17787 1.18839 1.20335 1.21740 1.22637 1.24244 1.24885 1.27250 1.28311 1.29311 1.30922 1.32777 1.33195 1.34155 1.35172 1.36780 1.38772 1.39554 1.43020 1.43484 1.44542 1.45322 1.46727 1.46874 1.47479 1.48038 1.49027 1.49347 1.50159 1.51358 1.53301 1.55056 1.55619 1.55750 1.56101 1.56274 1.57897 1.58038 1.58250 1.58807 1.58917 1.59542 1.60179 1.60519 1.62267 1.62760 1.63480 1.65069 1.65910 1.66721 1.68290 1.68860 1.69021 1.69491 1.70103 1.70381 1.71516 1.72982 1.74621 1.75101 1.76573 1.78331 1.78595 1.79435 1.79980 1.80923 1.81382 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89681 1.92039 1.93380 1.94593 1.95124 1.96371 1.96986 1.98501 2.00180 2.01821 2.02452 2.03674 2.04608 2.06743 2.07673 2.07777 2.08795 2.12214 2.13155 2.14076 2.15389 2.15834 2.16853 2.17335 2.18863 2.23160 2.25901 2.27970 2.28448 2.29518 2.31313 2.33993 2.37017 2.37556 2.38032 2.38528 2.42892 2.47166 2.48527 2.48710 2.50613 2.50736 2.51303 2.52545 2.53133 2.53260 2.53407 2.53483 2.53707 2.56930 2.58308 2.58580 2.59070 2.60558 2.61088 2.63277 2.64557 2.65749 2.66985 2.67577 2.68330 2.68496 2.71048 2.71362 2.72065 2.72625 2.74854 2.76017 2.77799 2.79335 2.81347 2.81991 2.83026 2.86788 2.86942 2.87956 2.90188 2.91590 2.92210 2.95816 2.96042 2.97066 2.97948 3.01123 3.02819 3.03967 3.05984 3.08964 3.10533 3.11691 3.15814 3.17291 3.17688 3.18769 3.23279 3.25345 3.26123 3.28415 3.29706 3.31632 3.36690 3.37750 3.41761 3.42048 3.45208 3.60344 3.61092 3.66978 3.68595 3.75585 3.79161 3.79303 3.80225 3.80369 3.80561 3.84537 3.84561 3.85735 3.85965 3.98889 4.00064 4.09313 4.09826 4.11839 4.13004 4.17789 4.19350 4.26514 4.32460 4.35057 5.05749 5.08002 5.10221 5.13525 5.24428 5.25488 5.35625 5.39413 5.60712 5.68047 5.89051 5.90460 7.94131 8.02925 17.31143 17.31925 17.43635 17.47145 17.51552 17.52589 23.52847 23.81482 23.81933 23.83384 23.83695 23.85497 23.88915 23.97389 23.97957 23.98726 23.99071 24.06844 49.90970 49.91815 50.01003 50.03099 189.10981 189.21573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342999 -0.232385 0.061727 0.127142 -0.282167 -0.313076 1.111875 0.856390 -0.260655 -0.422277 -0.129862 -0.042029 -0.620285 -0.942604 -0.312405 -0.549254 -0.392552 -0.585727 0.234961 0.223453 0.238857 0.225827 0.183006 0.189722 0.162625 0.164442 0.163462 0.165083 0.161258 0.164970 0.162796 0.175039 0.162506 0.165361 0.164928 0.162846 -0.00000 5.4021 0.2877 -1.9793 5.7604 -90.5687 -112.3426 -126.4656 -10.7205 4.0776 -2.8650 19.2236 -2.5503 -16.6733 -10.7205 4.0776 -2.8650 -3.1188 49.7732 -6.8853 70.4690 -50.0356 -6.4243 0.7068 -6.4870 -10.7082 6.3293 -3935.3283 -3067.8498 -555.4615 -123.6370 27.7798 -90.7101 1.9951 11.9476 -6.0622 -1204.9100 -854.6161 -661.0279 5.1120 -0.6581 -2.7191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS12 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction isoprothiolane CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7515086 RMSD=1.266e-09 Dipole=-1.3889856,-1.6118968,-0.7802133 Quadrupole=13.7925278,-1.4054268,-12.387101,8.444291,-3.6594926,-0.7055097 PG=C01 [X(C12H18O4S2)] 0 -2.0662642174 -1.6838863858 0.1775160922 0 -2.7865595067 1.1847453599 -0.0969452608 0 1.600089368 1.8172382537 -0.105454721 0 0.797857387 -1.7654966024 -0.261188815 0 -0.4730673954 2.687990718 0.1118363451 0 1.6796707945 -0.573729515 1.4381446805 0 -0.1690600831 0.3254044494 0.2141761408 0 -1.4948234842 -0.0068920864 0.10372281 0 -3.8312397225 -1.2628635473 0.4560396498 0 -4.1330894263 -0.0383023295 -0.3791748301 0 2.2085092846 3.1523340689 -0.1830050162 0 1.6923516779 -2.9087359267 0.0004144705 0 0.276645545 1.7225221507 0.0874645322 0 0.8695387317 -0.6974370708 0.5404572358 0 2.406312297 3.689225226 1.2255247773 0 3.5039623547 2.9595490258 -0.9481701558 0 1.1234367053 -3.7445909666 1.1354199678 0 1.786789182 -3.6528826516 -1.3170387276 0 -3.9922031367 -1.0816258388 1.5200381819 0 -4.4215006671 -2.1253044181 0.1401191643 0 -4.1808796305 -0.2747934868 -1.4437551481 0 -5.065457785 0.4392833516 -0.0713574022 0 1.525247744 3.7925427114 -0.7441372231 0 2.6637430902 -2.4964133289 0.2791142735 0 2.8683504035 4.6793508726 1.1791247559 0 1.4523386445 3.7802889629 1.7487284131 0 3.0612158955 3.0252347141 1.7967908489 0 4.0079261516 3.9226559178 -1.0646621156 0 3.3101155565 2.5487031414 -1.9421310633 0 4.1727333193 2.2808969462 -0.4111230064 0 1.8024764894 -4.574994871 1.3483023361 0 1.012874099 -3.1517327893 2.0452882462 0 0.1492508262 -4.1563801731 0.8594060253 0 2.4566595487 -4.5095711242 -1.2054125872 0 2.1827827896 -3.0044787221 -2.1023350451 0 0.8036194023 -4.0196518392 -1.625331547 