Gaussian 16 GINC-CIBELES2-321 VALENTIN Optimization Oxamyl/ CONF2 octanol EM64L-G16RevC.01 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 58 58 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C7H13N3O3S)] C1[X(C7H13N3O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 206.1581999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6349,1.8763,-.9433;-2.0188,.4329,1.8318;1.614,.4209,-.3924;3.7779,.4051,-.6999;-2.378,-1.1158,.2024;.5552,-.189,.247;2.8952,-1.0862,.7766;-1.7301,-.0963,.7696;-3.4869,-1.7531,.8824;-2.0289,-1.6976,-1.0769;-.5278,.4361,.0276;-2.3997,2.262,-.8698;2.8478,-.0965,-.111;4.1276,-1.7213,1.1767;-3.7054,-1.2554,1.8215;-3.249,-2.798,1.0887;-4.3786,-1.722,.2551;-1.5877,-2.6871,-.9484;-1.3298,-1.082,-1.6345;-2.9291,-1.8007,-1.6824;-2.5301,3.1326,-1.5092;-2.7154,2.525,.1354;-3.0121,1.4558,-1.2676;2.0359,-1.4002,1.1998;4.3355,-1.5369,2.2308;4.9592,-1.3387,.5931;4.0682,-2.7977,1.0202; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5510075/Gau-3184884.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5510075/" chk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF2/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Oxamyl/ CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7402 1.8079 1.2214 1.3791 1.3672 1.2097 1.3346 1.4485 1.448 1.2695 1.3303 1.443 1.008 1.5098 1.0852 1.0913 1.0907 1.091 1.0857 1.0898 1.088 1.086 1.0878 1.0901 1.0856 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 102.3567 115.4727 120.5492 124.4269 114.994 110.9202 122.8794 118.7793 118.3358 125.8637 117.5732 116.5615 111.0146 110.0686 110.0788 108.6312 108.6616 108.3216 110.9685 112.4089 109.2511 108.3197 108.2825 107.468 123.81 121.1323 114.8803 105.3005 111.9064 112.1187 108.3839 108.1021 110.746 115.8942 116.811 127.2944 110.8835 110.4878 110.3935 108.3059 108.4566 108.2309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 6 179.8734 -5.2186 -177.1066 65.3494 -59.7897 173.6985 177.7589 -2.448 -3.7683 175.7582 178.3232 -2.1504 3.0241 -117.2877 123.3806 -178.8793 60.809 -58.5227 108.4797 -12.9956 -132.2003 -69.533 168.9916 49.787 -0.472 -175.6682 -179.5773 0.1887 -0.4454 179.3207 115.0795 -5.0153 -124.699 -64.0561 175.8491 56.1654 -80.3487 94.9885 100.0842 -84.5785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 408 A 394 A 622 408 1059.0526935515 27 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= 394 RedAO= T EigKep= 6.49D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 42 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00046 0.00089 0.00280 0.00405 0.00535 0.00801 0.01334 0.01631 0.01876 0.02320 0.02666 0.03294 0.03841 0.04489 0.05350 0.07352 0.07560 0.07630 0.07702 0.07834 0.07980 0.09563 0.10371 0.14169 0.15475 0.15868 0.15919 0.16019 0.16026 0.16039 0.16071 0.16202 0.16222 0.16254 0.16435 0.17995 0.19940 0.21348 0.24507 0.24937 0.25111 0.25304 0.25492 0.26099 0.26615 0.29027 0.30302 0.30741 0.32751 0.34534 0.34661 0.34736 0.34797 0.34855 0.34994 0.35124 0.35244 0.35295 0.35451 0.35656 0.35981 0.37194 0.38315 0.38725 0.39377 0.40793 0.45610 0.46465 0.54293 0.60222 0.61999 0.81116 0.93479 0.98308 -2.20353061e-10 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 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 