Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Ethiofencarb CONF1 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 60 60 428 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C11H15NO2S)] C1[X(C11H15NO2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 210.18819999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4305,2.4724,-.1105;.853,-.9942,-.9605;1.7559,-.8347,1.1104;3.0092,-.5667,-.7736;-1.3862,-.2685,-.5828;-1.1243,1.0656,-1.2213;-.4021,-1.2391,-.4445;-2.6621,-.5709,-.1079;-.6687,-2.4678,.1423;-2.9441,-1.7905,.4761;-.1364,2.2078,1.1327;-1.9419,-2.7442,.6019;1.249,2.6131,.6653;1.8742,-.7997,-.0845;4.2631,-.269,-.1325;-.1213,1.1297,-1.639;-1.8141,1.2208,-2.0537;-3.436,.1827,-.1874;.1202,-3.2025,.2337;-.4398,2.8084,1.9909;-.1582,1.1671,1.459;-3.9433,-1.9998,.8336;-2.151,-3.7012,1.0602;1.9884,2.3934,1.4366;1.5493,2.0742,-.2338;1.2908,3.6776,.439;2.9579,-.5407,-1.7769;4.5534,.7734,-.2754;5.0564,-.9067,-.5219;4.1721,-.4523,.9338; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488745/Gau-3459118.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488745/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Ethiofencarb CONF1 gas 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 -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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8184 1.814 1.379 1.3595 1.2013 1.3481 1.4394 1.0049 1.5021 1.3891 1.3946 1.0885 1.0921 1.3875 1.3813 1.0831 1.3815 1.0819 1.3891 1.0817 1.5173 1.0906 1.0909 1.0814 1.0908 1.0904 1.0891 1.0914 1.0899 1.0857 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 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 100.7021 117.9034 122.7818 118.1572 118.9317 122.6454 119.7918 117.5621 113.4601 110.129 104.4372 112.0901 109.8829 106.3257 118.9104 119.3686 121.6515 121.4803 118.5441 119.965 119.6657 119.7973 120.5368 119.814 119.9446 120.2414 113.6623 105.1019 109.2625 110.4457 111.4219 106.5277 119.826 119.7496 120.4241 110.3222 111.9246 111.1108 107.2676 108.5317 107.5263 124.25 109.1332 126.6167 111.774 110.7258 109.2397 108.5674 108.1906 108.2455 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 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 26 65.7355 -60.826 -174.6235 76.5186 -162.5993 -48.6184 110.4368 -72.5444 0.4346 -179.5243 177.4664 -2.4913 1.6498 -178.3079 -109.0745 129.744 10.6256 66.7112 -54.4703 -173.5887 -119.835 5.686 123.6798 60.4924 -173.9866 -55.9928 -2.6938 -179.6417 176.9857 0.0378 179.5165 -1.6673 -0.1725 178.6437 -176.817 2.9934 0.1173 179.9276 0.1512 -179.8379 -178.6485 1.3624 -0.1405 -179.9504 -179.9495 0.2407 0.0092 179.8177 179.9982 -0.1932 -177.658 -58.299 61.9245 64.5066 -176.1344 -55.9109 -53.6837 65.6754 -174.1012 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 443 A 428 A 674 443 1142.4935117430 30 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= 428 RedAO= T EigKep= 1.02D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 Berny optimization. local minimum Step number 22 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00256 0.00325 0.00458 0.00823 0.01313 0.01722 0.02099 0.02239 0.02253 0.02277 0.02289 0.02295 0.02304 0.02336 0.02597 0.03212 0.03903 0.04885 0.05639 0.05726 0.05758 0.06592 0.07406 0.07631 0.07996 0.08732 0.11505 0.11754 0.14075 0.14594 0.15491 0.15791 0.15909 0.15950 0.15967 0.16000 0.16010 0.16047 0.16085 0.16455 0.17740 0.19719 0.21766 0.21990 0.22156 0.22756 0.22989 0.24230 0.24859 0.25029 0.25584 0.25648 0.27503 0.30235 0.31907 0.32304 0.34583 0.34731 0.34747 0.34794 0.34828 0.34901 0.34970 0.35074 0.35459 0.35575 0.35646 0.35791 0.35801 0.35948 0.39909 0.41777 0.43369 0.45873 0.46916 0.47116 0.47903 0.48831 0.50022 0.52606 0.57556 0.79436 1.03010 -5.26468929e-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 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 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 3.49379 3.47204 2.64245 2.60557 2.28331 2.56219 2.74758 1.90439 2.84423 2.63715 2.64846 2.05675 2.06338 2.63128 2.62413 2.04959 2.62450 2.04537 2.63947 2.04811 2.88549 2.06447 2.06342 2.04793 2.06811 2.06476 2.06394 2.06966 2.06141 2.05833 1.76068 2.06770 2.11954 2.04429 2.09120 2.12968 2.10472 2.04863 1.98398 1.91008 1.81067 1.94457 1.92663 1.88092 2.06431 2.08757 2.12946 2.11977 2.06762 2.09564 2.08526 2.08156 2.11630 2.09213 2.09373 2.09732 1.99386 1.82176 1.89682 1.93222 1.94209 1.86957 2.09110 2.09060 2.10148 1.91958 1.94342 1.93918 1.87841 1.89931 1.88218 2.17372 1.90410 2.20537 1.95302 1.90932 1.89862 1.90601 1.89358 1.90266 1.13056 -1.05592 -3.05959 1.33768 -2.83280 -0.84236 2.09854 -1.10700 -0.10980 3.03391 2.98779 -0.15165 0.09950 -3.03993 -1.50246 2.66610 0.58942 1.37915 -0.73548 -2.81216 -1.89238 0.27557 2.36476 1.22995 -2.88528 -0.79609 -0.08692 3.12024 3.07334 -0.00268 -3.12100 0.00162 0.00221 3.12482 -3.07663 0.07659 -0.00146 -3.13142 0.00238 3.14075 -3.11993 0.01843 0.00613 -3.13636 3.13586 -0.00663 -0.00660 3.13589 3.13823 -0.00247 -3.11614 -1.03547 1.06296 1.11671 -3.08580 -0.98737 -0.96030 1.12037 -3.06439 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 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 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00002 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00002 0.00030 0.00032 -0.00007 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00006 0.00003 0.00003 0.00003 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 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-0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 0.00009 0.00009 0.00010 0.00009 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00013 -0.00011 -0.00012 -0.00012 -0.00010 -0.00011 -0.00013 -0.00011 -0.00011 3.49380 3.47206 2.64246 2.60556 2.28331 2.56219 2.74758 1.90439 2.84423 2.63715 2.64846 2.05675 2.06338 2.63128 2.62413 2.04959 2.62450 2.04537 2.63947 2.04811 2.88547 2.06447 2.06342 2.04793 2.06811 2.06476 2.06394 2.06967 2.06141 2.05833 1.76070 2.06774 2.11955 2.04430 2.09118 2.12970 2.10471 2.04862 1.98398 1.91008 1.81067 1.94458 1.92661 1.88092 2.06427 2.08760 2.12946 2.11978 2.06762 2.09563 2.08526 2.08158 2.11629 2.09212 2.09373 2.09732 1.99384 1.82177 1.89681 1.93221 1.94212 1.86956 2.09111 2.09060 2.10148 1.91960 1.94342 1.93918 1.87842 1.89929 1.88218 2.17373 1.90410 2.20535 1.95303 1.90932 1.89862 1.90600 1.89357 1.90266 1.13054 -1.05595 -3.05962 1.33772 -2.83278 -0.84234 2.09886 -1.10667 -0.10987 3.03384 2.98778 -0.15165 0.09948 -3.03995 -1.50247 2.66609 0.58941 1.37915 -0.73548 -2.81215 -1.89229 0.27567 2.36485 1.23004 -2.88518 -0.79600 -0.08689 3.12025 3.07336 -0.00268 -3.12101 0.00161 0.00220 3.12482 -3.07665 0.07659 -0.00146 -3.13141 0.00239 3.14075 -3.11994 0.01842 0.00613 -3.13635 3.13584 -0.00664 -0.00660 3.13589 3.13823 -0.00247 -3.11627 -1.03558 1.06285 1.11659 -3.08590 -0.98748 -0.96043 1.12026 -3.06450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000870 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.122739e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8488 1.8373 1.3983 1.3788 1.2083 1.3559 1.454 1.0078 1.5051 1.3955 1.4015 1.0884 1.0919 1.3924 1.3886 1.0846 1.3888 1.0824 1.3967 1.0838 1.5269 1.0925 1.0919 1.0837 1.0944 1.0926 1.0922 1.0952 1.0908 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 100.8795 118.4706 121.4405 117.1294 119.8168 122.022 120.5917 117.3776 113.6735 109.4396 103.7436 111.4155 110.3877 107.769 118.276 119.609 122.0091 121.4541 118.4659 120.0711 119.4767 119.2648 121.255 119.87 119.962 120.1677 114.2397 104.3794 108.6797 110.7078 111.2736 107.1183 119.8113 119.7827 120.406 109.9837 111.3499 111.1069 107.6251 108.8225 107.8408 124.5451 109.0966 126.3582 111.8999 109.3958 108.7827 109.2061 108.4941 109.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 64.7761 -60.4996 -175.3018 76.6436 -162.3078 -48.2637 120.2374 -63.4267 -6.2908 173.83 171.1878 -8.6887 5.7012 -174.1753 -86.0848 152.756 33.7713 79.0193 -42.1399 -161.1247 -108.4254 15.7892 135.491 70.4712 -165.3142 -45.6124 -4.9803 178.7766 176.0894 -0.1537 -178.8201 0.0928 0.1264 179.0393 -176.2779 4.3882 -0.0835 -179.4174 0.1366 179.9514 -178.7591 1.0558 0.351 -179.7 179.6713 -0.3796 -0.3782 179.6731 179.8073 -0.1414 -178.5417 -59.3279 60.9032 63.9828 -176.8034 -56.5724 -55.0213 64.1925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0308915733 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 0 210.18819999999994 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5.877313 2.155702 7.111881 6.070509 8.508772 5.528255 4.803722 2.473438 4.301023 6.299829 5.159954 0.000000 6.353147 4.552769 4.819917 6.271726 3.899334 5.404184 3.385013 3.395202 2.144403 2.158140 6.231264 1.083716 7.159597 5.073092 7.335040 5.898262 5.879893 4.294070 2.488757 6.782687 5.246692 2.489899 0.000000 3.789472 3.979119 3.102786 3.502598 4.793794 4.366601 4.598797 5.888258 5.540810 6.654912 2.161346 6.501606 1.094398 3.251889 3.479446 3.997944 5.356415 6.345099 5.748101 2.532102 2.483952 7.583006 7.339613 0.000000 3.046341 2.951562 3.237692 2.930085 3.794205 3.075470 3.735242 5.074430 4.953404 6.031528 2.177185 5.980130 1.092625 2.769861 3.508261 2.429063 3.981379 5.506314 5.288718 3.081765 2.560444 7.021903 6.940976 1.765123 0.000000 3.055818 4.620623 4.509250 4.543110 4.909882 3.972347 5.156221 5.977254 6.343745 7.028506 2.173824 7.186982 1.092189 4.362210 4.764680 3.612828 4.726187 6.165391 6.771341 2.501080 3.083279 7.903335 8.151087 1.778166 1.765765 0.000000 5.493862 2.305078 3.145974 1.007758 4.567183 4.495289 3.701966 5.912802 4.518680 6.466021 4.784902 5.874261 3.990740 2.024856 2.141655 3.600720 5.278538 6.693164 4.324805 5.771974 4.525288 7.549084 6.629561 4.026677 3.041286 4.720558 0.000000 6.009733 4.067102 3.270221 2.121648 6.010290 5.805531 5.249845 7.298859 5.982406 7.853187 4.643124 7.271385 3.449397 2.968764 1.095219 5.044143 6.765034 8.010430 5.730460 5.270936 4.565698 8.899694 7.967604 2.823719 3.075045 4.021546 2.654240 0.000000 7.226471 4.302776 3.815397 2.087432 6.602902 6.614415 5.587134 7.885874 6.092876 8.265276 6.024375 7.464203 4.980093 3.298654 1.090849 5.782663 7.510986 8.722340 5.590009 6.773613 5.749952 9.329139 8.033758 4.478214 4.370202 5.632010 2.420519 1.781994 0.000000 6.612539 3.922614 2.537781 2.078516 5.992753 6.229037 4.935038 7.137076 5.260182 