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0663,-1.6839,.1775;-2.7866,1.1847,-.0969;1.6001,1.8172,-.1055;.7979,-1.7655,-.2612;-.4731,2.688,.1118;1.6797,-.5737,1.4381;-.1691,.3254,.2142;-1.4948,-.0069,.1037;-3.8312,-1.2629,.456;-4.1331,-.0383,-.3792;2.2085,3.1523,-.183;1.6924,-2.9087,.0004;.2766,1.7225,.0875;.8695,-.6974,.5405;2.4063,3.6892,1.2255;3.504,2.9595,-.9482;1.1234,-3.7446,1.1354;1.7868,-3.6529,-1.317;-3.9922,-1.0816,1.52;-4.4215,-2.1253,.1401;-4.1809,-.2748,-1.4438;-5.0655,.4393,-.0714;1.5252,3.7925,-.7441;2.6637,-2.4964,.2791;2.8683,4.6794,1.1791;1.4523,3.7803,1.7487;3.0612,3.0252,1.7968;4.0079,3.9227,-1.0647;3.3101,2.5487,-1.9421;4.1727,2.2809,-.4111;1.8025,-4.575,1.3483;1.0129,-3.1517,2.0453;.1493,-4.1564,.8594;2.4567,-4.5096,-1.2054;2.1828,-3.0045,-2.1023;.8036,-4.0197,-1.6253; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isoprothiolane CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 538 A 520 A 520 820 538 77 77 1691.2888674640 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363197219 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.970388 0.000000 5.077410 4.432021 0.000000 2.898675 4.645315 3.674754 0.000000 4.653590 2.766872 2.259072 4.646283 0.000000 4.105321 5.039439 2.847062 2.255136 4.127008 0.000000 2.763689 2.772466 2.336155 2.352184 2.384263 2.392561 0.000000 1.773217 1.768855 3.598568 2.912428 2.882090 3.489900 1.371229 0.000000 1.835749 2.718076 6.269102 4.711220 5.196638 5.639997 3.999082 2.675898 0.000000 2.699929 1.840826 6.032188 5.226027 4.590155 6.113715 4.024659 2.682280 1.512695 0.000000 6.464727 5.369313 1.469241 5.116748 2.737407 4.097725 3.715120 4.876228 7.508723 7.101726 0.000000 3.957122 6.068502 4.728060 1.474975 6.002067 2.742168 3.737675 4.311549 5.781570 6.505324 6.085773 0.000000 4.135330 3.115515 1.340781 3.543938 1.222617 3.010912 1.471954 2.475730 5.091473 4.771165 2.418597 4.843589 0.000000 3.118292 4.161243 2.697128 1.337358 3.667074 1.215508 1.493771 2.501559 4.735415 5.128983 4.139683 2.420436 2.532376 0.000000 7.069129 5.915003 2.434304 5.878047 3.245551 4.329665 4.355532 5.489862 8.001396 7.696317 1.520307 6.748609 3.114255 4.698276 0.000000 7.338671 6.591296 2.374821 5.488261 4.124818 4.637520 4.666997 5.907124 8.579380 8.224076 1.516853 6.214380 3.608095 4.746551 2.542088 0.000000 3.916411 6.411330 5.718471 2.444040 6.706315 3.233481 4.368535 4.678683 5.582951 6.607696 7.105153 1.520051 5.630683 3.115059 7.544237 7.413079 0.000000 4.577845 6.768071 5.605802 2.378031 6.881520 4.133243 4.690068 5.106936 6.357535 6.999267 6.911936 1.516033 5.757442 3.609196 7.794548 6.841710 2.542243 0.000000 2.423700 3.033917 6.505334 5.156077 5.345779 5.695158 4.278017 3.065601 1.091260 2.171493 7.699065 6.161311 5.304581 4.974305 7.986786 8.866546 5.780059 6.932324 0.000000 2.396536 3.699414 7.201631 5.247114 6.225651 6.427795 4.908636 3.613092 1.091796 2.169891 8.480266 6.165426 6.072983 5.494923 9.033598 9.479086 5.861659 6.557413 1.782621 0.000000 3.014243 2.426578 6.291840 5.329961 4.994580 6.537642 4.382199 3.111488 2.169735 1.091578 7.359279 6.596827 5.118929 5.442651 8.138157 8.352447 6.843056 6.858616 3.077442 2.447641 0.000000 3.683063 2.397863 6.806573 6.267021 5.116668 6.985811 4.906038 3.602659 2.167659 1.091856 7.764258 7.542040 5.496362 6.073766 8.250538 8.975272 7.567267 8.077799 2.448996 2.652643 1.782094 0.000000 6.613598 5.080467 2.077341 5.626201 2.438440 4.883701 3.976191 4.927007 7.462541 6.842905 1.091596 6.744584 2.556473 4.715936 2.160212 2.156576 7.778340 7.472013 7.702355 8.436032 7.042200 7.425253 0.000000 4.800364 6.587727 4.459467 2.075499 6.061816 2.451217 3.998956 4.849964 6.613452 7.257588 5.685872 1.091460 4.851225 2.554170 6.262914 5.655062 2.159572 2.157353 6.916873 7.096317 7.399509 8.275367 6.472572 0.000000 8.114458 6.768946 3.383832 6.920802 4.033571 5.392115 5.395724 6.492661 8.984279 8.585145 2.150016 7.768616 4.080624 5.771741 1.093609 2.808399 8.602873 8.765085 8.965058 10.026205 9.006369 9.082246 2.507846 7.234879 0.000000 6.686291 5.302039 2.704329 5.934968 2.753129 4.370997 4.113394 5.072923 7.417589 7.092716 2.167421 6.917894 2.894211 4.674356 1.091833 3.486551 7.556993 8.047535 7.302982 8.483257 7.639947 7.546966 2.493962 6.559288 1.771398 0.000000 7.147652 6.416394 2.685644 5.684116 3.929881 3.871671 4.497603 5.728679 8.227475 8.116533 2.159364 6.349233 3.517483 4.498901 1.093676 2.781214 7.072690 7.477790 8.166616 9.233832 8.592978 8.730404 3.066639 5.740202 1.776178 1.777893 0.000000 8.358954 7.389023 3.339242 6.580668 4.794565 5.648212 5.658874 6.861977 9.521274 9.079384 