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 3.32658 3.46337 2.33147 2.68872 2.61842 2.30685 2.53310 2.76337 2.76336 2.41687 2.52230 2.75503 1.90889 2.87521 2.05482 2.06335 2.06837 2.06559 2.05413 2.06634 2.06164 2.05807 2.05966 2.06504 2.06409 2.05828 1.76898 2.00275 2.08971 2.17281 2.01657 1.93267 2.11316 2.06526 2.10419 2.18874 2.05112 2.04332 1.92075 1.90182 1.92324 1.90920 1.90744 1.90120 1.91708 1.94569 1.90718 1.89650 1.89952 1.89723 2.18348 2.09629 2.00039 1.83138 1.93877 1.93768 1.90823 1.90332 1.94089 2.02941 2.04394 2.20983 1.93772 1.93435 1.88709 1.89874 1.90285 1.90257 3.07289 -0.15687 -3.13140 1.09169 -1.07766 3.10368 3.11939 -0.02186 -0.00186 -3.14131 3.03817 -0.10129 -0.32893 -2.42231 1.77579 2.90542 0.81203 -1.27305 2.09058 -0.01254 -2.11001 -1.14875 3.03131 0.93385 -0.00298 -3.06069 -3.12317 0.01881 -0.01799 3.12398 1.08249 -1.02981 -3.11408 -2.02187 2.14902 0.06474 -1.41349 1.64878 1.72614 -1.49477 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00003 -0.00004 0.00005 0.00004 -0.00004 -0.00004 -0.00047 -0.00047 -0.00046 -0.00039 -0.00039 -0.00039 0.00014 0.00015 0.00014 0.00006 0.00006 0.00006 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00007 0.00006 0.00006 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00011 -0.00013 -0.00006 -0.00004 -0.00006 0.00003 0.00005 0.00003 0.00004 0.00004 0.00004 -0.00006 -0.00006 -0.00006 0.00001 0.00003 -0.00004 -0.00005 0.00004 0.00003 -0.00004 -0.00004 -0.00005 -0.00013 -0.00013 -0.00014 0.00011 0.00009 0.00013 0.00011 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -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 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00015 -0.00017 -0.00052 -0.00051 -0.00052 -0.00036 -0.00034 -0.00035 0.00018 0.00018 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00004 -0.00007 0.00007 0.00004 -0.00002 -0.00002 -0.00002 -0.00013 -0.00013 -0.00014 0.00008 0.00007 0.00010 0.00008 3.32658 3.46336 2.33147 2.68873 2.61841 2.30685 2.53310 2.76337 2.76336 2.41686 2.52230 2.75502 1.90889 2.87520 2.05482 2.06334 2.06837 2.06559 2.05413 2.06634 2.06164 2.05806 2.05966 2.06504 2.06409 2.05828 1.76898 2.00275 2.08968 2.17280 2.01660 1.93267 2.11316 2.06526 2.10419 2.18873 2.05113 2.04332 1.92075 1.90180 1.92326 1.90920 1.90744 1.90120 1.91708 1.94569 1.90718 1.89650 1.89952 1.89723 2.18348 2.09629 2.00039 1.83138 1.93877 1.93768 1.90823 1.90332 1.94089 2.02941 2.04394 2.20983 1.93771 1.93436 1.88710 1.89874 1.90285 1.90257 3.07288 -0.15690 -3.13138 1.09170 -1.07764 3.10366 3.11940 -0.02187 -0.00183 -3.14130 3.03802 -0.10146 -0.32945 -2.42282 1.77527 2.90506 0.81169 -1.27341 2.09076 -0.01236 -2.10983 -1.14875 3.03132 0.93385 -0.00298 -3.06067 -3.12321 0.01874 -0.01793 3.12402 1.08248 -1.02982 -3.11410 -2.02200 2.14889 0.06461 -1.41341 1.64885 1.72624 -1.49469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000674 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.923784e-10 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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7604 1.8327 1.2338 1.4228 1.3856 1.2207 1.3405 1.4623 1.4623 1.279 1.3347 1.4579 1.0101 1.5215 1.0874 1.0919 1.0945 1.0931 1.087 1.0935 1.091 1.0891 1.0899 1.0928 1.0923 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 