7.378635 5.151717 6.537252 4.384932 2.593831 1.089223 5.627695 7.250337 8.006182 4.747912 5.757745 4.693902 8.391890 7.037233 3.673490 4.073585 5.218906 2.975015 1.772773 1.774991 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.062,2.6732,-.0188;.639,-.9485,-.9114;1.5786,-1.0796,1.1743;2.8581,-.9961,-.7221;-1.5566,-.0352,-.6006;-1.1364,1.2703,-1.2207;-.6596,-1.0874,-.4118;-2.8756,-.2271,-.1673;-1.0427,-2.2858,.1846;-3.2767,-1.4152,.4291;.2932,2.1108,1.0871;-2.3548,-2.4488,.6098;1.6925,2.2796,.4997;1.6944,-1.016,-.0267;4.1409,-.865,-.0503;-.1788,1.1783,-1.7299;-1.8746,1.5973,-1.9558;-3.5837,.5851,-.291;-.3079,-3.0693,.3177;.177,2.717,1.9885;.1052,1.0734,1.371;-4.3029,-1.5373,.7559;-2.6572,-3.3777,1.079;2.4412,1.9007,1.2022;1.8021,1.7218,-.4334;1.9066,3.3296,.2889;2.7964,-.8497,-1.7172;4.4059,.1834,.1231;4.9167,-1.3359,-.6556;4.0859,-1.3713,.9126; 0.6515348 0.4739908 0.3124463 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 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= 428 RedAO= T EigKep= 1.05D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 9.23098581e-01 -4.41215425e-01 -6.68198895e-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 16 8 8 7 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 -0.007637179 0.009263380 -0.000131262 0.000985352 0.001315048 -0.013491364 -0.000704189 0.000734639 0.014718161 0.003648479 0.000511393 -0.004661203 -0.000490604 0.001226788 -0.002376160 0.001989618 -0.002575278 -0.006576734 -0.007416971 -0.001864872 0.002883284 -0.004464393 0.002648306 -0.000348534 0.003400824 -0.004422679 -0.000074648 -0.004990703 -0.000964968 0.001633908 0.002257394 -0.001556705 0.005249541 -0.001042192 -0.004701488 0.002616734 0.004708738 0.000376913 -0.000499996 0.004519375 0.000489731 -0.002064959 0.007260195 0.001504700 0.003134794 0.001045757 -0.001072451 0.000943702 -0.001046921 0.000470163 -0.000083820 -0.000528835 0.000625791 -0.000308143 0.001668668 0.000754193 -0.000190424 -0.000946847 0.001253581 0.000873622 0.000100993 -0.001889601 -0.000747245 -0.001424751 -0.000332246 0.000599684 -0.000375334 -0.001520866 0.000722801 0.001695816 -0.000682043 0.001702882 0.000218332 -0.001682352 -0.001218790 -0.000169924 0.002253837 -0.000512522 -0.002186325 -0.000422166 -0.002309713 0.000075963 0.002383584 -0.000392892 0.001498023 -0.001486283 -0.001091020 -0.001648359 -0.000638050 0.002000315 0.014718161 0.003399874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1031.85381254227 -1031.85381350084 -0.000000958574 -1031.85381350513 -0.000000004285 -1031.85381351156 -0.000000006431 -1031.85381351281 -0.000000001256 -1031.85381351283 -0.000000000020 -1031.85381351280 0.000000000033 -1031.85381351289 -0.000000000091 -1031.85381351 8 1.028601646460e+03 -4.704049128818e+03 1.503506443097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324219729 LenY= 11324023037 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) PT27416.300S 2024-09-24T18:31:02.000 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 S O O N 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 0.301549 -0.040480 -0.220005 -0.249505 1.723094 -0.582143 -0.881686 -1.014508 0.518423 -0.206317 -0.414405 -0.225782 -0.638988 -0.318106 -0.227803 0.186104 0.199582 0.136257 0.121841 0.178843 0.227287 0.125124 0.126451 0.152367 0.141721 0.153950 0.256503 0.149460 0.143337 0.177837 -0.00000 -88.83327 -19.17989 -19.10873 -14.35647 -10.33251 -10.24308 -10.21742 -10.20408 -10.19333 -10.19140 -10.18255 -10.18198 -10.18092 -10.17922 -10.16333 -7.91924 -5.88331 -5.87962 -5.87271 -1.12511 -1.03734 -0.94811 -0.87041 -0.81253 -0.77615 -0.76617 -0.73043 -0.71673 -0.66257 -0.64437 -0.61504 -0.59907 -0.57658 -0.56411 -0.50993 -0.50377 -0.49807 -0.47658 -0.46615 -0.45922 -0.44829 -0.43826 -0.43108 -0.43082 -0.42468 -0.41201 -0.40565 -0.39288 -0.38007 -0.37350 -0.36558 -0.35948 -0.34358 -0.32731 -0.30702 -0.29726 -0.27944 -0.25943 -0.25101 -0.22052 -0.02820 -0.01807 -0.00965 0.00839 0.00967 0.01656 0.01786 0.02773 0.02899 0.03108 0.03678 0.04561 0.05195 0.05558 0.05751 0.06299 0.06665 0.07018 0.07902 0.08130 0.08365 0.09075 0.09562 0.09719 0.10492 0.10722 0.11246 0.11546 0.11830 0.11959 0.12624 0.13095 0.13307 0.14236 0.14741 0.15185 0.15635 0.15818 0.16239 0.16546 0.17003 0.17493 0.17880 0.17965 0.18103 0.18920 0.19376 0.19541 0.19765 0.20105 0.20403 0.20708 0.21262 0.21586 0.21742 0.22040 0.22414 0.22550 0.23028 0.23263 0.23857 0.24074 0.24639 0.25338 0.25827 0.25856 0.26704 0.27341 0.27539 0.27812 0.28044 0.28551 0.29341 0.29935 0.30860 0.31284 0.31993 0.32409 0.33057 0.33857 0.34101 0.34573 0.35360 0.35390 0.36011 0.36968 0.37201 0.38391 0.38842 0.39824 0.40502 0.41218 0.41690 0.43439 0.44602 0.44787 0.46207 0.47134 0.48169 0.49091 0.50517 0.51986 0.53275 0.53617 0.54291 0.55077 0.55658 0.56621 0.57521 0.58254 0.58705 0.59833 0.60156 0.60630 0.62465 0.63433 0.63620 0.64457 0.64906 0.65476 0.66429 0.67060 0.67336 0.68342 0.68507 0.68872 0.69628 0.70521 0.71479 0.72058 0.72378 0.72882 0.73677 0.74534 0.75716 0.76545 0.77434 0.80095 0.80693 0.81810 0.82709 0.83643 0.84259 0.85806 0.86405 0.86827 0.87419 0.88019 0.89328 0.90323 0.91146 0.91974 0.92821 0.93493 0.94709 0.96165 0.99954 1.01420 1.02430 1.03516 1.04448 1.04993 1.06110 1.06778 1.08413 1.09045 1.10217 1.11984 1.12647 1.13049 1.15154 1.15546 1.18207 1.19459 1.22062 1.23957 1.25133 1.27286 1.29255 1.30424 1.32680 1.35588 1.36599 1.39927 1.42707 1.44293 1.44512 1.45036 1.45804 1.47248 1.50488 1.51055 1.52103 1.53046 1.53891 1.54900 1.55399 1.56332 1.56806 1.58006 1.58497 1.61059 1.61977 1.62249 1.63424 1.64147 1.65268 1.65462 1.66637 1.67778 1.68666 1.70178 1.72305 1.73900 1.74702 1.75236 1.75480 1.76107 1.76183 1.78459 1.79077 1.80281 1.81386 1.83161 1.85652 1.85992 1.86936 1.87914 1.88809 1.90337 1.91931 1.93751 1.94355 1.95105 1.96399 1.97684 1.98702 2.00221 2.01779 2.03349 2.04084 2.05557 2.06285 2.07828 2.10831 2.11139 2.12008 2.14710 2.15609 2.21340 2.22799 2.23649 2.24827 2.30161 2.32017 2.32906 2.33671 2.34713 2.37085 2.39177 2.39739 2.39953 2.42398 2.47003 2.49209 2.51395 2.52766 2.53437 2.54205 2.54950 2.55442 2.57482 2.59932 2.60730 2.63999 2.64809 2.65289 2.65722 2.68829 2.69456 2.70027 2.71099 2.72233 2.73778 2.73794 2.75219 2.76973 2.77299 2.78895 2.80743 2.81926 2.82799 2.83363 2.85492 2.86778 2.88901 2.89778 2.89991 2.92386 2.93437 2.94560 2.97800 3.01472 3.02571 3.07721 3.08531 3.11810 3.13094 3.17605 3.18217 3.20579 3.26623 3.30459 3.31825 3.35095 3.36624 3.39591 3.41532 3.41915 3.53632 3.56180 3.60603 3.63306 3.68593 3.73623 3.75703 3.77582 3.79629 3.81441 3.82835 3.83677 3.87362 3.95117 4.03321 4.04948 4.10011 4.17020 4.17425 4.19990 4.31078 4.80134 4.84453 4.89984 5.11613 5.16356 5.25277 5.44696 5.75963 5.92124 7.98648 17.38075 17.49357 17.50986 23.58291 23.84809 23.86316 23.88758 23.91363 23.94104 23.97390 23.97706 24.06390 24.09637 24.19117 35.59824 49.95187 50.04471 189.16669 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 S O O N 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 0.188796 -0.050542 -0.219434 -0.225535 1.614394 -0.444980 -0.867989 -1.060657 0.555016 -0.154767 -0.380440 -0.242938 -0.615357 -0.346462 -0.240256 0.189605 0.195093 0.130618 0.129531 0.179274 0.227560 0.127195 0.128642 0.153152 0.144900 0.155878 0.255121 0.156954 0.142139 0.175489 -0.00000 8.88363705e-01 -4.73502252e-01 -7.34914370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2580 -1.2035 -1.8680 3.1680 -82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607 11.8709 -7.1650 -4.7059 2.4881 -4.9214 0.8607 54.5002 -40.8979 -11.2954 12.1891 -17.2370 -10.3950 11.6487 8.4223 13.8651 16.3043 -2403.7205 -1928.6739 -408.5992 -57.5188 -57.4873 33.1157 3.6551 -17.7817 12.3902 -764.5605 -512.2499 -380.5880 -23.0222 -14.1025 -15.0527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1031.8538135 5.544E-9 2.792E-6 8.0611679,-4.5016183,-3.5595496,3.7602477,-3.654564,0.1438333 C01 [X(C11H15N1O2S1)] 0.9532057 -0.3468164 -0.7243003 0.000001873 0.000002927 0.000000325 -0.000004514 0.000002200 0.000012507 0.000002220 -0.000002165 -0.000001564 0.000006786 -0.000001330 0.000003466 0.000002489 -0.000000372 -0.000001426 -0.000002071 0.000000147 -0.000000926 0.000006947 -0.000003007 -0.000006929 -0.000003013 0.000000584 0.000000560 0.000000624 -0.000000271 0.000000113 -0.000001448 -0.000000556 0.000000380 0.000002872 0.000003261 -0.000002360 -0.000000632 -0.000000495 0.000000510 -0.000006535 -0.000000958 0.000000991 -0.000005417 -0.000003266 -0.000005449 -0.000007443 -0.000001359 -0.000005596 -0.000000449 0.000001799 -0.000000767 -0.000000232 -0.000001273 -0.000000855 -0.000000090 -0.000000230 0.000000269 -0.000001278 -0.000000740 0.000000556 0.000001451 -0.000001737 0.000002103 -0.000002765 -0.000001113 0.000001617 -0.000000303 -0.000000473 0.000000064 0.000000309 -0.000000825 0.000000047 0.000002274 0.000002970 -0.000000130 0.000000112 0.000001548 0.000001385 0.000000334 0.000001015 -0.000000202 0.000001902 0.000001573 -0.000000590 0.000002451 0.000001849 0.000001707 0.000002112 0.000000064 0.000000284 0.000001433 0.000000233 -0.000000090 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3971,2.5079,-.0448;.8156,-.8381,-.8901;1.7477,-.8137,1.203;3.0169,-.5632,-.6857;-1.4912,-.2485,-.6029;-1.2588,1.0983,-1.2331;-.4533,-1.1585,-.3977;-2.7721,-.625,-.1764;-.6642,-2.3944,.2081;-3.0023,-1.8532,.4292;.0162,2.1569,1.0756;-1.9424,-2.7413,.6262;1.3811,2.5207,.4958;1.8626,-.7446,.0022;4.2619,-.2423,-.0068;-.294,1.1411,-1.735;-2.0306,1.3088,-1.9763;-3.5889,.0753,-.3128;.1749,-3.0624,.3538;-.1935,2.748,1.9701;-.0225,1.1058,1.3685;-4.0027,-2.1193,.7504;-2.1113,-3.6998,1.1026;2.1711,2.2601,1.2069;1.5775,1.9762,-.431;1.4431,3.5887,.276;2.9425,-.4361,-1.6826;4.3715,.8349,.1579;5.1023,-.6016,-.6023;4.2729,-.7427,.9607; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Ethiofencarb CONF1 gas EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3971,2.5079,-.0448;.8156,-.8381,-.8901;1.7477,-.8137,1.203;3.0169,-.5632,-.6857;-1.4912,-.2485,-.6029;-1.2588,1.0983,-1.2331;-.4533,-1.1585,-.3977;-2.7721,-.625,-.1764;-.6642,-2.3944,.2081;-3.0023,-1.8532,.4292;.0162,2.1569,1.0756;-1.9424,-2.7413,.6262;1.3811,2.5207,.4958;1.8626,-.7446,.0022;4.2619,-.2423,-.0068;-.294,1.1411,-1.735;-2.0306,1.3088,-1.9763;-3.589,.0753,-.3128;.1749,-3.0624,.3538;-.1935,2.748,1.9701;-.0225,1.1058,1.3685;-4.0027,-2.1193,.7504;-2.1113,-3.6998,1.1026;2.1711,2.2601,1.2069;1.5775,1.9762,-.431;1.4431,3.5887,.276;2.9426,-.4361,-1.6826;4.3715,.8349,.1579;5.1023,-.6016,-.6023;4.2729,-.7427,.9607; Optimization Ethiofencarb CONF1 gas 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 13.