2.146769 7.291378 4.482236 5.811294 2.804392 1.093218 8.482176 7.898476 9.783945 10.444355 9.209714 9.769690 2.506663 6.694551 2.627889 3.803480 3.144764 0.000000 7.163322 6.514180 2.613926 5.267763 4.307047 4.882028 4.658045 5.814123 8.442643 8.033476 2.161581 6.014506 3.742162 4.759946 3.485928 1.092854 7.338831 6.416458 8.859445 9.271462 8.020943 8.837402 2.483562 5.550219 3.804872 4.311680 3.777376 1.773313 0.000000 7.415598 7.052093 2.631902 5.271202 4.692832 4.217113 4.802720 6.133534 8.796237 8.623595 2.160930 5.766623 3.967351 4.548304 2.789668 1.093729 6.927951 6.459346 9.038923 9.673641 8.796632 9.426089 3.066782 5.057289 3.159570 3.783343 2.581549 1.774725 1.777587 0.000000 4.969548 7.504838 6.558583 3.390133 7.710895 4.004158 5.402510 5.769638 6.595840 7.667901 7.888053 2.146007 6.601257 4.069206 8.287160 8.058424 1.093611 2.820387 6.768414 6.796954 7.879585 8.621307 8.629649 2.491073 9.317061 8.372198 7.716804 9.104750 7.990432 7.464379 0.000000 3.888989 6.150602 5.446209 2.699578 6.328399 2.731180 4.103708 4.466346 5.436817 6.484783 6.792356 2.168466 5.304099 2.882469 7.029395 7.246660 1.091588 3.486451 5.441694 5.849415 6.886602 7.370326 7.501092 2.504832 8.094375 6.952266 6.512479 8.287889 7.326104 6.747750 1.770575 0.000000 3.389204 6.169377 6.222540 2.718961 6.913144 3.938592 4.539167 4.526841 4.937555 6.068862 7.664494 2.162323 5.930735 3.547510 8.172019 8.072042 1.093065 2.769829 5.200211 5.053159 6.254702 7.012819 8.224968 3.068371 9.250182 8.091950 7.806012 9.157633 7.924507 7.696830 1.774095 1.778055 0.000000 5.509431 7.819545 6.478591 3.342623 7.881836 4.804472 5.682132 6.132061 7.269058 8.006229 7.733802 2.144961 6.727777 4.483233 8.551740 7.546574 2.800388 1.093207 7.795301 7.402991 7.876997 9.075213 8.366923 2.509882 9.502199 8.857618 8.133389 8.574887 7.147753 7.048848 2.636986 3.807269 3.116465 0.000000 4.999609 6.801878 5.251287 2.615897 6.660353 4.323963 4.688871 5.232304 6.763651 7.187331 6.449096 2.161306 5.547352 3.745851 7.478656 6.216690 3.486121 1.092671 7.412786 7.029801 6.955653 8.277763 6.962511 2.482087 8.383270 7.835644 7.234105 7.238308 5.668719 5.895362 3.810256 4.311977 3.772803 1.773353 0.000000 4.116102 6.504698 6.083887 2.634793 7.045577 4.693265 4.817614 4.937075 5.780476 6.463369 7.449255 2.160331 6.015308 3.966371 8.373935 7.513963 2.792793 1.093703 6.444010 5.831573 6.237160 7.532795 7.894785 3.067121 9.370205 8.523156 8.150956 8.582668 7.037483 7.247216 3.185690 3.777634 2.573094 1.774512 1.777695 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2766,.0699;1.0355,-2.7795,-.2128;-2.4543,-.0475,-.2153;.6889,1.8504,-.3637;-1.6502,-2.148,-.0036;-.7828,1.6585,1.3342;-.1535,-.2952,.1049;1.0032,-1.023,-.007;3.5258,-1.8436,.3443;2.8503,-2.9059,-.4943;-3.8395,-.5308,-.295;.8962,3.2863,-.0978;-1.471,-.9388,-.0244;-.1328,1.1614,.4355;-4.365,-.7632,1.1126;-4.5955,.5406,-1.0575;1.8928,3.4499,1.0382;1.3693,3.8729,-1.4133;3.5056,-2.0883,1.4076;4.5572,-1.6729,.0295;3.0548,-2.7739,-1.5584;3.1497,-3.9106,-.1893;-3.8293,-1.4655,-.8588;-.0734,3.7022,.1816;-5.3997,-1.1138,1.0646;-3.7715,-1.5169,1.6339;-4.3384,.1674,1.6866;-5.6397,.2392,-1.1754;-4.1641,.6875,-2.0508;-4.5678,1.4915,-.5176;2.0232,4.514,1.2543;1.5404,2.9574,1.9465;2.864,3.0315,.7615;1.525,4.9488,-1.2984;.6275,3.7129,-2.1995;2.3142,3.417,-1.7224; 0.3740585 0.2820577 0.1764543 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 520 RedAO= T EigKep= 1.45D-06 NBF= 520 NBsUse= 519 1.00D-06 EigRej= 4.52D-07 NBFU= 519 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 537 537 537 537 537 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75150859225 -1565.75150859 1 1.561410349826e+03 -7.074543327715e+03 2.256127689954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246134948 LenY= 4245844966 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2102 294.49 0.4143 0.000 77 78 0.69212 -1565.59678704 2 Singlet-A 4.4963 275.75 0.0677 0.000 76 78 0.69069 3 Singlet-A 4.7807 259.34 0.0070 0.000 75 78 0.68160 4 Singlet-A 4.9816 248.88 0.0871 0.000 77 79 0.66638 77 80 -0.14517 5 Singlet-A 5.1386 241.28 0.0397 0.000 77 79 0.14058 77 80 0.66148 6 Singlet-A 5.2616 235.64 0.0160 0.000 73 78 -0.11826 74 78 0.62959 74 79 -0.10565 75 79 0.15937 7 Singlet-A 5.4289 228.38 0.0028 0.000 76 79 -0.44822 76 80 0.50315 8 Singlet-A 5.7820 214.43 0.0105 0.000 73 78 0.16489 76 79 0.50749 76 80 0.44464 9 Singlet-A 5.8178 213.11 0.0172 0.000 77 80 0.11287 77 81 0.65165 77 82 -0.16035 77 83 -0.12318 10 Singlet-A 5.8347 212.49 0.0053 0.000 71 78 0.12039 72 78 -0.16801 73 78 0.61464 74 78 0.10799 74 79 0.11079 76 