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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.355 114.7489 119.7316 124.4928 115.5412 110.7339 121.0749 118.3308 120.561 125.4058 117.5208 117.0734 110.0511 108.9661 110.1936 109.3894 109.2885 108.9307 109.8405 111.4798 109.2731 108.6614 108.8343 108.7032 125.1042 120.1087 114.6137 104.9301 111.0832 111.0208 109.3333 109.0525 111.2049 116.2769 117.1091 126.6141 111.0232 110.8302 108.1225 108.7899 109.0254 109.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 176.0636 -8.988 -179.4159 62.5491 -61.7451 177.8278 178.7278 -1.2525 -0.1064 -179.9839 174.0743 -5.8033 -18.8461 -138.7883 101.7451 166.4682 46.526 -72.9407 119.7815 -0.7186 -120.8945 -65.8184 173.6815 53.5057 -0.1707 -175.3646 -178.9444 1.0776 -1.031 178.991 62.0224 -59.0035 -178.4234 -115.8446 123.1295 3.7096 -80.9871 94.4683 98.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0236338906 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6349,1.8763,-.9433;-2.0188,.4329,1.8318;1.614,.4209,-.3924;3.7779,.4051,-.6999;-2.378,-1.1158,.2024;.5552,-.189,.247;2.8952,-1.0862,.7766;-1.7301,-.0963,.7696;-3.4869,-1.7532,.8824;-2.0289,-1.6976,-1.0769;-.5278,.4361,.0276;-2.3997,2.262,-.8698;2.8478,-.0965,-.111;4.1276,-1.7213,1.1767;-3.7054,-1.2554,1.8215;-3.249,-2.798,1.0887;-4.3786,-1.722,.2552;-1.5877,-2.6871,-.9484;-1.3298,-1.082,-1.6345;-2.9291,-1.8007,-1.6824;-2.5301,3.1326,-1.5092;-2.7154,2.525,.1355;-3.0121,1.4558,-1.2676;2.0359,-1.4002,1.1997;4.3355,-1.5368,2.2308;4.9592,-1.3387,.5931;4.0682,-2.7977,1.0202; 0.000000 3.420516 0.000000 2.734808 4.259651 0.000000 4.657938 6.325489 2.185668 0.000000 3.647454 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0.000000 2.846215 1.233760 3.632090 5.801313 1.340461 2.360424 4.785024 0.000000 4.953033 2.792997 5.788665 7.863677 1.462311 4.442604 6.516018 2.424754 0.000000 3.829954 3.631611 4.379301 6.308402 1.462306 3.352691 5.360118 2.480981 2.473991 0.000000 1.760351 2.360480 2.224536 4.438163 2.443002 1.278951 3.864587 1.521494 3.807343 2.867872 0.000000 1.832734 3.316799 4.514280 6.581449 3.468704 4.029316 6.556265 2.934127 4.381825 3.826605 2.779958 0.000000 4.176586 5.345041 1.385606 1.220734 5.395730 2.365367 1.334741 4.722764 6.727684 5.319472 3.471673 5.897351 0.000000 6.427213 6.670139 3.681189 2.828201 6.663153 4.044020 1.457897 6.171876 7.751842 6.635760 5.319413 8.011435 2.432241 0.000000 5.253824 2.401861 6.013756 8.075961 2.100248 4.622996 6.617500 2.529295 1.087362 3.388808 4.035305 4.703763 6.909178 7.816490 0.000000 5.744185 3.699272 6.229839 8.172679 2.090073 4.882474 6.657225 3.223307 1.091876 2.631238 4.469421 5.322722 7.019168 7.777616 1.778443 0.000000 5.164510 3.341466 6.443747 8.579604 2.107452 5.179846 7.415692 3.028461 1.094533 2.846900 4.348128 4.222104 7.496187 8.702127 1.779503 1.779222 0.000000 4.745334 4.275575 4.755299 6.473986 2.101933 3.720072 5.277110 3.182250 2.785108 1.093063 3.575040 4.903365 5.457243 6.403161 3.678764 2.502811 3.332537 0.000000 3.137655 3.851446 3.557833 5.429336 2.117542 2.794417 4.788474 2.621137 3.408979 1.086997 2.381721 3.535044 4.541136 6.100749 4.206472 3.669058 3.774472 1.771075 0.000000 4.246836 4.229211 5.259475 7.196557 2.095124 4.323909 