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 11 7 14 14 14 15 27 6 7 8 16 17 9 10 18 12 19 12 22 13 20 21 23 24 25 26 28 29 30 1.8488 1.8373 1.3983 1.3788 1.2083 1.3559 1.454 1.0078 1.5051 1.3955 1.4015 1.0884 1.0919 1.3924 1.3886 1.0846 1.3888 1.0824 1.3967 1.0838 1.5269 1.0925 1.0919 1.0837 1.0944 1.0926 1.0922 1.0952 1.0908 1.0892 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 6 7 14 14 15 6 6 7 1 1 1 5 5 16 2 2 5 5 5 10 7 7 12 8 8 12 1 1 1 13 13 20 9 9 10 11 11 11 24 24 25 2 2 3 4 4 4 28 28 29 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 15 27 27 7 8 8 5 16 17 16 17 17 5 9 9 10 18 18 12 19 19 12 22 22 13 20 21 20 21 21 10 23 23 24 25 26 25 26 26 3 4 4 28 29 30 29 30 30 100.8795 118.4706 121.4405 117.1294 119.8168 122.022 120.5917 117.3776 113.6735 109.4396 103.7436 111.4155 110.3877 107.769 118.276 119.609 122.0091 121.4541 118.4659 120.0711 119.4767 119.2648 121.255 119.87 119.962 120.1677 114.2397 104.3794 108.6797 110.7078 111.2736 107.1183 119.8113 119.7827 120.406 109.9837 111.3499 111.1069 107.6251 108.8225 107.8408 124.5451 109.0966 126.3582 111.8999 109.3958 108.7827 109.2061 108.4941 109.0145 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 11 11 11 6 6 6 14 14 7 7 15 15 27 27 14 14 14 27 27 27 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 18 18 7 7 19 19 8 8 22 22 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 11 11 11 7 7 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 13 20 21 5 9 3 4 2 3 2 3 28 29 30 28 29 30 1 16 17 1 16 17 2 9 2 9 10 18 10 18 12 19 12 19 12 22 12 22 10 23 10 23 9 23 9 23 24 25 26 24 25 26 24 25 26 64.7761 -60.4996 -175.3018 76.6436 -162.3078 -48.2637 120.2374 -63.4267 -6.2908 173.83 171.1878 -8.6887 5.7012 -174.1753 -86.0848 152.756 33.7713 79.0193 -42.1399 -161.1247 -108.4254 15.7892 135.491 70.4712 -165.3142 -45.6124 -4.9803 178.7766 176.0894 -0.1537 -178.8201 0.0928 0.1264 179.0393 -176.2779 4.3882 -0.0835 -179.4174 0.1366 179.9514 -178.7591 1.0558 0.351 -179.7 179.6713 -0.3796 -0.3782 179.6731 179.8073 -0.1414 -178.5417 -59.3279 60.9032 63.9828 -176.8034 -56.5724 -55.0213 64.1925 -175.5764 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. 0.00042 0.00236 0.00281 0.00309 0.00737 0.01123 0.01366 0.01707 0.01711 0.01743 0.02022 0.02257 0.02421 0.02425 0.02708 0.02845 0.03002 0.03518 0.04373 0.04559 0.04579 0.04701 0.05298 0.06104 0.06181 0.07929 0.08772 0.09161 0.09256 0.11011 0.11457 0.11573 0.11585 0.12191 0.12191 0.12359 0.12904 0.13025 0.14102 0.16307 0.16943 0.17269 0.17327 0.17483 0.18145 0.19001 0.19312 0.19641 0.20780 0.21177 0.21805 0.22507 0.23499 0.24955 0.29450 0.29730 0.30256 0.32455 0.32516 0.33149 0.33297 0.33363 0.33523 0.33901 0.34010 0.34236 0.34505 0.34647 0.35048 0.35574 0.35740 0.35763 0.36265 0.37673 0.40830 0.41349 0.45047 0.45711 0.46795 0.47374 0.50588 0.50964 0.65978 0.84867 Angle between quadratic step and forces= 80.25 degrees. 1 2 0.00040561 0.00000016 0.00000010 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 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 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 3.49379 3.47204 2.64245 2.60557 2.28331 2.56219 2.74758 1.90439 2.84423 2.63715 2.64846 2.05675 2.06338 2.63128 2.62413 2.04959 2.62450 2.04537 2.63947 2.04811 2.88549 2.06447 2.06342 2.04793 2.06811 2.06476 2.06394 2.06966 2.06141 2.05833 1.76068 2.06770 2.11954 2.04429 2.09120 2.12968 2.10472 2.04863 1.98398 1.91008 1.81067 1.94457 1.92663 1.88092 2.06431 2.08757 2.12946 2.11977 2.06762 2.09564 2.08526 2.08156 2.11630 2.09213 2.09373 2.09732 1.99386 1.82176 1.89682 1.93222 1.94209 1.86957 2.09110 2.09060 2.10148 1.91958 1.94342 1.93918 1.87841 1.89931 1.88218 2.17372 1.90410 2.20537 1.95302 1.90932 1.89862 1.90601 1.89358 1.90266 1.13056 -1.05592 -3.05959 1.33768 -2.83280 -0.84236 2.09854 -1.10700 -0.10980 3.03391 2.98779 -0.15165 0.09950 -3.03993 -1.50246 2.66610 0.58942 1.37915 -0.73548 -2.81216 -1.89238 0.27557 2.36476 1.22995 -2.88528 -0.79609 -0.08692 3.12024 3.07334 -0.00268 -3.12100 0.00162 0.00221 3.12482 -3.07663 0.07659 -0.00146 -3.13142 0.00238 3.14075 -3.11993 0.01843 0.00613 -3.13636 3.13586 -0.00663 -0.00660 3.13589 3.13823 -0.00247 -3.11614 -1.03547 1.06296 1.11671 -3.08580 -0.98737 -0.96030 1.12037 -3.06439 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 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 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -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 -0.00001 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 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00010 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00002 0.00068 0.00069 -0.00020 -0.00020 -0.00008 -0.00008 0.00011 0.00011 0.00045 0.00046 0.00047 0.00027 0.00027 0.00028 0.00027 0.00026 0.00027 0.00025 0.00024 0.00025 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 -0.00027 -0.00028 -0.00031 -0.00027 -0.00028 -0.00029 -0.00026 -0.00026 0.00003 0.00000 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00010 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00002 0.00068 0.00069 -0.00020 -0.00020 -0.00008 -0.00008 0.00011 0.00011 0.00045 0.00046 0.00047 0.00027 0.00027 0.00028 0.00027 0.00026 0.00027 0.00025 0.00024 0.00025 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 -0.00027 -0.00028 -0.00031 -0.00027 -0.00028 -0.00029 -0.00026 -0.00026 3.49382 3.47204 2.64242 2.60555 2.28331 2.56220 2.74757 1.90439 2.84423 2.63716 2.64846 2.05675 2.06338 2.63129 2.62413 2.04959 2.62450 2.04537 2.63947 2.04811 2.88547 2.06447 2.06343 2.04793 2.06812 2.06476 2.06394 2.06967 2.06141 2.05834 1.76070 2.06780 2.11952 2.04430 2.09117 2.12970 2.10470 2.04864 1.98398 1.91006 1.81067 1.94459 1.92662 1.88092 2.06425 2.08764 2.12944 2.11978 2.06762 2.09563 2.08526 2.08159 2.11627 2.09212 2.09374 2.09733 1.99384 1.82178 1.89681 1.93221 1.94214 1.86953 2.09111 2.09059 2.10148 1.91962 1.94342 1.93917 1.87842 1.89927 1.88218 2.17373 1.90411 2.20534 1.95305 1.90931 1.89864 1.90599 1.89356 1.90264 1.13056 -1.05593 -3.05960 1.33774 -2.83275 -0.84234 2.09922 -1.10632 -0.10999 3.03371 2.98771 -0.15172 0.09961 -3.03982 -1.50201 2.66655 0.58989 1.37942 -0.73521 -2.81187 -1.89211 0.27584 2.36503 1.23021 -2.88503 -0.79583 -0.08693 3.12022 3.07335 -0.00268 -3.12098 0.00164 0.00221 3.12483 -3.07664 0.07660 -0.00146 -3.13140 0.00238 3.14074 -3.11994 0.01842 0.00613 -3.13635 3.13584 -0.00665 -0.00660 3.13588 3.13823 -0.00247 -3.11645 -1.03574 1.06268 1.11640 -3.08608 -0.98766 -0.96060 1.12011 -3.06465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002243 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.828061e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1140.1192300066 30 30 30 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 -0.0320042586 0.000000 4.099585 0.000000 4.741270 2.291387 0.000000 5.415310 2.227707 2.289252 0.000000 2.813923 2.398250 3.751108 4.519772 0.000000 1.848837 2.858427 4.316171 4.619666 1.505101 0.000000 3.802387 1.398325 2.743253 3.532585 1.395517 2.537763 0.000000 3.423831 3.664218 4.729323 5.811607 1.401503 2.525186 2.389657 0.000000 4.963213 2.412078 3.050538 4.207422 2.438488 3.824887 1.392414 2.778793 0.000000 4.671234 4.165080 4.923614 6.256000 2.433842 3.809839 2.768385 1.388631 2.410084 0.000000 1.837325 3.670606 3.440783 4.416476 3.297812 2.841876 3.658331 4.132890 4.682962 5.060674 0.000000 5.319863 3.678035 4.202950 5.573058 2.815630 4.320515 2.402248 2.410632 1.388824 1.396750 5.294348 0.000000 2.830351 3.677183 3.428196 3.685337 4.138293 3.461355 4.207115 5.253158 5.331412 6.192708 1.526933 6.224977 0.000000 4.605115 1.378808 1.208278 1.355851 3.443872 3.829572 2.386343 4.639672 3.024739 5.007891 3.602868 4.342113 3.337314 0.000000 6.292016 3.607194 2.848032 1.453958 5.783879 5.811960 4.819243 7.046398 5.379983 7.453446 4.995393 6.718511 4.023119 2.451304 0.000000 2.437659 2.421187 4.076930 3.868732 2.155497 1.088385 2.664953 3.418953 4.051202 4.580905 3.004610 4.833740 3.112154 3.350313 5.065200 0.000000 2.360008 3.726924 5.374759 5.535935 2.145366 1.091893 3.326807 2.743896 4.511344 4.090109 3.771227 4.814955 4.383933 4.825759 6.773470 1.761296 0.000000 3.285297 4.535207 5.618513 6.647057 2.142336 2.706149 3.370775 1.084598 3.863287 2.148020 4.388341 3.395013 5.597745 5.521884 7.863216 3.743717 2.591743 0.000000 5.801521 2.627760 2.872506 3.924652 3.407133 4.678137 2.140984 3.860893 1.082364 3.400365 5.271350 2.158755 5.713592 2.888565 4.978564 4.717157 5.422218 4.945303 0.000000 2.359283 4.696728 4.128202 5.321974 4.157326 3.757264 4.575486 4.757472 5.456228 5.606699 1.092472 5.915780 2.169039 4.505402 5.718409 4.039854 4.584758 4.887125 6.042200 0.000000 2.419322 3.095569 2.616311 4.030215 2.806726 2.880492 2.903853 3.597597 3.742950 4.303206 1.091915 4.363113 2.175697 2.973953 4.697270 3.115619 3.906593 4.075365 4.294400 1.757275 0.000000 5.369517 5.248698 5.914046 7.331940 3.411515 4.670797 3.852184 2.146214 3.393380 1.083814 5.877313 2.155702 7.111881 6.070509 8.508772 5.528255 4.803722 2.473438 4.301023 6.299829 5.159954 0.000000 6.353147 4.552769 4.819917 6.271726 3.899334 5.404184 3.385013 3.395202 2.144403 2.158140 6.231264 1.083716 7.159597 5.073092 7.335040 5.898262 5.879893 4.294070 2.488757 6.782687 5.246692 2.489899 0.000000 3.789472 3.979119 3.102786 3.502598 4.793794 4.366601 4.598797 5.888258 5.540810 6.654912 2.161346 6.501606 1.094398 3.251889 3.479446 3.997944 5.356415 6.345099 5.748101 2.532102 2.483952 7.583006 7.339613 0.000000 3.046341 2.951562 3.237692 2.930085 3.794205 3.075470 3.735242 5.074430 4.953404 6.031528 2.177185 5.980130 1.092625 2.769861 3.508261 2.429063 3.981379 5.506314 5.288718 3.081765 2.560444 7.021903 6.940976 1.765123 0.000000 3.055818 4.620623 4.509250 4.543110 4.909882 3.972347 5.156221 5.977254 6.343745 7.028506 2.173824 7.186982 1.092189 4.362210 4.764680 3.612828 4.726187 6.165391 6.771341 2.501080 3.083279 7.903335 8.151087 1.778166 1.765765 