79 -0.15551 76 80 -0.10202 PT21924.400S 2022-12-14T23:16:55.000 -88.87659 -88.87629 -19.17271 -19.16545 -19.12043 -19.11556 -10.31752 -10.31219 -10.26846 -10.23337 -10.23058 -10.21513 -10.21267 -10.20248 -10.15907 -10.15817 -10.15715 -10.15553 -7.96220 -7.96193 -5.92600 -5.92564 -5.92202 -5.92166 -5.91637 -5.91633 -1.11700 -1.10766 -1.02933 -1.02322 -0.88644 -0.82379 -0.79783 -0.78778 -0.76162 -0.72556 -0.69385 -0.69129 -0.65586 -0.63475 -0.61126 -0.57205 -0.56101 -0.55170 -0.53713 -0.49329 -0.49175 -0.48763 -0.48143 -0.46899 -0.46608 -0.45170 -0.44505 -0.43104 -0.41813 -0.41389 -0.40482 -0.39953 -0.39749 -0.39657 -0.38817 -0.38682 -0.37914 -0.36849 -0.36191 -0.36127 -0.35896 -0.35242 -0.33908 -0.33586 -0.32704 -0.31168 -0.30853 -0.29679 -0.28244 -0.25670 -0.23684 -0.06437 -0.01807 -0.01251 0.00511 0.01627 0.01801 0.02098 0.02359 0.02819 0.03591 0.03845 0.03940 0.04378 0.04629 0.05275 0.05855 0.05986 0.06235 0.06491 0.06712 0.07269 0.07618 0.07755 0.08005 0.08470 0.08885 0.09251 0.09444 0.09813 0.10058 0.10298 0.10727 0.11355 0.11423 0.11971 0.12128 0.12355 0.12690 0.12980 0.13159 0.13278 0.13583 0.13768 0.14745 0.15443 0.15532 0.15844 0.16079 0.16542 0.16968 0.17588 0.17744 0.18502 0.18706 0.18964 0.19446 0.19715 0.20319 0.20431 0.20987 0.21266 0.21897 0.22411 0.22748 0.23057 0.23088 0.23255 0.23337 0.23858 0.24035 0.24444 0.24700 0.25621 0.26194 0.26482 0.26632 0.27341 0.27503 0.27709 0.28126 0.28601 0.28994 0.29211 0.29412 0.29833 0.30304 0.30510 0.30935 0.31585 0.31785 0.32273 0.32770 0.33536 0.33937 0.34638 0.34922 0.35324 0.36225 0.36409 0.36504 0.37046 0.37892 0.38253 0.38411 0.39826 0.40127 0.40529 0.41317 0.42006 0.42286 0.42326 0.43233 0.43522 0.44912 0.45784 0.46192 0.46522 0.46999 0.48327 0.49166 0.50008 0.50228 0.51530 0.52870 0.53110 0.54043 0.54767 0.55420 0.56534 0.56790 0.56874 0.57585 0.58373 0.58580 0.59790 0.60581 0.62828 0.63050 0.64138 0.64724 0.64783 0.65640 0.65811 0.66462 0.66870 0.67090 0.67927 0.68601 0.68926 0.69088 0.69504 0.69974 0.70599 0.71038 0.71863 0.72208 0.72363 0.73470 0.73944 0.74479 0.74776 0.74891 0.76412 0.77443 0.78456 0.78506 0.79174 0.79532 0.80177 0.81100 0.82985 0.84738 0.85842 0.86636 0.87719 0.87729 0.89332 0.91079 0.91689 0.93367 0.93830 0.95591 0.96332 0.97040 0.98523 0.99634 1.00405 1.02466 1.03573 1.04217 1.06139 1.06942 1.07869 1.09726 1.10948 1.11781 1.12782 1.13145 1.14814 1.16155 1.16574 1.17787 1.18839 1.20335 1.21740 1.22637 1.24244 1.24885 1.27250 1.28311 1.29311 1.30922 1.32777 1.33195 1.34155 1.35172 1.36780 1.38772 1.39554 1.43020 1.43484 1.44542 1.45322 1.46727 1.46874 1.47479 1.48038 1.49027 1.49347 1.50159 1.51358 1.53301 1.55056 1.55619 1.55750 1.56101 1.56274 1.57897 1.58038 1.58250 1.58807 1.58917 1.59542 1.60179 1.60519 1.62267 1.62760 1.63480 1.65069 1.65910 1.66721 1.68290 1.68860 1.69021 1.69491 1.70103 1.70381 1.71516 1.72982 1.74621 1.75101 1.76573 1.78331 1.78595 1.79435 1.79980 1.80923 1.81382 1.82634 1.83635 1.84222 1.85773 1.87083 1.88561 1.89681 1.92039 1.93380 1.94593 1.95124 1.96371 1.96986 1.98501 2.00180 2.01821 2.02452 2.03674 2.04608 2.06743 2.07673 2.07777 2.08795 2.12214 2.13155 2.14076 2.15389 2.15834 2.16853 2.17335 2.18863 2.23160 2.25901 2.27970 2.28448 2.29518 2.31313 2.33993 2.37017 2.37556 2.38032 2.38528 2.42892 2.47166 2.48527 2.48710 2.50613 2.50736 2.51303 2.52545 2.53133 2.53260 2.53407 2.53483 2.53707 2.56930 2.58308 2.58580 2.59070 2.60558 2.61088 2.63277 2.64557 2.65749 2.66985 2.67577 2.68330 2.68496 2.71048 2.71362 2.72065 2.72625 2.74854 2.76017 2.77799 2.79335 2.81347 2.81991 2.83026 2.86788 2.86942 2.87956 2.90188 2.91590 2.92210 2.95816 2.96042 2.97066 2.97948 3.01123 3.02819 3.03967 3.05984 3.08964 3.10533 3.11691 3.15814 3.17291 3.17688 3.18769 3.23279 3.25345 3.26123 3.28415 3.29706 3.31632 3.36690 3.37750 3.41761 3.42048 3.45208 3.60344 3.61092 3.66978 3.68595 3.75585 3.79161 3.79303 3.80225 3.80369 3.80561 3.84537 3.84561 3.85735 3.85965 3.98889 4.00064 4.09313 4.09826 4.11839 4.13004 4.17789 4.19350 4.26514 4.32460 4.35057 5.05749 5.08002 5.10221 5.13525 5.24428 5.25488 5.35625 5.39413 5.60712 5.68047 5.89051 5.90460 7.94131 8.02925 17.31143 17.31925 17.43635 17.47145 17.51552 17.52589 23.52847 23.81482 23.81933 23.83384 23.83695 23.85497 23.88915 23.97389 23.97957 23.98726 23.99071 24.06844 49.90970 49.91815 50.01003 50.03099 189.10981 189.21573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.342999 -0.232385 0.061727 0.127142 -0.282167 -0.313076 1.111875 0.856390 -0.260655 -0.422277 -0.129862 -0.042029 -0.620285 -0.942604 -0.312405 -0.549254 -0.392552 -0.585727 