6.408344 3.182054 2.684591 1.093459 3.651405 3.838095 6.275373 7.689798 3.720566 2.851652 2.627678 1.778244 1.771862 0.000000 2.362081 4.337559 5.156824 7.067707 4.525758 4.902174 7.334896 4.019016 5.394252 4.744981 3.712413 1.090974 6.535270 8.773837 5.729094 6.329411 5.118442 5.828733 4.368302 4.626431 0.000000 2.445613 2.739998 4.909123 7.023878 3.486114 4.251348 6.790787 2.773646 4.162371 4.225638 3.000812 1.089081 6.256623 8.235463 4.245867 5.202427 4.010830 5.262463 4.131890 4.303320 1.778492 0.000000 2.445386 3.511919 4.847562 6.947616 2.976976 4.213434 6.753736 2.891484 3.805213 3.106008 2.992941 1.089926 6.197382 8.202726 4.339725 4.660677 3.515115 4.198362 2.968312 2.895434 1.776084 1.797980 0.000000 4.799468 4.581701 2.469697 3.155250 4.552890 2.144457 1.010143 4.050721 5.632621 4.712450 3.391319 6.165923 2.020298 2.154864 5.688483 5.748087 6.579365 4.592317 4.306704 5.793460 7.043843 6.307966 6.293650 0.000000 6.784623 7.082027 4.058174 2.893307 7.373544 4.577609 2.112509 6.722316 8.470072 7.464121 5.811723 8.427501 2.774724 1.092774 8.443222 8.583590 9.413062 7.325123 6.895645 8.518200 9.135413 8.594768 8.743528 2.856034 0.000000 6.819410 7.416536 4.052646 2.842167 7.152485 4.583069 2.109749 6.781216 8.293736 6.907363 5.835785 8.447141 2.752183 1.092270 8.479108 8.257524 9.205834 6.615626 6.295670 7.913207 9.157594 8.792765 8.573666 2.887668 1.776549 0.000000 7.013072 6.755422 4.392921 3.876559 6.701519 4.437327 2.073562 6.314451 7.632756 6.746004 5.701039 8.466310 3.304952 1.089195 7.638835 7.547152 8.644396 6.381324 6.371104 7.821192 9.311420 8.610946 8.586543 2.317027 1.776657 1.776066 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8519,2.0872,.0771;1.968,-.5529,-1.8274;-1.6357,.8088,.1161;-3.8105,1.1215,.399;2.2093,-1.3028,.3208;-.6362,-.1579,-.1854;-3.0976,-.9695,-.1793;1.6472,-.551,-.636;3.2954,-2.22,-.022;1.8996,-1.1969,1.746;.5227,.3823,-.2123;2.6829,2.1187,.0036;-2.9325,.3207,.1199;-4.4263,-1.5678,-.2232;3.2955,-2.4145,-1.0918;3.1508,-3.1585,.5171;4.2591,-1.7892,.2673;1.5073,-2.1492,2.1122;1.1628,-.4208,1.9367;2.813,-.9562,2.2969;2.9537,3.1593,.1882;3.0406,1.8223,-.9814;3.1163,1.4944,.7848;-2.2799,-1.5172,-.4071;-5.0436,-1.0959,-.9916;-4.9289,-1.4688,.7416;-4.3141,-2.6255,-.4579; 0.9177375 0.3425255 0.2828799 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 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= 394 RedAO= T EigKep= 6.50D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 2.54301134e+00 -2.21636452e+00 1.32722507e+00 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005344809 0.007334446 -0.006091248 -0.005269122 0.007888362 0.016364726 0.005523396 0.011716483 -0.010627622 0.015447975 0.007593383 -0.009216216 -0.001667704 -0.001310284 -0.000235258 -0.005941474 -0.015293889 0.011185066 -0.001908609 -0.003540296 0.002959761 0.004824011 -0.003327436 -0.009155745 -0.006660448 -0.002837436 0.004469955 0.002253170 -0.002626730 -0.008670645 -0.007913672 0.002332008 0.000443676 -0.007618085 0.001582425 -0.000243822 -0.000819081 -0.005624453 0.005361473 0.007010453 -0.003992719 0.002682808 0.001038315 0.001718797 0.001061160 0.001162354 -0.001976195 -0.000148879 -0.001330609 0.000399400 -0.001655370 0.000884771 -0.002036786 0.001318801 