0.000000 5.493862 2.305078 3.145974 1.007758 4.567183 4.495289 3.701966 5.912802 4.518680 6.466021 4.784902 5.874261 3.990740 2.024856 2.141655 3.600720 5.278538 6.693164 4.324805 5.771974 4.525288 7.549084 6.629561 4.026677 3.041286 4.720558 0.000000 6.009733 4.067102 3.270221 2.121648 6.010290 5.805531 5.249845 7.298859 5.982406 7.853187 4.643124 7.271385 3.449397 2.968764 1.095219 5.044143 6.765034 8.010430 5.730460 5.270936 4.565698 8.899694 7.967604 2.823719 3.075045 4.021546 2.654240 0.000000 7.226471 4.302776 3.815397 2.087432 6.602902 6.614415 5.587134 7.885874 6.092876 8.265276 6.024375 7.464203 4.980093 3.298654 1.090849 5.782663 7.510986 8.722340 5.590009 6.773613 5.749952 9.329139 8.033758 4.478214 4.370202 5.632010 2.420519 1.781994 0.000000 6.612539 3.922614 2.537781 2.078516 5.992753 6.229037 4.935038 7.137076 5.260182 7.378635 5.151717 6.537252 4.384932 2.593831 1.089223 5.627695 7.250337 8.006182 4.747912 5.757745 4.693902 8.391890 7.037233 3.673490 4.073585 5.218906 2.975015 1.772773 1.774991 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.062,2.6732,-.0188;.639,-.9485,-.9114;1.5786,-1.0796,1.1743;2.8581,-.9961,-.7221;-1.5566,-.0352,-.6006;-1.1364,1.2703,-1.2207;-.6596,-1.0874,-.4118;-2.8756,-.2271,-.1673;-1.0427,-2.2858,.1846;-3.2767,-1.4152,.4291;.2932,2.1108,1.0871;-2.3548,-2.4488,.6098;1.6925,2.2796,.4997;1.6944,-1.016,-.0267;4.1409,-.865,-.0503;-.1788,1.1783,-1.7299;-1.8746,1.5973,-1.9558;-3.5837,.5851,-.291;-.3079,-3.0693,.3177;.177,2.717,1.9885;.1052,1.0734,1.371;-4.3029,-1.5373,.7559;-2.6572,-3.3777,1.079;2.4412,1.9007,1.2022;1.8021,1.7218,-.4334;1.9066,3.3296,.2889;2.7964,-.8497,-1.7172;4.4059,.1834,.1231;4.9167,-1.3359,-.6556;4.0859,-1.3713,.9126; 0.6515348 0.4739908 0.3124463 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= 428 RedAO= T EigKep= 1.05D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.85381351286 -1031.85381351 1 1.028601646312e+03 -4.704049131330e+03 1.503506445757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324219729 LenY= 11324023037 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9270 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=4257997108. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 91806 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.37D-14 1.08D-09 XBig12= 1.76D+02 6.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.37D-14 1.08D-09 XBig12= 3.75D+01 1.43D+00. 90 vectors produced by pass 2 Test12= 2.37D-14 1.08D-09 XBig12= 2.95D-01 8.19D-02. 90 vectors produced by pass 3 Test12= 2.37D-14 1.08D-09 XBig12= 1.23D-03 6.21D-03. 90 vectors produced by pass 4 Test12= 2.37D-14 1.08D-09 XBig12= 2.90D-06 2.81D-04. 79 vectors produced by pass 5 Test12= 2.37D-14 1.08D-09 XBig12= 4.04D-09 4.66D-06. 27 vectors produced by pass 6 Test12= 2.37D-14 1.08D-09 XBig12= 5.34D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 2.37D-14 1.08D-09 XBig12= 6.71D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 559 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.760 6.167 170.933 -4.952 -8.880 124.866 268.676 -2.771 251.973 -11.859 -20.482 214.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11268.800S 2024-09-24T18:55:04.000 -88.83327 -19.17989 -19.10873 -14.35647 -10.33251 -10.24308 -10.21742 -10.20408 -10.19333 -10.19140 -10.18255 -10.18198 -10.18092 -10.17922 -10.16333 -7.91924 -5.88331 -5.87962 -5.87271 -1.12511 -1.03734 -0.94811 -0.87041 -0.81253 -0.77615 -0.76617 -0.73043 -0.71673 -0.66257 -0.64437 -0.61504 -0.59907 -0.57658 -0.56411 -0.50993 -0.50377 -0.49807 -0.47658 -0.46615 -0.45922 -0.44829 -0.43826 -0.43108 -0.43082 -0.42468 -0.41201 -0.40565 -0.39288 -0.38007 -0.37350 -0.36558 -0.35948 -0.34358 -0.32731 -0.30702 -0.29726 -0.27944 -0.25943 -0.25101 -0.22052 -0.02820 -0.01807 -0.00965 0.00839 0.00967 0.01656 0.01786 0.02773 0.02899 0.03108 0.03678 0.04561 0.05195 0.05558 0.05751 0.06299 0.06665 0.07018 0.07902 0.08130 0.08365 0.09075 0.09562 0.09719 0.10492 0.10722 0.11246 0.11546 0.11830 0.11959 0.12624 0.13095 0.13307 0.14236 0.14741 0.15185 0.15635 0.15818 0.16239 0.16546 0.17003 0.17493 0.17880 0.17965 0.18103 0.18920 0.19376 0.19541 0.19765 0.20105 0.20403 0.20708 0.21262 0.21586 0.21742 0.22040 0.22414 0.22550 0.23028 0.23263 0.23857 0.24074 0.24639 0.25338 0.25827 0.25856 0.26704 0.27341 0.27539 0.27812 0.28044 0.28551 0.29341 0.29935 0.30860 0.31284 0.31993 0.32409 0.33057 0.33857 0.34101 0.34573 0.35360 0.35390 0.36011 0.36968 0.37201 0.38391 0.38842 0.39824 0.40502 0.41218 0.41690 0.43439 0.44602 0.44787 0.46207 0.47134 0.48169 0.49091 0.50517 0.51986 0.53275 0.53617 0.54291 0.55077 0.55658 0.56621 0.57521 0.58254 0.58705 0.59833 0.60156 0.60630 0.62465 0.63433 0.63620 0.64457 0.64906 0.65476 0.66429 0.67060 0.67336 0.68342 0.68507 0.68872 0.69628 0.70521 0.71479 0.72058 0.72378 0.72882 0.73677 0.74534 0.75716 0.76545 0.77434 0.80095 0.80693 0.81810 0.82709 0.83643 0.84259 0.85806 0.86405 0.86827 0.87419 0.88019 0.89328 0.90323 0.91146 0.91974 0.92821 0.93493 0.94709 0.96165 0.99954 1.01420 1.02430 1.03516 1.04448 1.04993 1.06110 1.06778 1.08413 1.09045 1.10217 1.11984 1.12647 1.13049 1.15154 1.15546 1.18207 1.19459 1.22062 1.23957 1.25133 1.27286 1.29255 1.30424 1.32680 1.35588 1.36599 1.39927 1.42707 1.44293 1.44512 1.45036 1.45804 1.47248 1.50488 1.51055 1.52103 1.53046 1.53891 1.54900 1.55399 1.56332 1.56806 1.58006 1.58497 1.61059 1.61977 1.62249 1.63424 1.64147 1.65268 1.65462 1.66637 1.67778 1.68666 1.70178 1.72305 1.73900 1.74702 1.75236 1.75480 1.76107 1.76183 1.78459 1.79077 1.80281 1.81386 1.83161 1.85652 1.85992 1.86936 1.87914 1.88809 1.90337 1.91931 1.93751 1.94355 1.95105 1.96399 1.97684 1.98702 2.00221 2.01779 2.03349 2.04084 2.05557 2.06285 2.07828 2.10831 2.11139 2.12008 2.14710 2.15609 2.21340 2.22799 2.23649 2.24827 2.30161 2.32017 2.32906 2.33671 2.34713 2.37085 2.39177 2.39739 2.39953 2.42398 2.47003 2.49209 2.51395 2.52766 2.53437 2.54205 2.54950 2.55442 2.57482 2.59932 2.60730 2.63999 2.64809 2.65289 2.65722 2.68829 2.69456 2.70027 2.71099 2.72233 2.73778 2.73794 2.75219 2.76973 2.77299 2.78895 2.80743 2.81926 2.82799 2.83363 2.85492 2.86778 2.88901 2.89778 2.89991 2.92386 2.93437 2.94560 2.97800 3.01472 3.02571 3.07721 3.08531 3.11810 3.13094 3.17605 3.18217 3.20579 3.26623 3.30459 3.31825 3.35095 3.36624 3.39591 3.41532 3.41915 3.53632 3.56180 3.60603 3.63306 3.68593 3.73623 3.75703 3.77582 3.79629 3.81441 3.82835 3.83677 3.87362 3.95117 4.03321 4.04948 4.10011 4.17020 4.17425 4.19990 4.31078 4.80134 4.84453 4.89984 5.11613 5.16356 5.25277 5.44696 5.75963 5.92124 7.98648 17.38075 17.49357 17.50986 23.58291 23.84809 23.86316 23.88758 23.91363 23.94104 23.97390 23.97706 24.06390 24.09637 24.19117 35.59824 49.95187 50.04471 189.16669 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 S O O N 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 0.188796 -0.050542 -0.219434 -0.225535 1.614394 -0.444980 -0.867989 -1.060658 0.555016 -0.154767 -0.380440 -0.242938 -0.615357 -0.346462 -0.240256 0.189605 0.195093 0.130618 0.129531 0.179274 0.227560 0.127195 0.128642 0.153152 0.144900 0.155878 0.255121 0.156954 0.142139 0.175489 -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 S O O N C C C C C C C C C C C 0.188796 -0.050542 -0.219434 0.029586 1.614394 -0.060282 -0.867989 -0.930040 0.684547 -0.027572 0.026394 -0.114296 -0.161427 -0.346462 0.234326 0.00000 8.88364591e-01 -4.73502883e-01 -7.34914702e-01 1.94760131e+02 6.16723283e+00 1.70932755e+02 -4.95178499e+00 -8.88018820e+00 1.24865993e+02 -7.3911 -3.0931 -1.8381 0.0005 0.0022 0.0023 39.4640 45.9147 56.1106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4493 45.9118 56.1067 72.8069 88.4537 94.6426 117.1397 121.6608 152.1002 185.8473 231.5258 263.0093 293.6478 297.3153 340.4343 357.3253 388.2605 447.7109 477.3646 483.2352 517.7349 584.6256 628.4689 639.2967 683.3173 705.8672 765.1476 767.9296 772.3977 782.4501 803.0698 849.2602 871.5293 898.2669 942.6520 962.7149 980.9525 993.0801 1058.6868 1065.4108 1071.0407 1102.1841 1126.8033 1148.6994 1184.4168 1187.7172 1190.3758 1199.8411 1228.6522 1250.8878 1269.8528 1284.9368 1311.4967 1313.1496 1345.3029 1412.3264 1456.6208 1476.4595 1480.2585 1483.2385 1487.9867 1495.0920 1505.3837 1507.8217 1521.6067 1556.6390 1624.7254 1645.8861 1802.3482 3019.4515 3025.1064 3052.7673 3065.7682 3087.6291 3089.3732 3093.0637 3111.0845 3124.5340 3137.0711 3163.2195 3174.3369 3187.4763 3201.5391 3639.5683 4.0416 4.1978 3.0748 1.4920 2.8529 4.1644 5.5528 3.1030 3.9325 2.5476 1.9687 2.5258 3.8144 2.1835 3.8273 2.8555 3.7225 3.1262 1.2317 3.5177 4.5824 5.0145 6.6589 4.2059 5.2839 3.9885 1.8193 3.3400 2.0727 1.8393 3.8018 3.5766 1.5160 1.9534 3.1753 1.5044 2.0777 1.3011 1.6676 1.6609 1.8441 3.3476 2.7375 1.2909 1.1971 1.6513 1.1949 2.0266 2.7725 2.3794 1.3828 1.1788 1.2772 1.5536 4.0751 1.2154 1.1529 1.1044 2.0653 1.1038 1.1321 1.0555 1.0620 1.1269 2.1924 1.6821 6.2121 6.1901 10.7184 1.0449 1.0356 1.0609 1.0628 1.0997 1.1015 1.0924 1.1049 1.1019 1.1029 1.0865 1.0901 1.0947 1.0956 1.0775 0.0037 0.0052 0.0057 0.0047 0.0132 0.0220 0.0449 0.0271 0.0536 0.0518 0.0622 0.1029 0.1938 0.1137 0.2613 0.2148 0.3306 0.3692 0.1654 0.4840 0.7237 1.0098 1.5496 1.0128 1.4536 1.1709 0.6276 1.1605 0.7286 0.6634 1.4446 1.5198 0.6784 0.9287 1.6624 0.8215 1.1780 0.7560 1.1012 1.1108 1.2463 2.3960 2.0478 1.0036 0.9894 1.3725 0.9976 1.7189 2.4660 2.1936 1.3138 1.1467 1.2943 1.5784 4.3454 1.4284 1.4412 1.4185 2.6663 1.4308 1.4769 1.3900 1.4180 1.5095 2.9907 2.4015 9.6616 9.8797 20.5143 5.6130 5.5840 5.8250 5.8857 6.1770 6.1940 6.1578 6.3008 6.3384 6.3948 6.4050 6.4715 6.5532 6.6163 8.4091 0.7796 0.8567 5.4242 0.2617 2.0305 2.6107 3.9909 2.1265 4.0846 2.0223 0.6936 3.7493 0.5061 1.9836 5.1989 1.0026 15.2179 1.9168 107.6214 7.8763 2.0875 4.0961 0.3274 4.6477 10.7809 4.5228 19.2259 39.7796 5.4106 6.7542 6.3233 4.9942 1.2348 7.7340 43.8837 9.0146 7.8906 0.1642 4.4646 1.2358 0.7828 2.6023 133.6718 31.6818 48.6042 18.4913 13.8814 196.2313 283.0408 19.6953 19.8755 0.0100 12.3673 1.1039 0.8169 3.9216 12.7535 8.6578 49.3583 5.5646 27.0724 19.4030 13.5257 31.2497 65.5799 218.7815 0.6404 0.4295 294.6348 44.1131 34.3639 7.6991 11.4493 14.1026 18.7108 24.9520 22.7862 4.8175 4.5113 1.0801 7.5931 18.7840 4.7873 41.7968 0.04 -0.00 -0.09 -0.01 -0.16 -0.07 -0.01 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3971,2.5079,-.0448;.8156,-.8381,-.8901;1.7477,-.8137,1.203;3.0169,-.5632,-.6857;-1.4912,-.2485,-.6029;-1.2588,1.0983,-1.2331;-.4533,-1.1585,-.3977;-2.7721,-.625,-.1764;-.6642,-2.3944,.2081;-3.0023,-1.8532,.4292;.0162,2.1569,1.0756;-1.9424,-2.7413,.6262;1.3811,2.5207,.4958;1.8626,-.7446,.0022;4.2619,-.2423,-.0068;-.294,1.1411,-1.735;-2.0306,1.3088,-1.9763;-3.5889,.0753,-.3128;.1749,-3.0624,.3538;-.1935,2.748,1.9701;-.0225,1.1058,1.3685;-4.0027,-2.1193,.7504;-2.1113,-3.6998,1.1026;2.1711,2.2601,1.2069;1.5775,1.9762,-.431;1.4431,3.5887,.276;2.9425,-.4361,-1.6826;4.3715,.8349,.1579;5.1023,-.6016,-.6023;4.2729,-.7427,.9607; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3971,2.5079,-.0448;.8156,-.8381,-.8901;1.7477,-.8137,1.203;3.0169,-.5632,-.6857;-1.4912,-.2485,-.6029;-1.2588,1.0983,-1.2331;-.4533,-1.1585,-.3977;-2.7721,-.625,-.1764;-.6642,-2.3944,.2081;-3.0023,-1.8532,.4292;.0162,2.1569,1.0756;-1.9424,-2.7413,.6262;1.3811,2.5207,.4958;1.8626,-.7446,.0022;4.2619,-.2423,-.0068;-.294,1.1411,-1.735;-2.0306,1.3088,-1.9763;-3.589,.0753,-.3128;.1749,-3.0624,.3538;-.1935,2.748,1.9701;-.0225,1.1058,1.3685;-4.0027,-2.1193,.7504;-2.1113,-3.6998,1.1026;2.1711,2.2601,1.2069;1.5775,1.9762,-.431;1.4431,3.5887,.276;2.9426,-.4361,-1.6826;4.3715,.8349,.1579;5.1023,-.6016,-.6023;4.2729,-.7427,.9607; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Ethiofencarb CONF1 gas 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 13.