0.234961 0.223453 0.238857 0.225827 0.183006 0.189722 0.162625 0.164442 0.163462 0.165083 0.161258 0.164970 0.162796 0.175039 0.162506 0.165361 0.164928 0.162846 -0.00000 5.4021 0.2877 -1.9793 5.7604 -90.5687 -112.3426 -126.4656 -10.7205 4.0776 -2.8650 19.2236 -2.5503 -16.6733 -10.7205 4.0776 -2.8650 -3.1188 49.7732 -6.8853 70.4690 -50.0356 -6.4243 0.7068 -6.4870 -10.7082 6.3293 -3935.3283 -3067.8498 -555.4615 -123.6370 27.7798 -90.7101 1.9951 11.9476 -6.0622 -1204.9100 -854.6161 -661.0279 5.1120 -0.6581 -2.7191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS12 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum isoprothiolane CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.7515086 RMSD=1.244e-09 PG=C01 [X(C12H18O4S2)] 0 -2.0662642174 -1.6838863858 0.1775160922 0 -2.7865595067 1.1847453599 -0.0969452608 0 1.600089368 1.8172382537 -0.105454721 0 0.797857387 -1.7654966024 -0.261188815 0 -0.4730673954 2.687990718 0.1118363451 0 1.6796707945 -0.573729515 1.4381446805 0 -0.1690600831 0.3254044494 0.2141761408 0 -1.4948234842 -0.0068920864 0.10372281 0 -3.8312397225 -1.2628635473 0.4560396498 0 -4.1330894263 -0.0383023295 -0.3791748301 0 2.2085092846 3.1523340689 -0.1830050162 0 1.6923516779 -2.9087359267 0.0004144705 0 0.276645545 1.7225221507 0.0874645322 0 0.8695387317 -0.6974370708 0.5404572358 0 2.406312297 3.689225226 1.2255247773 0 3.5039623547 2.9595490258 -0.9481701558 0 1.1234367053 -3.7445909666 1.1354199678 0 1.786789182 -3.6528826516 -1.3170387276 0 -3.9922031367 -1.0816258388 1.5200381819 0 -4.4215006671 -2.1253044181 0.1401191643 0 -4.1808796305 -0.2747934868 -1.4437551481 0 -5.065457785 0.4392833516 -0.0713574022 0 1.525247744 3.7925427114 -0.7441372231 0 2.6637430902 -2.4964133289 0.2791142735 0 2.8683504035 4.6793508726 1.1791247559 0 1.4523386445 3.7802889629 1.7487284131 0 3.0612158955 3.0252347141 1.7967908489 0 4.0079261516 3.9226559178 -1.0646621156 0 3.3101155565 2.5487031414 -1.9421310633 0 4.1727333193 2.2808969462 -0.4111230064 0 1.8024764894 -4.574994871 1.3483023361 0 1.012874099 -3.1517327893 2.0452882462 0 0.1492508262 -4.1563801731 0.8594060253 0 2.4566595487 -4.5095711242 -1.2054125872 0 2.1827827896 -3.0044787221 -2.1023350451 0 0.8036194023 -4.0196518392 -1.625331547 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H18O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0663,-1.6839,.1775;-2.7866,1.1847,-.0969;1.6001,1.8172,-.1055;.7979,-1.7655,-.2612;-.4731,2.688,.1118;1.6797,-.5737,1.4381;-.1691,.3254,.2142;-1.4948,-.0069,.1037;-3.8312,-1.2629,.456;-4.1331,-.0383,-.3792;2.2085,3.1523,-.183;1.6924,-2.9087,.0004;.2766,1.7225,.0875;.8695,-.6974,.5405;2.4063,3.6892,1.2255;3.504,2.9595,-.9482;1.1234,-3.7446,1.1354;1.7868,-3.6529,-1.317;-3.9922,-1.0816,1.52;-4.4215,-2.1253,.1401;-4.1809,-.2748,-1.4438;-5.0655,.4393,-.0714;1.5252,3.7925,-.7441;2.6637,-2.4964,.2791;2.8683,4.6794,1.1791;1.4523,3.7803,1.7487;3.0612,3.0252,1.7968;4.0079,3.9227,-1.0647;3.3101,2.5487,-1.9421;4.1727,2.2809,-.4111;1.8025,-4.575,1.3483;1.0129,-3.1517,2.0453;.1493,-4.1564,.8594;2.4567,-4.5096,-1.2054;2.1828,-3.0045,-2.1023;.8036,-4.0197,-1.6253; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/isoprothiolane/gaussian/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isoprothiolane CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 988 A 880 A 880 1270 988 77 77 1691.2888674640 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0363197219 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.970388 0.000000 5.077410 4.432021 0.000000 2.898675 4.645315 3.674754 0.000000 4.653590 2.766872 2.259072 4.646283 0.000000 4.105321 5.039439 2.847062 2.255136 4.127008 0.000000 2.763689 2.772466 2.336155 2.352184 2.384263 2.392561 0.000000 1.773217 1.768855 3.598568 2.912428 2.882090 3.489900 1.371229 0.000000 1.835749 2.718076 6.269102 4.711220 5.196638 5.639997 3.999082 2.675898 0.000000 2.699929 1.840826 6.032188 5.226027 4.590155 6.113715 4.024659 2.682280 1.512695 0.000000 6.464727 5.369313 1.469241 5.116748 2.737407 4.097725 3.715120 4.876228 7.508723 7.101726 0.000000 3.957122 6.068502 4.728060 1.474975 6.002067 2.742168 3.737675 4.311549 5.781570 6.505324 6.085773 0.000000 4.135330 3.115515 1.340781 3.543938 1.222617 3.010912 1.471954 2.475730 5.091473 4.771165 2.418597 4.843589 0.000000 3.118292 4.161243 2.697128 1.337358 3.667074 1.215508 1.493771 2.501559 4.735415 5.128983 4.139683 2.420436 2.532376 0.000000 7.069129 5.915003 2.434304 5.878047 3.245551 4.329665 4.355532 5.489862 8.001396 7.696317 1.520307 6.748609 3.114255 4.698276 0.000000 7.338671 