0.001299982 0.001502959 0.000647388 -0.002299885 -0.000183331 -0.000657834 0.000550756 0.001950727 -0.001747597 0.000081713 -0.000434107 0.002771955 -0.000282773 -0.001979701 -0.000362867 -0.003303522 0.000953069 -0.000366757 -0.000071713 0.000875222 0.002272020 0.000471725 0.001705458 -0.001849907 -0.000806733 -0.002389375 -0.000509022 0.016364726 0.005193870 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1062.92708771435 -1062.92708830598 -0.000000591634 -1062.92708831191 -0.000000005928 -1062.92708831205 -0.000000000141 -1062.92708831230 -0.000000000250 -1062.92708831232 -0.000000000018 -1062.92708831228 0.000000000031 -1062.92708831 7 1.059725829534e+03 -4.600376223999e+03 1.428084454687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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) PT93715.100S 2023-10-16T14:01:10.000 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 S O O O N N N C C C C C C C H H H H H H H H H H H H H 0.036964 -0.418596 0.077219 -0.497812 0.011598 -0.161724 -0.357663 0.000710 -0.279691 -0.372264 -0.140371 -0.632013 0.357891 -0.245263 0.186148 0.173764 0.175017 0.187408 0.205617 0.174728 0.215129 0.228454 0.216169 0.342132 0.171433 0.175941 0.169077 -0.00000 -88.88102 -19.20448 -19.11283 -19.10966 -14.38675 -14.36997 -14.34908 -10.33168 -10.30184 -10.26716 -10.20737 -10.20252 -10.20134 -10.20067 -7.96661 -5.93044 -5.92632 -5.92093 -1.14179 -1.06529 -1.04962 -0.96007 -0.94187 -0.91245 -0.80827 -0.73996 -0.72694 -0.71495 -0.68434 -0.64720 -0.59680 -0.57043 -0.54245 -0.52990 -0.49829 -0.49627 -0.48729 -0.47650 -0.45804 -0.44653 -0.44322 -0.43529 -0.42878 -0.41546 -0.41231 -0.40878 -0.40017 -0.39969 -0.39296 -0.38564 -0.35808 -0.32605 -0.31502 -0.30545 -0.28185 -0.27532 -0.26703 -0.25303 -0.03995 -0.02495 -0.00060 0.00447 0.01981 0.02273 0.02784 0.03338 0.03499 0.04211 0.04756 0.05031 0.05311 0.05627 0.06060 0.06101 0.06865 0.07468 0.07725 0.08060 0.08284 0.08623 0.09597 0.09984 0.10640 0.11594 0.11721 0.11817 0.12516 0.12732 0.13468 0.14259 0.14411 0.15038 0.15668 0.16347 0.16425 0.16763 0.17729 0.18280 0.18640 0.18812 0.19031 0.19257 0.19658 0.20305 0.21202 0.21515 0.21730 0.21992 0.22991 0.23516 0.23722 0.24766 0.24990 0.25134 0.25887 0.26290 0.26712 0.27300 0.27854 0.28343 0.29231 0.29255 0.29984 0.31095 0.31410 0.31716 0.32064 0.32804 0.33140 0.33588 0.34397 0.34813 0.35507 0.36502 0.37286 0.38465 0.39347 0.40224 0.40519 0.41807 0.43159 0.43198 0.44199 0.44288 0.45654 0.46349 0.47102 0.47776 0.48760 0.49857 0.51166 0.52290 0.53234 0.53742 0.55780 0.56326 0.56461 0.57553 0.58703 0.59928 0.60838 0.61811 0.63700 0.64128 0.64498 0.65286 0.65704 0.66380 0.67241 0.69176 0.70360 0.70862 0.72411 0.72775 0.73851 0.74220 0.75600 0.76850 0.77307 0.78897 0.79817 0.80872 0.82679 0.83437 0.84215 0.85450 0.87273 0.87988 0.89158 0.90023 0.91656 0.92752 0.94550 0.95330 1.00944 1.02861 1.03909 1.04103 1.05054 1.06484 1.08868 1.09169 1.11894 1.12294 1.12572 1.13408 1.15657 1.17307 1.17525 1.18289 1.20014 1.21038 1.22696 1.25442 1.27347 1.29558 1.31250 1.32721 1.33005 1.34506 1.35616 1.38518 1.40016 1.40235 1.43067 1.43838 1.44515 1.45392 1.46683 1.48650 1.48944 1.49459 1.51964 1.53839 1.54376 1.55511 1.55778 1.56596 1.57202 1.57858 1.58815 1.60619 1.61880 1.64929 