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1140.1192300066 30 30 30 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 -0.0320042586 0.000000 4.099585 0.000000 4.741270 2.291387 0.000000 5.415310 2.227707 2.289252 0.000000 2.813923 2.398250 3.751108 4.519772 0.000000 1.848837 2.858427 4.316171 4.619666 1.505101 0.000000 3.802387 1.398325 2.743253 3.532585 1.395517 2.537763 0.000000 3.423831 3.664218 4.729323 5.811607 1.401503 2.525186 2.389657 0.000000 4.963213 2.412078 3.050538 4.207422 2.438488 3.824887 1.392414 2.778793 0.000000 4.671234 4.165080 4.923614 6.256000 2.433842 3.809839 2.768385 1.388631 2.410084 0.000000 1.837325 3.670606 3.440783 4.416476 3.297812 2.841876 3.658331 4.132890 4.682962 5.060674 0.000000 5.319863 3.678035 4.202950 5.573058 2.815630 4.320515 2.402248 2.410632 1.388824 1.396750 5.294348 0.000000 2.830351 3.677183 3.428196 3.685337 4.138293 3.461355 4.207115 5.253158 5.331412 6.192708 1.526933 6.224977 0.000000 4.605115 1.378808 1.208278 1.355851 3.443872 3.829572 2.386343 4.639672 3.024739 5.007891 3.602868 4.342113 3.337314 0.000000 6.292016 3.607194 2.848032 1.453958 5.783879 5.811960 4.819243 7.046398 5.379983 7.453446 4.995393 6.718511 4.023119 2.451304 0.000000 2.437659 2.421187 4.076930 3.868732 2.155497 1.088385 2.664953 3.418953 4.051202 4.580905 3.004610 4.833740 3.112154 3.350313 5.065200 0.000000 2.360008 3.726924 5.374759 5.535935 2.145366 1.091893 3.326807 2.743896 4.511344 4.090109 3.771227 4.814955 4.383933 4.825759 6.773470 1.761296 0.000000 3.285297 4.535207 5.618513 6.647057 2.142336 2.706149 3.370775 1.084598 3.863287 2.148020 4.388341 3.395013 5.597745 5.521884 7.863216 3.743717 2.591743 0.000000 5.801521 2.627760 2.872506 3.924652 3.407133 4.678137 2.140984 3.860893 1.082364 3.400365 5.271350 2.158755 5.713592 2.888565 4.978564 4.717157 5.422218 4.945303 0.000000 2.359283 4.696728 4.128202 5.321974 4.157326 3.757264 4.575486 4.757472 5.456228 5.606699 1.092472 5.915780 2.169039 4.505402 5.718409 4.039854 4.584758 4.887125 6.042200 0.000000 2.419322 3.095569 2.616311 4.030215 2.806726 2.880492 2.903853 3.597597 3.742950 4.303206 1.091915 4.363113 2.175697 2.973953 4.697270 3.115619 3.906593 4.075365 4.294400 1.757275 0.000000 5.369517 5.248698 5.914046 7.331940 3.411515 4.670797 3.852184 2.146214 3.393380 1.083814 5.877313 2.155702 7.111881 6.070509 8.508772 5.528255 4.803722 2.473438 4.301023 6.299829 5.159954 0.000000 6.353147 4.552769 4.819917 6.271726 3.899334 5.404184 3.385013 3.395202 2.144403 2.158140 6.231264 1.083716 7.159597 5.073092 7.335040 5.898262 5.879893 4.294070 2.488757 6.782687 5.246692 2.489899 0.000000 3.789472 3.979119 3.102786 3.502598 4.793794 4.366601 4.598797 5.888258 5.540810 6.654912 2.161346 6.501606 1.094398 3.251889 3.479446 3.997944 5.356415 6.345099 5.748101 2.532102 2.483952 7.583006 7.339613 0.000000 3.046341 2.951562 3.237692 2.930085 3.794205 3.075470 3.735242 5.074430 4.953404 6.031528 2.177185 5.980130 1.092625 2.769861 3.508261 2.429063 3.981379 5.506314 5.288718 3.081765 2.560444 7.021903 6.940976 1.765123 0.000000 3.055818 4.620623 4.509250 4.543110 4.909882 3.972347 5.156221 5.977254 6.343745 7.028506 2.173824 7.186982 1.092189 4.362210 4.764680 3.612828 4.726187 6.165391 6.771341 2.501080 3.083279 7.903335 8.151087 1.778166 1.765765 0.000000 5.493862 2.305078 3.145974 1.007758 4.567183 4.495289 3.701966 5.912802 4.518680 6.466021 4.784902 5.874261 3.990740 2.024856 2.141655 3.600720 5.278538 6.693164 4.324805 5.771974 4.525288 7.549084 6.629561 4.026677 3.041286 4.720558 0.000000 6.009733 4.067102 3.270221 2.121648 6.010290 5.805531 5.249845 7.298859 5.982406 7.853187 4.643124 7.271385 3.449397 2.968764 1.095219 5.044143 6.765034 8.010430 5.730460 5.270936 4.565698 8.899694 7.967604 2.823719 3.075045 4.021546 2.654240 0.000000 7.226471 4.302776 3.815397 2.087432 6.602902 6.614415 5.587134 7.885874 6.092876 8.265276 6.024375 7.464203 4.980093 3.298654 1.090849 5.782663 7.510986 8.722340 5.590009 6.773613 5.749952 9.329139 8.033758 4.478214 4.370202 5.632010 2.420519 1.781994 0.000000 6.612539 3.922614 2.537781 2.078516 5.992753 6.229037 4.935038 7.137076 5.260182 7.378635 5.151717 6.537252 4.384932 2.593831 1.089223 5.627695 7.250337 8.006182 4.747912 5.757745 4.693902 8.391890 7.037233 3.673490 4.073585 5.218906 2.975015 1.772773 1.774991 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.062,2.6732,-.0188;.639,-.9485,-.9114;1.5786,-1.0796,1.1743;2.8581,-.9961,-.7221;-1.5566,-.0352,-.6006;-1.1364,1.2703,-1.2207;-.6596,-1.0874,-.4118;-2.8756,-.2271,-.1673;-1.0427,-2.2858,.1846;-3.2767,-1.4152,.4291;.2932,2.1108,1.0871;-2.3548,-2.4488,.6098;1.6925,2.2796,.4997;1.6944,-1.016,-.0267;4.1409,-.865,-.0503;-.1788,1.1783,-1.7299;-1.8746,1.5973,-1.9558;-3.5837,.5851,-.291;-.3079,-3.0693,.3177;.177,2.717,1.9885;.1052,1.0734,1.371;-4.3029,-1.5373,.7559;-2.6572,-3.3777,1.079;2.4412,1.9007,1.2022;1.8021,1.7218,-.4334;1.9066,3.3296,.2889;2.7964,-.8497,-1.7172;4.4059,.1834,.1231;4.9167,-1.3359,-.6556;4.0859,-1.3713,.9126; 0.6515348 0.4739908 0.3124463 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= 428 RedAO= T EigKep= 1.05D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.85381351284 -1031.85381351 1 1.028601646280e+03 -4.704049129296e+03 1.503506443755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324219729 LenY= 11324023037 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. PT102.200S 2024-09-24T18:55:17.000 -88.83327 -19.17989 -19.10873 -14.35647 -10.33251 -10.24308 -10.21742 -10.20408 -10.19333 -10.19140 -10.18255 -10.18198 -10.18092 -10.17922 -10.16333 -7.91924 -5.88331 -5.87962 -5.87271 -1.12511 -1.03734 -0.94811 -0.87041 -0.81253 -0.77615 -0.76617 -0.73043 -0.71673 -0.66257 -0.64437 -0.61504 -0.59907 -0.57658 -0.56411 -0.50993 -0.50377 -0.49807 -0.47658 -0.46615 -0.45922 -0.44829 -0.43826 -0.43108 -0.43082 -0.42468 -0.41201 -0.40565 -0.39288 -0.38007 -0.37350 -0.36558 -0.35948 -0.34358 -0.32731 -0.30702 -0.29726 -0.27944 -0.25943 -0.25101 -0.22052 -0.02820 -0.01807 -0.00965 0.00839 0.00967 0.01656 0.01786 0.02773 0.02899 0.03108 0.03678 0.04561 0.05195 0.05558 0.05751 0.06299 0.06665 0.07018 0.07902 0.08130 0.08365 0.09075 0.09562 0.09719 0.10492 0.10722 0.11246 0.11546 0.11830 0.11959 0.12624 0.13095 0.13307 0.14236 0.14741 0.15185 0.15635 0.15818 0.16239 0.16546 0.17003 0.17493 0.17880 0.17965 0.18103 0.18920 0.19376 0.19541 0.19765 0.20105 0.20403 0.20708 0.21262 0.21586 0.21742 0.22040 0.22414 0.22550 0.23028 0.23263 0.23857 0.24074 0.24639 0.25338 0.25827 0.25856 0.26704 0.27341 0.27539 0.27812 0.28044 0.28551 0.29341 0.29935 0.30860 0.31284 0.31993 0.32409 0.33057 0.33857 0.34101 0.34573 0.35360 0.35390 0.36011 0.36968 0.37201 0.38391 0.38842 0.39824 0.40502 0.41218 0.41690 0.43439 0.44602 0.44787 0.46207 0.47134 0.48169 0.49091 0.50517 0.51986 0.53275 0.53617 0.54291 0.55077 0.55658 0.56621 0.57521 0.58254 0.58705 0.59833 0.60156 0.60630 0.62465 0.63433 0.63620 0.64457 0.64906 0.65476 0.66429 0.67060 0.67336 0.68342 0.68507 0.68872 0.69628 0.70521 0.71479 0.72058 0.72378 0.72882 0.73677 0.74534 0.75716 0.76545 0.77434 0.80095 0.80693 0.81810 0.82709 0.83643 0.84259 0.85806 0.86405 0.86827 0.87419 0.88019 0.89328 0.90323 0.91146 0.91974 0.92821 0.93493 0.94709 0.96165 0.99954 1.01420 1.02430 1.03516 1.04448 1.04993 1.06110 1.06778 1.08413 1.09045 1.10217 1.11984 1.12647 1.13049 1.15154 1.15546 1.18207 1.19459 1.22062 1.23957 1.25133 1.27286 1.29255 1.30424 1.32680 1.35588 1.36599 1.39927 1.42707 1.44293 1.44512 1.45036 1.45804 1.47248 1.50488 1.51055 1.52103 1.53046 1.53891 1.54900 1.55399 1.56332 1.56806 1.58006 1.58497 1.61059 1.61977 1.62249 1.63424 1.64147 1.65268 1.65462 1.66637 1.67778 1.68666 1.70178 1.72305 1.73900 1.74702 1.75236 1.75480 1.76107 1.76183 1.78459 1.79077 1.80281 1.81386 1.83161 1.85652 1.85992 1.86936 1.87914 1.88809 1.90337 1.91931 1.93751 1.94355 1.95105 1.96399 1.97684 1.98702 2.00221 2.01779 2.03349 2.04084 2.05557 2.06285 2.07828 2.10831 2.11139 2.12008 2.14710 2.15609 2.21340 2.22799 2.23649 2.24827 2.30161 2.32017 2.32906 2.33671 2.34713 2.37085 2.39177 2.39739 2.39953 2.42398 2.47003 2.49209 2.51395 2.52766 2.53437 2.54205 2.54950 2.55442 2.57482 2.59932 2.60730 2.63999 2.64809 2.65289 2.65722 2.68829 2.69456 2.70027 2.71099 2.72233 2.73778 2.73794 2.75219 2.76973 2.77299 2.78895 2.80743 2.81926 2.82799 2.83363 2.85492 2.86778 2.88901 2.89778 2.89991 2.92386 2.93437 2.94560 2.97800 3.01472 3.02571 3.07721 3.08531 3.11810 3.13094 3.17605 3.18217 3.20579 3.26623 3.30459 3.31825 3.35095 3.36624 3.39591 3.41532 3.41915 3.53632 3.56180 3.60603 3.63306 3.68593 3.73623 3.75703 3.77582 3.79629 3.81441 3.82835 3.83677 3.87362 3.95117 4.03321 4.04948 4.10011 4.17020 4.17425 4.19990 4.31078 4.80134 4.84453 4.89984 5.11613 5.16356 5.25277 5.44696 5.75963 5.92124 