6.591296 2.374821 5.488261 4.124818 4.637520 4.666997 5.907124 8.579380 8.224076 1.516853 6.214380 3.608095 4.746551 2.542088 0.000000 3.916411 6.411330 5.718471 2.444040 6.706315 3.233481 4.368535 4.678683 5.582951 6.607696 7.105153 1.520051 5.630683 3.115059 7.544237 7.413079 0.000000 4.577845 6.768071 5.605802 2.378031 6.881520 4.133243 4.690068 5.106936 6.357535 6.999267 6.911936 1.516033 5.757442 3.609196 7.794548 6.841710 2.542243 0.000000 2.423700 3.033917 6.505334 5.156077 5.345779 5.695158 4.278017 3.065601 1.091260 2.171493 7.699065 6.161311 5.304581 4.974305 7.986786 8.866546 5.780059 6.932324 0.000000 2.396536 3.699414 7.201631 5.247114 6.225651 6.427795 4.908636 3.613092 1.091796 2.169891 8.480266 6.165426 6.072983 5.494923 9.033598 9.479086 5.861659 6.557413 1.782621 0.000000 3.014243 2.426578 6.291840 5.329961 4.994580 6.537642 4.382199 3.111488 2.169735 1.091578 7.359279 6.596827 5.118929 5.442651 8.138157 8.352447 6.843056 6.858616 3.077442 2.447641 0.000000 3.683063 2.397863 6.806573 6.267021 5.116668 6.985811 4.906038 3.602659 2.167659 1.091856 7.764258 7.542040 5.496362 6.073766 8.250538 8.975272 7.567267 8.077799 2.448996 2.652643 1.782094 0.000000 6.613598 5.080467 2.077341 5.626201 2.438440 4.883701 3.976191 4.927007 7.462541 6.842905 1.091596 6.744584 2.556473 4.715936 2.160212 2.156576 7.778340 7.472013 7.702355 8.436032 7.042200 7.425253 0.000000 4.800364 6.587727 4.459467 2.075499 6.061816 2.451217 3.998956 4.849964 6.613452 7.257588 5.685872 1.091460 4.851225 2.554170 6.262914 5.655062 2.159572 2.157353 6.916873 7.096317 7.399509 8.275367 6.472572 0.000000 8.114458 6.768946 3.383832 6.920802 4.033571 5.392115 5.395724 6.492661 8.984279 8.585145 2.150016 7.768616 4.080624 5.771741 1.093609 2.808399 8.602873 8.765085 8.965058 10.026205 9.006369 9.082246 2.507846 7.234879 0.000000 6.686291 5.302039 2.704329 5.934968 2.753129 4.370997 4.113394 5.072923 7.417589 7.092716 2.167421 6.917894 2.894211 4.674356 1.091833 3.486551 7.556993 8.047535 7.302982 8.483257 7.639947 7.546966 2.493962 6.559288 1.771398 0.000000 7.147652 6.416394 2.685644 5.684116 3.929881 3.871671 4.497603 5.728679 8.227475 8.116533 2.159364 6.349233 3.517483 4.498901 1.093676 2.781214 7.072690 7.477790 8.166616 9.233832 8.592978 8.730404 3.066639 5.740202 1.776178 1.777893 0.000000 8.358954 7.389023 3.339242 6.580668 4.794565 5.648212 5.658874 6.861977 9.521274 9.079384 2.146769 7.291378 4.482236 5.811294 2.804392 1.093218 8.482176 7.898476 9.783945 10.444355 9.209714 9.769690 2.506663 6.694551 2.627889 3.803480 3.144764 0.000000 7.163322 6.514180 2.613926 5.267763 4.307047 4.882028 4.658045 5.814123 8.442643 8.033476 2.161581 6.014506 3.742162 4.759946 3.485928 1.092854 7.338831 6.416458 8.859445 9.271462 8.020943 8.837402 2.483562 5.550219 3.804872 4.311680 3.777376 1.773313 0.000000 7.415598 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5.053159 6.254702 7.012819 8.224968 3.068371 9.250182 8.091950 7.806012 9.157633 7.924507 7.696830 1.774095 1.778055 0.000000 5.509431 7.819545 6.478591 3.342623 7.881836 4.804472 5.682132 6.132061 7.269058 8.006229 7.733802 2.144961 6.727777 4.483233 8.551740 7.546574 2.800388 1.093207 7.795301 7.402991 7.876997 9.075213 8.366923 2.509882 9.502199 8.857618 8.133389 8.574887 7.147753 7.048848 2.636986 3.807269 3.116465 0.000000 4.999609 6.801878 5.251287 2.615897 6.660353 4.323963 4.688871 5.232304 6.763651 7.187331 6.449096 2.161306 5.547352 3.745851 7.478656 6.216690 3.486121 1.092671 7.412786 7.029801 6.955653 8.277763 6.962511 2.482087 8.383270 7.835644 7.234105 7.238308 5.668719 5.895362 3.810256 4.311977 3.772803 1.773353 0.000000 4.116102 6.504698 6.083887 2.634793 7.045577 4.693265 4.817614 4.937075 5.780476 6.463369 7.449255 2.160331 6.015308 3.966371 8.373935 7.513963 2.792793 1.093703 6.444010 5.831573 6.237160 7.532795 7.894785 3.067121 9.370205 8.523156 8.150956 8.582668 7.037483 7.247216 3.185690 3.777634 2.573094 1.774512 1.777695 0.000000 C12H18O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2559999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;6;1;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6099,-.2766,.0699;1.0355,-2.7795,-.2128;-2.4543,-.0475,-.2153;.6889,1.8504,-.3637;-1.6502,-2.148,-.0036;-.7828,1.6585,1.3342;-.1535,-.2952,.1049;1.0032,-1.023,-.007;3.5258,-1.8436,.3443;2.8503,-2.9059,-.4943;-3.8395,-.5308,-.295;.8962,3.2863,-.0978;-1.471,-.9388,-.0244;-.1328,1.1614,.4355;-4.365,-.7632,1.1126;-4.5955,.5406,-1.0575;1.8928,3.4499,1.0382;1.3693,3.8729,-1.4133;3.5056,-2.0883,1.4076;4.5572,-1.6729,.0295;3.0548,-2.7739,-1.5584;3.1497,-3.9106,-.1893;-3.8293,-1.4655,-.8588;-.0734,3.7022,.1816;-5.3997,-1.1138,1.0646;-3.7715,-1.5169,1.6339;-4.3384,.1674,1.6866;-5.6397,.2392,-1.1754;-4.1641,.6875,-2.0508;-4.5678,1.4915,-.5176;2.0232,4.514,1.2543;1.5404,2.9574,1.9465;2.864,3.0315,.7615;1.525,4.9488,-1.2984;.6275,3.7129,-2.1995;2.3142,3.417,-1.7224; 