1.65783 1.66074 1.67607 1.69307 1.70004 1.72292 1.73077 1.74320 1.75529 1.76072 1.77639 1.79049 1.80619 1.81319 1.81998 1.83918 1.84969 1.87591 1.90678 1.91755 1.93100 1.94220 1.99243 2.01440 2.02413 2.02721 2.05322 2.05514 2.06630 2.07493 2.08601 2.11856 2.13599 2.14530 2.20046 2.21939 2.22531 2.24192 2.28867 2.29759 2.33512 2.39481 2.39799 2.42311 2.44388 2.45175 2.46284 2.47589 2.48706 2.50070 2.50625 2.51215 2.51600 2.52464 2.53994 2.54308 2.55881 2.58083 2.58543 2.59490 2.60572 2.60936 2.62921 2.65868 2.66421 2.71815 2.72275 2.73244 2.74214 2.76767 2.81781 2.83785 2.85283 2.87390 2.88194 2.88738 2.89191 2.89961 2.93044 2.95464 2.97551 2.99330 2.99867 3.00643 3.01843 3.08518 3.09374 3.13238 3.14328 3.21625 3.32017 3.33870 3.34996 3.37713 3.41718 3.44785 3.46976 3.51733 3.59950 3.61716 3.63590 3.71009 3.73660 3.73755 3.74881 3.76794 3.77754 3.80256 3.82232 3.83447 3.86319 3.88779 3.93552 3.95177 4.01822 4.06686 4.11537 4.35701 4.65150 4.83322 4.84516 4.90224 4.96236 4.97851 5.04379 5.09671 5.19368 5.22747 5.41356 5.66780 5.76125 5.89361 7.96860 17.30811 17.46762 17.49089 23.80577 23.85544 23.88201 23.91571 23.93023 23.93799 23.96190 35.51366 35.53285 35.60853 49.88305 50.00235 50.02606 189.14215 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 S O O O N N N C C C C C C C H H H H H H H H H H H H H 0.026405 -0.415716 0.031333 -0.492900 0.014672 -0.129609 -0.395470 -0.057305 -0.275153 -0.381293 -0.097567 -0.625358 0.377536 -0.250394 0.186909 0.171065 0.184161 0.185680 0.209004 0.179536 0.217700 0.230324 0.218705 0.356811 0.180583 0.178705 0.171635 -0.00000 2.72304727e+00 -2.29534240e+00 1.57923816e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9213 -5.8342 4.0140 9.9022 -85.1289 -82.3641 -97.0031 19.1381 16.2161 -4.6354 3.0365 5.8012 -8.8377 19.1381 16.2161 -4.6354 78.2062 -21.3121 23.9000 32.6884 -77.6784 2.5986 -11.2151 -3.3098 0.6636 -4.9036 -3552.9367 -1134.1028 -444.1076 272.9302 131.1281 57.9734 2.0570 42.1392 -17.7117 -706.2648 -682.8858 -276.1541 -25.5290 22.2947 0.3294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1062.9270883 3.296E-9 4.928E-6 -0.8167178,6.4943935,-5.6776757,-7.4974517,16.9114819,-3.6569613 C01 [X(C7H13N3O3S1)] -2.9318395 -2.4826418 -0.6468255 0.000002299 -0.000002158 -0.000006071 0.000003734 0.000007485 -0.000000801 0.000006776 -0.000003093 -0.000007111 0.000001078 -0.000009040 -0.000008497 -0.000000804 0.000001895 0.000006602 -0.000003971 -0.000002373 -0.000001088 0.000001247 -0.000003031 -0.000000028 0.000002112 0.000006010 0.000001868 -0.000001990 0.000008773 0.000008635 -0.000003351 0.000000399 0.000004641 0.000002758 -0.000001795 -0.000002684 0.000003985 0.000001569 -0.000003714 -0.000002855 -0.000005372 -0.000010379 -0.000001356 -0.000005696 -0.000004854 0.000001116 0.000010523 0.000008026 -0.000002854 0.000007417 0.000011635 -0.000000882 0.000007744 0.000009459 -0.000005839 -0.000000442 0.000008063 -0.000003604 -0.000003036 0.000002823 -0.000004417 -0.000000675 0.000007267 0.000003710 -0.000000805 -0.000006310 0.000004954 0.000004000 -0.000004056 0.000000402 0.000000526 -0.000000881 -0.000000193 -0.000001738 -0.000001594 0.000000738 -0.000005073 -0.000006909 -0.000002258 -0.000008658 -0.000003254 -0.000000535 -0.000003356 -0.000000787 