7.98648 17.38075 17.49357 17.50986 23.58291 23.84809 23.86316 23.88758 23.91363 23.94104 23.97390 23.97706 24.06390 24.09637 24.19117 35.59824 49.95187 50.04471 189.16669 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 S O O N 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 0.188796 -0.050542 -0.219433 -0.225535 1.614394 -0.444980 -0.867990 -1.060657 0.555016 -0.154767 -0.380440 -0.242938 -0.615357 -0.346462 -0.240256 0.189605 0.195093 0.130618 0.129531 0.179274 0.227560 0.127195 0.128642 0.153152 0.144900 0.155878 0.255121 0.156954 0.142139 0.175489 -0.00000 2.2580 -1.2035 -1.8680 3.1680 -82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607 11.8709 -7.1650 -4.7059 2.4881 -4.9214 0.8607 54.5002 -40.8979 -11.2954 12.1891 -17.2370 -10.3950 11.6487 8.4223 13.8651 16.3043 -2403.7204 -1928.6739 -408.5992 -57.5187 -57.4873 33.1157 3.6551 -17.7817 12.3902 -764.5604 -512.2499 -380.5880 -23.0222 -14.1025 -15.0527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Ethiofencarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.8538135 RMSD=7.043e-09 Dipole=0.9532046,-0.3468162,-0.7242998 Quadrupole=8.061173,-4.50162,-3.559553,3.76025,-3.6545646,0.143833 PG=C01 [X(C11H15N1O2S1)] 0 -1.3971285826 2.5078853596 -0.0447568047 0 0.815643032 -0.8380967657 -0.8901216736 0 1.7476753982 -0.8137027161 1.2030037654 0 3.0168505311 -0.5632040142 -0.6856776092 0 -1.4911931145 -0.2485325486 -0.6028555292 0 -1.2587651483 1.0983384616 -1.2331297304 0 -0.4532801458 -1.1585456139 -0.39771952 0 -2.7720701903 -0.6249762309 -0.176410133 0 -0.6642271816 -2.39440158 0.2080683915 0 -3.0023316034 -1.8532098905 0.4291615508 0 0.0161704086 2.1569274201 1.07559031 0 -1.9423929668 -2.7412544437 0.6261801235 0 1.3810999341 2.5206588967 0.495769742 0 1.8626186061 -0.7446408271 0.0021900348 0 4.2618845198 -0.2423143139 -0.0067705721 0 -0.2939535835 1.1410667788 -1.7350206144 0 -2.0305641669 1.3088476606 -1.9762599332 0 -3.5889495759 0.0753479445 -0.3128167681 0 0.1748944728 -3.0623543591 0.353759982 0 -0.1934784802 2.7479645239 1.9701387091 0 -0.0224548159 1.1057550978 1.3685453865 0 -4.0026766379 -2.1192742793 0.7503676698 0 -2.1113020193 -3.6998448308 1.1026396356 0 2.1710546831 2.2600595798 1.2069416234 0 1.5774935594 1.9762405151 -0.430980896 0 1.4431113172 3.5887089473 0.2759945967 0 2.9425498178 -0.4361095866 -1.6826242442 0 4.3714823953 0.8348857419 0.1579491441 0 5.102262019 -0.6016129924 -0.6022714318 0 4.2728602873 -0.7426549914 0.9606721348 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3971,2.5079,-.0448;.8156,-.8381,-.8901;1.7477,-.8137,1.203;3.0169,-.5632,-.6857;-1.4912,-.2485,-.6029;-1.2588,1.0983,-1.2331;-.4533,-1.1585,-.3977;-2.7721,-.625,-.1764;-.6642,-2.3944,.2081;-3.0023,-1.8532,.4292;.0162,2.1569,1.0756;-1.9424,-2.7413,.6262;1.3811,2.5207,.4958;1.8626,-.7446,.0022;4.2619,-.2423,-.0068;-.294,1.1411,-1.735;-2.0306,1.3088,-1.9763;-3.589,.0753,-.3128;.1749,-3.0624,.3538;-.1935,2.748,1.9701;-.0225,1.1058,1.3685;-4.0027,-2.1193,.7504;-2.1113,-3.6998,1.1026;2.1711,2.2601,1.2069;1.5775,1.9762,-.431;1.4431,3.5887,.276;2.9426,-.4361,-1.6826;4.3715,.8349,.1579;5.1023,-.6016,-.6023;4.2729,-.7427,.9607; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Ethiofencarb CONF1 gas 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 13.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 443 A 428 A 428 674 443 60 60 1140.1192300066 30 30 30 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 -0.0320042586 0.000000 4.099585 0.000000 4.741270 2.291387 0.000000 5.415310 2.227707 2.289252 0.000000 2.813923 2.398250 3.751108 4.519772 0.000000 1.848837 2.858427 4.316171 4.619666 1.505101 0.000000 3.802387 1.398325 2.743253 3.532585 1.395517 2.537763 0.000000 3.423831 3.664218 4.729323 5.811607 1.401503 2.525186 2.389657 0.000000 4.963213 2.412078 3.050538 4.207422 2.438488 3.824887 1.392414 2.778793 0.000000 4.671234 4.165080 4.923614 6.256000 2.433842 3.809839 2.768385 1.388631 2.410084 0.000000 1.837325 3.670606 3.440783 4.416476 3.297812 2.841876 3.658331 4.132890 4.682962 5.060674 0.000000 5.319863 3.678035 4.202950 5.573058 2.815630 4.320515 2.402248 2.410632 1.388824 1.396750 5.294348 0.000000 2.830351 3.677183 3.428196 3.685337 4.138293 3.461355 4.207115 5.253158 5.331412 6.192708 1.526933 6.224977 0.000000 4.605115 1.378808 1.208278 1.355851 3.443872 3.829572 2.386343 4.639672 3.024739 5.007891 3.602868 4.342113 3.337314 0.000000 6.292016 3.607194 2.848032 1.453958 5.783879 5.811960 4.819243 7.046398 5.379983 7.453446 4.995393 6.718511 4.023119 2.451304 0.000000 2.437659 2.421187 4.076930 3.868732 2.155497 1.088385 2.664953 3.418953 4.051202 4.580905 3.004610 4.833740 3.112154 3.350313 5.065200 0.000000 2.360008 3.726924 5.374759 5.535935 2.145366 1.091893 3.326807 2.743896 4.511344 4.090109 3.771227 4.814955 4.383933 4.825759 6.773470 1.761296 0.000000 3.285297 4.535207 5.618513 6.647057 2.142336 2.706149 3.370775 1.084598 3.863287 2.148020 4.388341 3.395013 5.597745 5.521884 7.863216 3.743717 2.591743 0.000000 5.801521 2.627760 2.872506 3.924652 3.407133 4.678137 2.140984 3.860893 1.082364 3.400365 5.271350 2.158755 5.713592 2.888565 4.978564 4.717157 5.422218 4.945303 0.000000 2.359283 4.696728 4.128202 5.321974 4.157326 3.757264 4.575486 4.757472 5.456228 5.606699 1.092472 5.915780 2.169039 4.505402 5.718409 4.039854 4.584758 4.887125 6.042200 0.000000 2.419322 3.095569 2.616311 4.030215 2.806726 2.880492 2.903853 3.597597 3.742950 4.303206 1.091915 4.363113 2.175697 2.973953 4.697270 3.115619 3.906593 4.075365 4.294400 1.757275 0.000000 5.369517 5.248698 5.914046 7.331940 3.411515 4.670797 3.852184 2.146214 3.393380 1.083814 5.877313 2.155702 7.111881 6.070509 8.508772 5.528255 4.803722 2.473438 4.301023 6.299829 5.159954 0.000000 6.353147 4.552769 4.819917 6.271726 3.899334 5.404184 3.385013 3.395202 2.144403 2.158140 6.231264 1.083716 7.159597 5.073092 7.335040 5.898262 5.879893 4.294070 2.488757 6.782687 5.246692 2.489899 0.000000 3.789472 3.979119 3.102786 3.502598 4.793794 4.366601 4.598797 5.888258 5.540810 6.654912 2.161346 6.501606 1.094398 3.251889 3.479446 3.997944 5.356415 6.345099 5.748101 2.532102 2.483952 7.583006 7.339613 0.000000 3.046341 2.951562 3.237692 2.930085 3.794205 3.075470 3.735242 5.074430 4.953404 6.031528 2.177185 5.980130 1.092625 2.769861 3.508261 2.429063 3.981379 5.506314 5.288718 3.081765 2.560444 7.021903 6.940976 1.765123 0.000000 3.055818 4.620623 4.509250 4.543110 4.909882 3.972347 5.156221 5.977254 6.343745 7.028506 2.173824 7.186982 1.092189 4.362210 4.764680 3.612828 4.726187 6.165391 6.771341 2.501080 3.083279 7.903335 8.151087 1.778166 1.765765 0.000000 5.493862 2.305078 3.145974 1.007758 4.567183 4.495289 3.701966 5.912802 4.518680 6.466021 4.784902 5.874261 3.990740 2.024856 2.141655 3.600720 5.278538 6.693164 4.324805 5.771974 4.525288 7.549084 6.629561 4.026677 3.041286 4.720558 0.000000 6.009733 4.067102 3.270221 2.121648 6.010290 5.805531 5.249845 7.298859 5.982406 7.853187 4.643124 7.271385 3.449397 2.968764 1.095219 5.044143 6.765034 8.010430 5.730460 5.270936 4.565698 8.899694 7.967604 2.823719 3.075045 4.021546 2.654240 0.000000 7.226471 4.302776 3.815397 2.087432 6.602902 6.614415 5.587134 7.885874 6.092876 8.265276 6.024375 7.464203 4.980093 3.298654 1.090849 5.782663 7.510986 8.722340 5.590009 6.773613 5.749952 9.329139 8.033758 4.478214 4.370202 5.632010 2.420519 1.781994 0.000000 6.612539 3.922614 2.537781 2.078516 5.992753 6.229037 4.935038 7.137076 5.260182 7.378635 5.151717 6.537252 4.384932 2.593831 1.089223 5.627695 7.250337 8.006182 4.747912 5.757745 4.693902 8.391890 7.037233 3.673490 4.073585 5.218906 2.975015 1.772773 1.774991 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.062,2.6732,-.0188;.639,-.9485,-.9114;1.5786,-1.0796,1.1743;2.8581,-.9961,-.7221;-1.5566,-.0352,-.6006;-1.1364,1.2703,-1.2207;-.6596,-1.0874,-.4118;-2.8756,-.2271,-.1673;-1.0427,-2.2858,.1846;-3.2767,-1.4152,.4291;.2932,2.1108,1.0871;-2.3548,-2.4488,.6098;1.6925,2.2796,.4997;1.6944,-1.016,-.0267;4.1409,-.865,-.0503;-.1788,1.1783,-1.7299;-1.8746,1.5973,-1.9558;-3.5837,.5851,-.291;-.3079,-3.0693,.3177;.177,2.717,1.9885;.1052,1.0734,1.371;-4.3029,-1.5373,.7559;-2.6572,-3.3777,1.079;2.4412,1.9007,1.2022;1.8021,1.7218,-.4334;1.9066,3.3296,.2889;2.7964,-.8497,-1.7172;4.4059,.1834,.1231;4.9167,-1.3359,-.6556;4.0859,-1.3713,.9126; 0.6515348 0.4739908 0.3124463 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= 428 RedAO= T EigKep= 1.05D-06 NBF= 428 NBsUse= 428 1.00D-06 EigRej= -1.00D+00 NBFU= 428 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= 442 442 442 442 442 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.85381351284 -1031.85381351 1 1.028601646280e+03 -4.704049129296e+03 1.503506443755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324219729 LenY= 11324023037 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 4.4089 281.21 0.0100 0.000 60 61 0.69439 -1031.69178932 2 Singlet-A 4.7914 258.76 0.0096 0.000 59 61 0.18291 60 62 0.67035 3 Singlet-A 5.1409 241.17 0.0050 0.000 58 62 -0.12734 59 61 -0.18484 60 62 0.10161 60 63 0.59622 60 64 0.17973 60 65 0.13986 4 Singlet-A 5.1940 238.71 0.0368 0.000 58 61 -0.20384 58 62 0.32529 59 61 0.44857 59 62 0.20160 60 62 -0.15126 60 63 0.27435 5 Singlet-A 5.4027 229.48 0.0018 0.000 60 63 -0.21558 60 64 0.36865 60 65 0.30838 60 67 0.41592 6 Singlet-A 5.6137 220.86 0.0090 0.000 60 64 0.43913 60 65 -0.35602 60 66 -0.32585 60 67 -0.14018 60 70 -0.13817 7 Singlet-A 5.6889 217.94 0.0737 0.000 58 61 -0.42478 59 61 -0.30009 59 62 0.43208 60 66 0.12244 8 Singlet-A 5.8018 213.70 0.0046 0.000 60 63 -0.10642 60 65 0.47392 60 66 -0.31181 60 67 -0.37513 9 Singlet-A 5.8653 211.39 0.0051 0.000 60 64 0.34094 60 66 0.47115 60 67 -0.30638 60 71 0.16349 10 Singlet-A 5.9642 207.88 0.0114 0.000 57 63 -0.10408 58 61 0.10187 59 62 0.13894 59 63 0.65320 59 64 0.12139 PT5737.100S 2024-09-24T19:07:18.000 -88.83327 -19.17989 -19.10873 -14.35647 -10.33251 -10.24308 -10.21742 -10.20408 -10.19333 -10.19140 -10.18255 -10.18198 -10.18092 -10.17922 -10.16333 -7.91924 -5.88331 -5.87962 -5.87271 -1.12511 -1.03734 -0.94811 -0.87041 -0.81253 -0.77615 -0.76617 -0.73043 -0.71673 -0.66257 -0.64437 -0.61504 -0.59907 -0.57658 -0.56411 -0.50993 -0.50377 -0.49807 -0.47658 -0.46615 -0.45922 -0.44829 -0.43826 -0.43108 -0.43082 -0.42468 -0.41201 -0.40565 -0.39288 -0.38007 -0.37350 -0.36558 -0.35948 -0.34358 -0.32731 -0.30702 -0.29726 -0.27944 -0.25943 -0.25101 -0.22052 -0.02820 -0.01807 -0.00965 0.00839 0.00967 0.01656 0.01786 0.02773 0.02899 0.03108 0.03678 0.04561 0.05195 0.05558 0.05751 0.06299 0.06665 0.07018 0.07902 0.08130 0.08365 0.09075 0.09562 0.09719 0.10492 0.10722 0.11246 0.11546 0.11830 0.11959 0.12624 0.13095 0.13307 0.14236 0.14741 0.15185 0.15635 0.15818 0.16239 0.16546 0.17003 0.17493 0.17880 0.17965 0.18103 0.18920 0.19376 0.19541 0.19765 0.20105 0.20403 0.20708 0.21262 0.21586 0.21742 0.22040 0.22414 0.22550 0.23028 0.23263 0.23857 0.24074 0.24639 0.25338 0.25827 0.25856 0.26704 0.27341 0.27539 0.27812 0.28044 0.28551 0.29341 0.29935 0.30860 0.31284 0.31993 0.32409 0.33057 0.33857 0.34101 0.34573 0.35360 0.35390 0.36011 0.36968 0.37201 0.38391 0.38842 0.39824 0.40502 0.41218 0.41690 0.43439 0.44602 0.44787 0.46207 0.47134 0.48169 0.49091 0.50517 0.51986 0.53275 0.53617 0.54291 0.55077 0.55658 0.56621 0.57521 0.58254 0.58705 0.59833 0.60156 0.60630 0.62465 0.63433 0.63620 0.64457 0.64906 0.65476 0.66429 0.67060 0.67336 0.68342 0.68507 0.68872 0.69628 0.70521 0.71479 0.72058 0.72378 0.72882 0.73677 0.74534 0.75716 0.76545 0.77434 0.80095 0.80693 0.81810 0.82709 0.83643 0.84259 0.85806 0.86405 0.86827 0.87419 0.88019 0.89328 0.90323 0.91146 0.91974 0.92821 0.93493 0.94709 0.96165 0.99954 1.01420 1.02430 1.03516 1.04448 1.04993 1.06110 1.06778 1.08413 1.09045 1.10217 1.11984 1.12647 1.13049 1.15154 1.15546 1.18207 1.19459 1.22062 1.23957 1.25133 1.27286 1.29255 1.30424 1.32680 1.35588 1.36599 1.39927 1.42707 1.44293 1.44512 1.45036 1.45804 1.47248 1.50488 1.51055 1.52103 1.53046 1.53891 1.54900 1.55399 1.56332 1.56806 1.58006 1.58497 1.61059 1.61977 1.62249 1.63424 1.64147 1.65268 1.65462 1.66637 1.67778 1.68666 1.70178 1.72305 1.73900 1.74702 1.75236 1.75480 1.76107 1.76183 1.78459 1.79077 1.80281 1.81386 1.83161 1.85652 1.85992 1.86936 1.87914 1.88809 1.90337 1.91931 1.93751 1.94355 1.95105 1.96399 1.97684 1.98702 2.00221 2.01779 2.03349 2.04084 2.05557 2.06285 2.07828 2.10831 2.11139 2.12008 2.14710 2.15609 2.21340 2.22799 2.23649 2.24827 2.30161 2.32017 2.32906 2.33671 2.34713 2.37085 2.39177 2.39739 2.39953 2.42398 2.47003 2.49209 2.51395 2.52766 2.53437 2.54205 2.54950 2.55442 2.57482 2.59932 2.60730 2.63999 2.64809 2.65289 2.65722 2.68829 2.69456 2.70027 2.71099 2.72233 2.73778 2.73794 2.75219 2.76973 2.77299 2.78895 2.80743 2.81926 2.82799 2.83363 2.85492 2.86778 2.88901 2.89778 2.89991 2.92386 2.93437 2.94560 2.97800 3.01472 3.02571 3.07721 3.08531 3.11810 3.13094 3.17605 3.18217 3.20579 3.26623 3.30459 3.31825 3.35095 3.36624 3.39591 3.41532 3.41915 3.53632 3.56180 3.60603 3.63306 3.68593 3.73623 3.75703 3.77582 3.79629 3.81441 3.82835 3.83677 3.87362 3.95117 4.03321 4.04948 4.10011 4.17020 4.17425 4.19990 4.31078 4.80134 4.84453 4.89984 5.11613 5.16356 5.25277 5.44696 5.75963 5.92124 7.98648 17.38075 17.49357 17.50986 23.58291 23.84809 23.86316 23.88758 23.91363 23.94104 23.97390 23.97706 24.06390 24.09637 24.19117 35.59824 49.95187 50.04471 189.16669 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 S O O N 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 0.188796 -0.050542 -0.219433 -0.225535 1.614394 -0.444980 -0.867990 -1.060657 0.555016 -0.154767 -0.380440 -0.242938 -0.615357 -0.346462 -0.240256 0.189605 0.195093 0.130618 0.129531 0.179274 0.227560 0.127195 0.128642 0.153152 0.144900 0.155878 0.255121 0.156954 0.142139 0.175489 -0.00000 2.2580 -1.2035 -1.8680 3.1680 -82.2293 -101.2651 -98.8060 2.4881 -4.9214 0.8607 11.8709 -7.1650 -4.7059 2.4881 -4.9214 0.8607 54.5002 -40.8979 -11.2954 12.1891 -17.2370 -10.3950 11.6487 8.4223 13.8651 16.3043 -2403.7204 -1928.6739 -408.5992 -57.5187 -57.4873 33.1157 3.6551 -17.7817 12.3902 -764.5604 -512.2499 -380.5880 -23.0222 -14.1025 -15.0527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Ethiofencarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.8538135 RMSD=6.656e-09 PG=C01 [X(C11H15N1O2S1)] 0 -1.3971285826 2.5078853596 -0.0447568047 0 0.815643032 -0.8380967657 -0.8901216736 0 1.7476753982 -0.8137027161 1.2030037654 0 3.0168505311 -0.5632040142 -0.6856776092 0 -1.4911931145 -0.2485325486 -0.6028555292 0 -1.2587651483 1.0983384616 -1.2331297304 0 -0.4532801458 -1.1585456139 -0.39771952 0 -2.7720701903 -0.6249762309 -0.176410133 0 -0.6642271816 -2.39440158 0.2080683915 0 -3.0023316034 -1.8532098905 0.4291615508 0 0.0161704086 2.1569274201 1.07559031 0 -1.9423929668 -2.7412544437 0.6261801235 0 1.3810999341 2.5206588967 0.495769742 0 1.8626186061 -0.7446408271 0.0021900348 0 4.2618845198 -0.2423143139 -0.0067705721 0 -0.2939535835 1.1410667788 -1.7350206144 0 -2.0305641669 1.3088476606 -1.9762599332 0 -3.5889495759 0.0753479445 -0.3128167681 0 0.1748944728 -3.0623543591 0.353759982 0 -0.1934784802 2.7479645239 1.9701387091 0 -0.0224548159 1.1057550978 1.3685453865 0 -4.0026766379 -2.1192742793 0.7503676698 0 -2.1113020193 -3.6998448308 1.1026396356 0 2.1710546831 2.2600595798 1.2069416234 0 1.5774935594 1.9762405151 -0.430980896 0 1.4431113172 3.5887089473 0.2759945967 0 2.9425498178 -0.4361095866 -1.6826242442 0 4.3714823953 0.8348857419 0.1579491441 0 5.102262019 -0.6016129924 -0.6022714318 0 4.2728602873 -0.7426549914 0.9606721348 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C11H15NO2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3971,2.5079,-.0448;.8156,-.8381,-.8901;1.7477,-.8137,1.203;3.0169,-.5632,-.6857;-1.4912,-.2485,-.6029;-1.2588,1.0983,-1.2331;-.4533,-1.1585,-.3977;-2.7721,-.625,-.1764;-.6642,-2.3944,.2081;-3.0023,-1.8532,.4292;.0162,2.1569,1.0756;-1.9424,-2.7413,.6262;1.3811,2.5207,.4958;1.8626,-.7446,.0022;4.2619,-.2423,-.0068;-.294,1.1411,-1.735;-2.0306,1.3088,-1.9763;-3.589,.0753,-.3128;.1749,-3.0624,.3538;-.1935,2.748,1.9701;-.0225,1.1058,1.3685;-4.0027,-2.1193,.7504;-2.1113,-3.6998,1.1026;2.1711,2.2601,1.2069;1.5775,1.9762,-.431;1.4431,3.5887,.276;2.9426,-.4361,-1.6826;4.3715,.8349,.1579;5.1023,-.6016,-.6023;4.2729,-.7427,.9607; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Ethiofencarb CONF1 gas 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 13.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 818 A 728 A 728 1049 818 60 60 1140.1192300066 30 30 30 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 -0.0320042586 0.000000 4.099585 0.000000 4.741270 2.291387 0.000000 5.415310 2.227707 2.289252 0.000000 2.813923 2.398250 3.751108 4.519772 0.000000 1.848837 2.858427 4.316171 4.619666 1.505101 0.000000 3.802387 1.398325 2.743253 3.532585 1.395517 2.537763 0.000000 3.423831 3.664218 4.729323 5.811607 1.401503 2.525186 2.389657 0.000000 4.963213 2.412078 3.050538 4.207422 2.438488 3.824887 1.392414 2.778793 0.000000 4.671234 4.165080 4.923614 6.256000 2.433842 3.809839 2.768385 1.388631 2.410084 0.000000 1.837325 3.670606 3.440783 4.416476 3.297812 2.841876 3.658331 4.132890 4.682962 5.060674 0.000000 5.319863 3.678035 4.202950 5.573058 2.815630 4.320515 2.402248 2.410632 1.388824 1.396750 5.294348 0.000000 2.830351 3.677183 3.428196 3.685337 4.138293 3.461355 4.207115 5.253158 5.331412 6.192708 1.526933 6.224977 0.000000 4.605115 1.378808 1.208278 1.355851 3.443872 3.829572 2.386343 4.639672 3.024739 5.007891 3.602868 4.342113 3.337314 0.000000 6.292016 3.607194 2.848032 1.453958 5.783879 5.811960 4.819243 7.046398 5.379983 7.453446 4.995393 6.718511 4.023119 2.451304 0.000000 2.437659 2.421187 4.076930 3.868732 2.155497 1.088385 2.664953 3.418953 4.051202 4.580905 3.004610 4.833740 3.112154 3.350313 5.065200 0.000000 2.360008 3.726924 5.374759 5.535935 2.145366 1.091893 3.326807 2.743896 4.511344 4.090109 3.771227 4.814955 4.383933 4.825759 6.773470 1.761296 0.000000 3.285297 4.535207 5.618513 6.647057 2.142336 2.706149 3.370775 1.084598 3.863287 2.148020 4.388341 3.395013 5.597745 5.521884 7.863216 3.743717 2.591743 0.000000 5.801521 2.627760 2.872506 3.924652 3.407133 4.678137 2.140984 3.860893 1.082364 3.400365 5.271350 2.158755 5.713592 2.888565 4.978564 4.717157 5.422218 4.945303 0.000000 2.359283 4.696728 4.128202 5.321974 4.157326 3.757264 4.575486 4.757472 5.456228 5.606699 1.092472 5.915780 2.169039 4.505402 5.718409 4.039854 4.584758 4.887125 6.042200 0.000000 2.419322 3.095569 2.616311 4.030215 2.806726 2.880492 2.903853 3.597597 3.742950 4.303206 1.091915 4.363113 2.175697 2.973953 4.697270 3.115619 3.906593 4.075365 4.294400 1.757275 0.000000 5.369517 5.248698 5.914046 7.331940 3.411515 4.670797 3.852184 2.146214 3.393380 1.083814 5.877313 2.155702 7.111881 6.070509 8.508772 5.528255 4.803722 2.473438 4.301023 6.299829 5.159954 0.000000 6.353147 4.552769 4.819917 6.271726 3.899334 5.404184 3.385013 3.395202 2.144403 2.158140 6.231264 1.083716 7.159597 5.073092 7.335040 5.898262 5.879893 4.294070 2.488757 6.782687 5.246692 2.489899 0.000000 3.789472 3.979119 3.102786 3.502598 4.793794 4.366601 4.598797 5.888258 5.540810 6.654912 2.161346 6.501606 1.094398 3.251889 3.479446 3.997944 5.356415 6.345099 5.748101 2.532102 2.483952 7.583006 7.339613 0.000000 3.046341 2.951562 3.237692 2.930085 3.794205 3.075470 3.735242 5.074430 4.953404 6.031528 2.177185 5.980130 1.092625 2.769861 3.508261 2.429063 3.981379 5.506314 5.288718 3.081765 2.560444 7.021903 6.940976 1.765123 0.000000 3.055818 4.620623 4.509250 4.543110 4.909882 3.972347 5.156221 5.977254 6.343745 7.028506 2.173824 7.186982 1.092189 4.362210 4.764680 3.612828 4.726187 6.165391 6.771341 2.501080 3.083279 7.903335 8.151087 1.778166 1.765765 0.000000 5.493862 2.305078 3.145974 1.007758 4.567183 4.495289 3.701966 5.912802 4.518680 6.466021 4.784902 5.874261 3.990740 2.024856 2.141655 3.600720 5.278538 6.693164 4.324805 5.771974 4.525288 7.549084 6.629561 4.026677 3.041286 4.720558 0.000000 6.009733 4.067102 3.270221 2.121648 6.010290 5.805531 5.249845 7.298859 5.982406 7.853187 4.643124 7.271385 3.449397 2.968764 1.095219 5.044143 6.765034 8.010430 5.730460 5.270936 4.565698 8.899694 7.967604 2.823719 3.075045 4.021546 2.654240 0.000000 7.226471 4.302776 3.815397 2.087432 6.602902 6.614415 5.587134 7.885874 6.092876 8.265276 6.024375 7.464203 4.980093 3.298654 1.090849 5.782663 7.510986 8.722340 5.590009 6.773613 5.749952 9.329139 8.033758 4.478214 4.370202 