0.3740585 0.2820577 0.1764543 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 880 RedAO= T EigKep= 1.95D-06 NBF= 880 NBsUse= 878 1.00D-06 EigRej= 8.15D-07 NBFU= 878 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 981 981 981 981 981 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1565.75613820128 -1565.81677663824 -0.060638436968 -1565.81648081978 0.000295818468 -1565.81729230018 -0.000811480408 -1565.81733491028 -0.000042610092 -1565.81733847522 -0.000003564948 -1565.81733922782 -0.000000752595 -1565.81733928145 -0.000000053627 -1565.81733929167 -0.000000010228 -1565.81733929202 -0.000000000345 -1565.81733929209 -0.000000000070 -1565.81733929210 -0.000000000014 -1565.81733929 12 1.561124475140e+03 -7.074644111073e+03 2.256448517298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244747616 LenY= 4243770484 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. Fock matrices will be formed incrementally for 20 cycles. 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0.58700 0.59132 0.59806 0.60279 0.60874 0.61420 0.61688 0.62062 0.62456 0.62619 0.63559 0.64401 0.64605 0.64991 0.65677 0.65722 0.65815 0.66423 0.67264 0.67548 0.67846 0.68128 0.68622 0.69081 0.69571 0.70159 0.70631 0.71037 0.71304 0.71935 0.72317 0.72797 0.73011 0.74266 0.74853 0.75324 0.75943 0.76858 0.77265 0.77777 0.78749 0.79307 0.79657 0.80054 0.80274 0.81161 0.82255 0.82664 0.83029 0.83303 0.84318 0.85454 0.85735 0.86284 0.87271 0.88341 0.88721 0.88821 0.89159 0.90131 0.90828 0.90948 0.92120 0.92770 0.93154 0.94047 0.94325 0.95268 0.95349 0.96291 0.97098 0.97438 0.98684 0.98973 0.99591 1.00434 1.00679 1.01473 1.01768 1.02199 1.02809 1.03490 1.03582 1.04197 1.04432 1.04809 1.05755 1.06688 1.07973 1.08104 1.08656 1.09198 1.09847 1.10251 1.10846 1.11476 1.11691 1.11920 1.12651 1.13760 1.14019 1.14452 1.14587 1.15088 1.15479 1.16059 1.16900 1.17245 1.17894 1.18207 1.18842 1.19388 1.19691 1.20475 1.20916 1.21751 1.22427 1.22741 1.23184 1.23805 1.24431 1.25433 1.25948 1.26201 1.27466 1.27680 1.28915 1.28999 1.29522 1.30369 1.30581 1.31135 1.31471 1.32285 1.32808 1.33204 1.33746 1.34018 1.34757 1.34826 1.35126 1.36244 1.36993 1.37200 1.37846 1.38735 1.39101 1.40047 1.40405 1.41769 1.41828 1.42214 1.42653 1.43342 1.44067 1.44347 1.44664 1.45070 1.46112 1.46684 1.46787 1.47523 1.47942 1.48479 1.49023 1.49488 1.50486 1.51064 1.51199 1.51906 1.52193 1.52480 1.53679 1.54871 1.55931 1.56675 1.57180 1.57621 1.58463 1.59138 1.60070 1.61455 1.61693 1.62591 1.63036 1.64573 1.65214 1.65455 1.67574 1.68625 1.69453 1.70421 1.71725 1.72007 1.72822 1.73356 1.73990 1.75974 1.76640 1.76974 1.77886 1.78482 1.79640 1.81132 1.81470 1.84406 1.85126 1.86074 1.86205 1.87710 1.89400 1.91108 1.92426 1.92724 1.93252 1.93596 1.94848 1.95932 1.96333 1.97539 1.98032 1.99344 1.99971 2.00652 2.01723 2.02420 2.02893 2.04602 2.05174 2.06582 2.07212 2.09565 2.09929 2.10837 2.11466 2.12020 2.13083 2.14074 2.14285 2.15203 2.16195 2.17050 2.18876 2.19479 2.20321 2.20774 2.21956 2.23663 2.24425 2.24708 2.26129 2.26665 2.27246 2.28693 2.29320 2.29962 2.30745 2.31493 2.32438 2.33637 2.35639 2.37730 2.38167 2.41316 2.43128 2.43680 2.45646 2.46217 2.48119 2.49191 2.51595 2.52743 2.54253 2.58262 2.61913 2.65401 2.68423 2.68885 2.70800 2.71640 2.73622 2.76822 2.77983 2.78189 2.80163 2.81454 2.81978 2.83117 2.83291 2.85037 2.86719 2.87410 2.88867 2.89978 2.90531 2.90876 2.92272 2.93624 2.94794 2.95356 2.95953 2.96976 2.97522 2.97887 2.99072 3.00585 3.00797 3.01723 3.03274 3.03604 3.05055 3.05595 3.05907 3.06363 3.07658 3.07949 3.09268 3.09903 3.10883 3.12165 3.12256 3.12632 3.13739 3.14556 3.14798 3.16410 3.17553 3.18401 3.18938 3.19829 3.20767 3.21721 3.22637 3.23328 3.23997 3.24208 3.24637 3.25201 3.26197 3.26835 3.27656 3.29463 3.31416 3.31806 3.32322 3.32769 3.34028 3.34730 3.35924 3.36793 3.37250 3.38094 3.38974 3.40256 3.41211 3.41882 3.42649 3.44047 3.45604 3.46737 3.47918 3.48746 3.49032 3.50070 3.51122 3.54558 3.56665 3.58723 3.59739 3.61437 3.62116 3.62913 3.64130 3.65758 3.66758 3.67137 3.68484 3.69921 3.70242 3.72036 3.72800 3.73224 3.74758 3.75548 3.78513 3.80169 3.81128 3.82825 3.83339 3.84308 3.86323 3.87498 3.89920 3.90356 3.91808 3.92375 3.93373 3.94932 3.95992 3.97750 3.99624 4.02011 4.02468 