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6665,1.9256,-.8699;-2.0623,.4032,1.8827;1.677,.5227,-.267;3.8746,.4947,-.5456;-2.3626,-1.1315,.2124;.5813,-.1425,.3506;2.9464,-1.1055,.7935;-1.7338,-.1094,.8096;-3.5397,-1.7271,.8434;-2.0327,-1.6439,-1.1169;-.5163,.4643,.1;-2.4852,2.15,-.9049;2.9169,-.0399,-.0097;4.2064,-1.7516,1.1404;-3.568,-1.4681,1.8991;-3.488,-2.8126,.7377;-4.4519,-1.3661,.358;-1.7373,-2.6939,-1.047;-1.2187,-1.0829,-1.5689;-2.9122,-1.5667,-1.7619;-2.6464,3.045,-1.5076;-2.879,2.3142,.0971;-2.9743,1.3036,-1.387;2.0751,-1.4364,1.1831;4.8628,-1.0657,1.6815;4.7239,-2.1002,.2439;3.9844,-2.6071,1.777; Gaussian 16 GINC-CIBELES2-321 VALENTIN Optimization Oxamyl/ CONF2 octanol EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6665,1.9256,-.8699;-2.0623,.4032,1.8827;1.677,.5227,-.267;3.8746,.4947,-.5456;-2.3626,-1.1315,.2124;.5813,-.1425,.3506;2.9464,-1.1055,.7935;-1.7338,-.1094,.8096;-3.5397,-1.7271,.8434;-2.0327,-1.6439,-1.1169;-.5163,.4643,.1;-2.4852,2.15,-.9049;2.9169,-.0399,-.0097;4.2064,-1.7516,1.1404;-3.568,-1.4681,1.8991;-3.488,-2.8126,.7377;-4.4519,-1.3661,.358;-1.7373,-2.6939,-1.047;-1.2187,-1.0829,-1.5689;-2.9122,-1.5667,-1.7619;-2.6464,3.045,-1.5076;-2.879,2.3142,.0971;-2.9743,1.3036,-1.387;2.0751,-1.4364,1.1831;4.8628,-1.0657,1.6815;4.7239,-2.1002,.2439;3.9844,-2.6071,1.7771; Optimization Oxamyl/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7604 1.8327 1.2338 1.4228 1.3856 1.2207 1.3405 1.4623 1.4623 1.279 1.3347 1.4579 1.0101 1.5215 1.0874 1.0919 1.0945 1.0931 1.087 1.0935 1.091 1.0891 1.0899 1.0928 1.0923 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 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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.355 114.7489 119.7316 124.4928 115.5412 110.7339 121.0749 118.3308 120.561 125.4058 117.5208 117.0734 110.0511 108.9661 110.1936 109.3894 109.2885 108.9307 109.8405 111.4798 109.2731 108.6614 108.8343 108.7032 125.1042 120.1087 114.6137 104.9301 111.0832 111.0208 109.3333 109.0525 111.2049 116.2769 117.1091 126.6141 111.0232 110.8302 108.1225 108.7899 109.0254 109.0091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 6 176.0636 -8.988 -179.4159 62.5491 -61.7451 177.8278 178.7278 -1.2525 -0.1064 -179.9839 174.0743 -5.8033 -18.8461 -138.7883 101.7451 166.4682 46.526 -72.9407 119.7815 -0.7186 -120.8945 -65.8184 173.6815 53.5057 -0.1707 -175.3646 -178.9444 1.0776 -1.031 178.991 62.0224 -59.0035 -178.4234 -115.8446 123.1295 3.7096 -80.9871 94.4683 98.9004 -85.6442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00044 0.00089 0.00302 0.00311 0.00553 0.00714 0.00893 0.01107 0.01979 0.02027 0.02263 0.03503 0.04723 0.05074 0.05897 0.05972 0.06013 0.06027 0.06055 0.06194 0.07178 0.07882 0.07930 0.10527 0.11587 0.12659 0.12946 0.13112 0.13171 0.13990 0.14821 0.16126 0.16570 0.16851 0.17112 0.17749 0.17868 0.18023 0.18648 0.18841 0.19736 0.20848 0.21398 0.22268 0.22488 0.23460 0.25884 0.26165 0.30273 0.32866 0.33001 0.33122 0.33230 0.33564 0.33631 0.33896 0.34167 0.34321 0.34677 0.34824 0.34873 0.35809 0.36048 0.36960 0.39318 0.41025 0.44516 0.45880 0.50565 0.51605 0.54638 0.69649 0.74560 0.79752 Angle between quadratic step and forces= 83.42 degrees. 