5.632010 2.420519 1.781994 0.000000 6.612539 3.922614 2.537781 2.078516 5.992753 6.229037 4.935038 7.137076 5.260182 7.378635 5.151717 6.537252 4.384932 2.593831 1.089223 5.627695 7.250337 8.006182 4.747912 5.757745 4.693902 8.391890 7.037233 3.673490 4.073585 5.218906 2.975015 1.772773 1.774991 0.000000 C11H15NO2S 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 0 210.18819999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;4;2;3;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.062,2.6732,-.0188;.639,-.9485,-.9114;1.5786,-1.0796,1.1743;2.8581,-.9961,-.7221;-1.5566,-.0352,-.6006;-1.1364,1.2703,-1.2207;-.6596,-1.0874,-.4118;-2.8756,-.2271,-.1673;-1.0427,-2.2858,.1846;-3.2767,-1.4152,.4291;.2932,2.1108,1.0871;-2.3548,-2.4488,.6098;1.6925,2.2796,.4997;1.6944,-1.016,-.0267;4.1409,-.865,-.0503;-.1788,1.1783,-1.7299;-1.8746,1.5973,-1.9558;-3.5837,.5851,-.291;-.3079,-3.0693,.3177;.177,2.717,1.9885;.1052,1.0734,1.371;-4.3029,-1.5373,.7559;-2.6572,-3.3777,1.079;2.4412,1.9007,1.2022;1.8021,1.7218,-.4334;1.9066,3.3296,.2889;2.7964,-.8497,-1.7172;4.4059,.1834,.1231;4.9167,-1.3359,-.6556;4.0859,-1.3713,.9126; 0.6515348 0.4739908 0.3124463 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= 728 RedAO= T EigKep= 1.07D-06 NBF= 728 NBsUse= 727 1.00D-06 EigRej= 7.27D-07 NBFU= 727 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= 817 817 817 817 817 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1031.85801848324 -1031.90374868976 -0.045730206513 -1031.90366871600 0.000079973754 -1031.90399917077 -0.000330454766 -1031.90402702210 -0.000027851335 -1031.90403353014 -0.000006508033 -1031.90403384926 -0.000000319126 -1031.90403388237 -0.000000033103 -1031.90403388562 -0.000000003250 -1031.90403388617 -0.000000000552 -1031.90403388623 -0.000000000058 -1031.90403389 11 1.028393844789e+03 -4.704112208261e+03 1.503727103838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323268369 LenY= 11322598427 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. PT5154S 2024-09-24T19:18:09.000 -88.83307 -19.17942 -19.10701 -14.35513 -10.32908 -10.24099 -10.21534 -10.20211 -10.19177 -10.18962 -10.18076 -10.18023 -10.17924 -10.17748 -10.16204 -7.91799 -5.88173 -5.87839 -5.87221 -1.12138 -1.03353 -0.94584 -0.86818 -0.81034 -0.77442 -0.76396 -0.72862 -0.71495 -0.66113 -0.64223 -0.61335 -0.59718 -0.57512 -0.56246 -0.50860 -0.50237 -0.49660 -0.47532 -0.46478 -0.45833 -0.44682 -0.43723 -0.43007 -0.42924 -0.42348 -0.41076 -0.40459 -0.39206 -0.37958 -0.37234 -0.36410 -0.35877 -0.34273 -0.32658 -0.30654 -0.29645 -0.27924 -0.25903 -0.25043 -0.22082 -0.02838 -0.01805 -0.01068 0.00743 0.00850 0.01497 0.01672 0.02728 0.02824 0.03018 0.03520 0.04398 0.04888 0.05391 0.05559 0.06069 0.06490 0.06838 0.07805 0.07922 0.08155 0.08781 0.09384 0.09502 0.10175 0.10685 0.10918 0.11348 0.11680 0.12000 0.12403 0.12805 0.12972 0.14019 0.14310 0.14866 0.15167 0.15441 0.15804 0.16209 0.16651 0.17039 0.17383 0.17575 0.17745 0.18258 0.18888 0.19024 0.19200 0.19448 0.19865 0.20138 0.20482 0.20896 0.21024 0.21306 0.21625 0.21864 0.22508 0.22592 0.23210 0.23711 0.23801 0.24354 0.24517 0.25179 0.25628 0.25916 0.26575 0.26818 0.27375 0.27741 0.28115 0.28554 0.28971 0.29578 0.30350 0.30520 0.30854 0.31648 0.32151 0.32324 0.32783 0.33023 0.33442 0.34053 0.34257 0.34925 0.35276 0.35741 0.36003 0.36692 0.37096 0.37542 0.37899 0.38475 0.39272 0.40102 0.41218 0.41422 0.42544 0.43005 0.43527 0.43968 0.44273 0.44498 0.45435 0.45960 0.47328 0.47608 0.48182 0.48958 0.49081 0.49454 0.50009 0.50450 0.51249 0.51819 0.52537 0.52792 0.53651 0.53918 0.54620 0.54961 0.55782 0.55935 0.56413 0.56917 0.57108 0.57556 0.58108 0.58418 0.59238 0.59428 0.59991 0.60547 0.60981 0.61630 0.62280 0.62413 0.62671 0.62898 0.63463 0.64285 0.65183 0.66107 0.66404 0.67152 0.67641 0.68632 0.68673 0.69150 0.69911 0.70404 0.71294 0.71992 0.72288 0.72578 0.73764 0.73916 0.74299 0.74807 0.75374 0.76334 0.76452 0.77513 0.78309 0.79279 0.79567 0.80088 0.80331 0.81890 0.82255 0.83154 0.84863 0.85084 0.85954 0.86822 0.87641 0.88136 0.88330 0.89338 0.90733 0.92145 0.92627 0.93207 0.94689 0.95389 0.95822 0.96461 0.97413 0.98246 0.99587 1.00423 1.01153 1.01630 1.02175 1.03885 1.04579 1.05272 1.05493 1.06801 1.07287 1.08417 1.08744 1.08910 1.09672 1.10269 1.10672 1.10918 1.11989 1.12761 1.12989 1.13317 1.14602 1.14780 1.15257 1.16343 1.16814 1.18018 1.18659 1.19029 1.19653 1.19888 1.20290 1.21172 1.21233 1.21722 1.22417 1.22829 1.23101 1.23809 1.24477 1.24794 1.25759 1.26530 1.27399 1.27553 1.28528 1.28950 1.30024 1.31651 1.31900 1.32116 1.33844 1.33977 1.34553 1.34932 1.35639 1.35801 1.36372 1.37061 1.37585 1.38952 1.39710 1.39870 1.40247 1.41278 1.41712 1.42250 1.42853 1.43807 1.44397 1.45779 1.46004 1.46754 1.47277 1.48030 1.48970 1.49542 1.49808 1.50505 1.51077 1.52363 1.53601 1.54510 1.54637 1.55497 1.57321 1.57952 1.59333 1.59543 1.62128 1.62535 1.63685 1.64238 1.65664 1.66643 1.67430 1.69536 1.71131 1.72526 1.73374 1.73769 1.76307 1.77130 1.79305 1.80668 1.83171 1.83598 1.83784 1.85247 1.87354 1.87937 1.88762 1.89095 1.90566 1.92163 1.92375 1.94510 1.94920 1.95609 1.96157 1.97443 1.98166 1.98669 2.00679 2.01833 2.03271 2.04012 2.04820 2.05771 2.06752 2.08030 2.08486 2.10495 2.12858 2.14854 2.15691 2.16567 2.17595 2.20110 2.20827 2.23775 2.24436 2.24984 2.26408 2.27902 2.29540 2.32867 2.34146 2.34473 2.38534 2.39016 2.39869 2.41442 2.43778 2.43920 2.45450 2.47233 2.47780 2.49648 2.50146 2.52616 2.53312 2.55203 2.56925 2.62570 2.63241 2.64735 2.66910 2.69622 2.72489 2.73297 2.75085 2.76243 2.77948 2.79235 2.80473 2.80995 2.81639 2.83165 2.83496 2.85643 2.86671 2.87466 2.88095 2.89225 2.89722 2.89876 2.91853 2.92617 2.92990 2.94491 2.95713 2.96223 2.97310 3.00461 3.01324 3.02975 3.03370 3.04661 3.05784 3.06300 3.08240 3.09291 3.10360 3.10727 3.11910 3.13351 3.14631 3.16771 3.17129 3.18262 3.18508 3.20649 3.21586 3.22647 3.24170 3.24991 3.25626 3.26321 3.28103 3.28571 3.29071 3.29638 3.31253 3.31934 3.32497 3.32646 3.33826 3.35081 3.35887 3.37216 3.38821 3.40617 3.41876 3.41976 3.43395 3.43731 3.45248 3.45974 3.47392 3.48075 3.49362 3.51968 3.54194 3.55101 3.56035 3.56525 3.57246 3.58518 3.60123 3.61997 3.64758 3.65134 3.66651 3.67558 3.69379 3.70669 3.71275 3.71561 3.73605 3.74022 3.78523 3.79200 3.80495 3.81782 3.82788 3.83211 3.85483 3.88256 3.89173 3.90098 3.93042 3.93876 3.98325 3.99327 4.00069 4.04335 4.08117 4.09179 4.09772 4.11220 4.11803 4.15133 4.16022 4.17877 4.18975 4.22037 4.23166 4.24168 4.25359 4.26373 4.27996 4.29832 4.30591 4.31273 4.31391 4.33729 4.34615 4.35472 4.36073 4.36450 4.38218 4.39992 4.41142 4.41326 4.42088 4.43051 4.45750 4.46944 4.47142 4.49473 4.49864 4.50982 4.53701 4.54450 4.54766 4.55077 4.57784 4.58656 4.61270 4.61822 4.63663 4.64956 4.67169 4.69074 4.69550 4.70311 4.71994 4.72616 4.72959 4.79797 4.80581 4.82591 4.86036 4.86542 4.89500 4.90923 4.92906 4.95223 4.99148 5.02513 5.06268 5.11842 5.14048 5.16972 5.20626 5.23519 5.28542 5.29991 5.35702 5.38058 5.43712 5.46060 5.48862 5.50177 5.53386 5.55692 5.59228 5.62194 5.63902 5.70018 5.71468 5.77553 5.77769 5.79301 5.80557 5.80958 5.81375 5.83741 5.84160 5.90787 5.94197 5.96107 6.01261 6.07869 6.09833 6.17505 6.26509 6.33057 6.43282 6.62329 6.65805 6.77879 6.99050 7.09435 7.11031 7.13962 7.16022 7.17463 7.18823 7.20303 7.22489 7.26925 7.28699 7.30684 7.31713 7.32017 7.33351 7.34361 7.35420 7.36705 7.39522 7.41913 7.42358 7.44019 7.45752 7.46715 7.50137 7.53419 7.58081 7.61572 7.64455 7.65388 7.68027 7.74895 7.77168 7.85198 7.86267 7.87037 7.89491 7.94612 7.95084 7.95958 7.97850 7.98657 8.02941 8.05639 8.06630 8.13696 8.20344 8.22121 8.23947 8.29924 8.31457 8.33808 8.36323 8.46681 8.49264 8.50793 8.76612 9.38960 10.35693 10.60515 10.79005 11.18875 11.30791 14.43585 14.45589 14.47569 14.47715 14.62296 14.71444 14.85809 14.99996 15.15656 15.19824 17.54972 17.93472 17.94638 24.04874 24.17423 24.34826 24.37829 24.44870 24.96253 24.99585 25.22775 25.37709 25.42427 25.79981 36.12187 50.25965 50.52240 189.45538 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 S O O N 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 -0.331626 -0.715865 -0.674773 -0.842371 1.497630 -0.296495 -0.211633 -0.404868 -0.122251 -0.572369 -0.365823 0.036777 -0.399524 1.087931 -0.082886 0.149963 0.162277 0.132073 0.135480 0.151660 0.234920 0.133168 0.133188 0.157848 0.174939 0.152850 0.226113 0.147495 0.139304 0.166868 -0.00000 2.2517 -1.1506 -1.8885 3.1560 -82.6448 -100.9890 -98.3870 2.2970 -4.9046 1.0141 11.3621 -6.9820 -4.3800 2.2970 -4.9046 1.0141 54.2024 -39.3306 -11.2183 12.4755 -16.6710 -10.6066 11.5839 8.0791 13.2838 15.8889 -2417.3069 -1925.5268 -407.1024 -59.0255 -56.7223 29.5786 4.3981 -17.4922 12.5862 -763.8972 -511.9311 -379.9181 -21.3906 -13.6464 -15.1070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Ethiofencarb CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1031.9040339 RMSD=8.938e-09 Dipole=0.947829,-0.3266491,-0.7325876 Quadrupole=7.7342891,-4.4148756,-3.3194135,3.5496802,-3.6613,0.2582473 PG=C01 [X(C11H15N1O2S1)] 0 -1.3971285826 2.5078853596 -0.0447568047 0 0.815643032 -0.8380967657 -0.8901216736 0 1.7476753982 -0.8137027161 1.2030037654 0 3.0168505311 -0.5632040142 -0.6856776092 0 -1.4911931145 -0.2485325486 -0.6028555292 0 -1.2587651483 1.0983384616 -1.2331297304 0 -0.4532801458 -1.1585456139 -0.39771952 0 -2.7720701903 -0.6249762309 -0.176410133 0 -0.6642271816 -2.39440158 0.2080683915 0 -3.0023316034 -1.8532098905 0.4291615508 0 0.0161704086 2.1569274201 1.07559031 0 -1.9423929668 -2.7412544437 0.6261801235 0 1.3810999341 2.5206588967 0.495769742 0 1.8626186061 -0.7446408271 0.0021900348 0 4.2618845198 -0.2423143139 -0.0067705721 0 -0.2939535835 1.1410667788 -1.7350206144 0 -2.0305641669 1.3088476606 -1.9762599332 0 -3.5889495759 0.0753479445 -0.3128167681 0 0.1748944728 -3.0623543591 0.353759982 0 -0.1934784802 2.7479645239 1.9701387091 0 -0.0224548159 1.1057550978 1.3685453865 0 -4.0026766379 -2.1192742793 0.7503676698 0 -2.1113020193 -3.6998448308 1.1026396356 0 2.1710546831 2.2600595798 1.2069416234 0 1.5774935594 1.9762405151 -0.430980896 0 1.4431113172 3.5887089473 0.2759945967 0 2.9425498178 -0.4361095866 -1.6826242442 0 4.3714823953 0.8348857419 0.1579491441 0 5.102262019 -0.6016129924 -0.6022714318 0 4.2728602873 -0.7426549914 0.9606721348