4.04283 4.05415 4.07862 4.10735 4.11062 4.11971 4.14397 4.17682 4.20228 4.20678 4.22542 4.24242 4.27895 4.28356 4.30408 4.30750 4.31169 4.31813 4.32472 4.32920 4.33562 4.34555 4.35199 4.35266 4.35823 4.36069 4.37115 4.39764 4.40520 4.42596 4.45118 4.46860 4.47738 4.48470 4.49540 4.49981 4.50500 4.52341 4.52815 4.53159 4.53576 4.54316 4.54869 4.55639 4.55894 4.56967 4.57462 4.57748 4.58757 4.59360 4.63131 4.64656 4.66227 4.67735 4.67955 4.71018 4.72303 4.74798 4.75327 4.76659 4.77875 4.78828 4.79596 4.80650 4.81714 4.82236 4.85488 4.90207 4.93248 4.94513 4.95885 5.02546 5.06205 5.09188 5.09624 5.12643 5.13880 5.19798 5.20944 5.22162 5.22893 5.25407 5.30262 5.31787 5.32995 5.35090 5.38543 5.41442 5.42179 5.44711 5.46856 5.49030 5.50363 5.51881 5.52996 5.54614 5.56708 5.58793 5.59392 5.60036 5.61889 5.63647 5.64024 5.66858 5.68695 5.69973 5.70259 5.73852 5.75141 5.76492 5.77620 5.78324 5.78657 5.79020 5.80152 5.80830 5.81652 5.85262 5.85852 5.86068 5.99441 6.00457 6.04463 6.05275 6.10503 6.14306 6.32535 6.34582 6.35197 6.37042 6.52829 6.57020 6.90727 7.01634 7.09781 7.11671 7.12245 7.13119 7.14811 7.17516 7.17827 7.20507 7.24687 7.24986 7.25933 7.29331 7.30172 7.30455 7.30841 7.31028 7.34913 7.35481 7.38153 7.42115 7.43447 7.45902 7.49862 7.50868 7.53283 7.54315 7.62292 7.63615 7.64400 7.65916 7.69256 7.70252 7.71383 7.72190 7.73321 7.79386 7.79722 7.80118 7.89795 7.90891 7.92106 7.95482 7.99565 7.99927 8.04562 8.10022 8.12750 8.13437 8.14648 8.14958 8.17589 8.17857 8.19729 8.21490 8.36275 8.37131 8.45711 8.50551 8.51607 8.55525 8.56324 8.58310 8.64843 8.77254 14.40184 14.42442 14.44911 14.46004 14.46666 14.48759 14.49468 14.53082 14.58854 14.61637 14.68388 14.69375 14.77896 14.80944 14.94438 14.98456 15.09590 15.11022 15.22395 15.23792 17.48341 17.51988 17.90350 17.99624 18.00021 18.06199 24.08317 24.22156 24.24414 24.25299 24.42632 24.42803 24.45125 24.55165 24.55478 25.10196 25.12688 25.44428 50.25095 50.26404 50.48706 50.49910 189.55074 189.73691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.359158 -0.402328 -0.501656 -0.400979 -0.765796 -0.790359 0.432549 0.204573 -0.113209 -0.182732 0.189287 0.227521 0.458390 0.705643 -0.431051 -0.426350 -0.508205 -0.434639 0.207542 0.181056 0.206104 0.180606 0.163639 0.168148 0.166878 0.166166 0.172140 0.164394 0.146881 0.168867 0.168439 0.173227 0.180063 0.164245 0.152517 0.167590 -0.00000 5.3373 0.3116 -2.0306 5.7190 -90.8124 -112.2444 -126.0201 -10.5682 4.0046 -2.9608 18.8799 -2.5521 -16.3278 -10.5682 4.0046 -2.9608 -1.9189 47.4742 -6.8267 69.1435 -48.8109 -6.4485 0.8239 -6.5671 -10.8693 6.0337 -3945.1008 -3069.2534 -554.9222 -124.0294 27.8334 -90.0310 1.5406 11.7982 -5.7449 -1205.0245 -853.6672 -659.9848 5.1665 -1.0528 -2.9439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS12 APULGAR 2022-12-14T00:00:00.000 0 Single Point isoprothiolane CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1565.8173393 RMSD=3.027e-09 Dipole=-1.3646036,-1.5999285,-0.800413 Quadrupole=13.5565147,-1.4267541,-12.1297605,8.3125222,-3.6729512,-0.6175412 PG=C01 [X(C12H18O4S2)] 0 -2.0662642174 -1.6838863858 0.1775160922 0 -2.7865595067 1.1847453599 -0.0969452608 0 1.600089368 1.8172382537 -0.105454721 0 0.797857387 -1.7654966024 -0.261188815 0 -0.4730673954 2.687990718 0.1118363451 0 1.6796707945 -0.573729515 1.4381446805 0 -0.1690600831 0.3254044494 0.2141761408 0 -1.4948234842 -0.0068920864 0.10372281 0 -3.8312397225 -1.2628635473 0.4560396498 0 -4.1330894263 -0.0383023295 -0.3791748301 0 2.2085092846 3.1523340689 -0.1830050162 0 1.6923516779 -2.9087359267 0.0004144705 0 0.276645545 1.7225221507 0.0874645322 0 0.8695387317 -0.6974370708 0.5404572358 0 2.406312297 3.689225226 1.2255247773 0 3.5039623547 2.9595490258 -0.9481701558 0 1.1234367053 -3.7445909666 1.1354199678 0 1.786789182 -3.6528826516 -1.3170387276 0 -3.9922031367 -1.0816258388 1.5200381819 0 -4.4215006671 -2.1253044181 0.1401191643 0 -4.1808796305 -0.2747934868 -1.4437551481 0 -5.065457785 0.4392833516 -0.0713574022 0 1.525247744 3.7925427114 -0.7441372231 0 2.6637430902 -2.4964133289 0.2791142735 0 2.8683504035 4.6793508726 1.1791247559 0 1.4523386445 3.7802889629 1.7487284131 0 3.0612158955 3.0252347141 1.7967908489 0 4.0079261516 3.9226559178 -1.0646621156 0 3.3101155565 2.5487031414 -1.9421310633 0 4.1727333193 2.2808969462 -0.4111230064 0 1.8024764894 -4.574994871 1.3483023361 0 1.012874099 -3.1517327893 2.0452882462 0 0.1492508262 -4.1563801731 0.8594060253 0 2.4566595487 -4.5095711242 -1.2054125872 0 2.1827827896 -3.0044787221 -2.1023350451 0 0.8036194023 -4.0196518392 -1.625331547