1 2 0.00017190 0.00000004 0.00000004 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 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 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 3.32658 3.46337 2.33147 2.68872 2.61842 2.30685 2.53310 2.76337 2.76336 2.41687 2.52230 2.75503 1.90889 2.87521 2.05482 2.06335 2.06837 2.06559 2.05413 2.06634 2.06164 2.05807 2.05966 2.06504 2.06409 2.05828 1.76898 2.00275 2.08971 2.17281 2.01657 1.93267 2.11316 2.06526 2.10419 2.18874 2.05112 2.04332 1.92075 1.90182 1.92324 1.90920 1.90744 1.90120 1.91708 1.94569 1.90718 1.89650 1.89952 1.89723 2.18348 2.09629 2.00039 1.83138 1.93877 1.93768 1.90823 1.90332 1.94089 2.02941 2.04394 2.20983 1.93772 1.93435 1.88709 1.89874 1.90285 1.90257 3.07289 -0.15687 -3.13140 1.09169 -1.07766 3.10368 3.11939 -0.02186 -0.00186 -3.14131 3.03817 -0.10129 -0.32893 -2.42231 1.77579 2.90542 0.81203 -1.27305 2.09058 -0.01254 -2.11001 -1.14875 3.03131 0.93385 -0.00298 -3.06069 -3.12317 0.01881 -0.01799 3.12398 1.08249 -1.02981 -3.11408 -2.02187 2.14902 0.06474 -1.41349 1.64878 1.72614 -1.49477 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00005 0.00004 -0.00000 -0.00020 -0.00024 -0.00061 -0.00059 -0.00061 -0.00039 -0.00037 -0.00039 0.00023 0.00024 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00013 0.00014 0.00010 0.00005 0.00006 0.00004 -0.00019 -0.00018 -0.00019 0.00010 0.00009 0.00013 0.00013 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00005 0.00004 -0.00000 -0.00020 -0.00024 -0.00061 -0.00059 -0.00061 -0.00039 -0.00037 -0.00039 0.00023 0.00024 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00013 0.00014 0.00010 0.00005 0.00006 0.00004 -0.00019 -0.00018 -0.00019 0.00010 0.00009 0.00013 0.00013 3.32658 3.46336 2.33147 2.68875 2.61840 2.30685 2.53310 2.76337 2.76336 2.41687 2.52230 2.75502 1.90889 2.87521 2.05482 2.06334 2.06837 2.06559 2.05413 2.06634 2.06164 2.05806 2.05966 2.06504 2.06409 2.05828 1.76898 2.00274 2.08968 2.17280 2.01660 1.93266 2.11316 2.06527 2.10419 2.18873 2.05114 2.04332 1.92075 1.90180 1.92326 1.90920 1.90744 1.90121 1.91708 1.94569 1.90718 1.89650 1.89952 1.89723 2.18348 2.09630 2.00038 1.83138 1.93877 1.93768 1.90823 1.90332 1.94089 2.02942 2.04394 2.20982 1.93771 1.93436 1.88710 1.89874 1.90285 1.90257 3.07287 -0.15689 -3.13136 1.09172 -1.07762 3.10365 3.11937 -0.02191 -0.00182 -3.14131 3.03797 -0.10153 -0.32954 -2.42291 1.77518 2.90503 0.81166 -1.27344 2.09081 -0.01231 -2.10977 -1.14875 3.03132 0.93385 -0.00298 -3.06068 -3.12327 0.01868 -0.01786 3.12409 1.08255 -1.02975 -3.11403 -2.02206 2.14883 0.06455 -1.41339 1.64888 1.72627 -1.49464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000822 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.820569e-10 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 1 1 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1.7604 1.8327 1.2338 1.4228 1.3856 1.2207 1.3405 1.4623 1.4623 1.279 1.3347 1.4579 1.0101 1.5215 1.0874 1.0919 1.0945 1.0931 1.087 1.0935 1.091 1.0891 1.0899 1.0928 1.0923 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 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 11 6 8 8 9 3 13 13 14 2 2 5 5 5 5 15 15 16 5 5 5 18 18 19 1 1 6 1 1 1 21 21 22 3 3 4 7 7 7 25 25 26 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 9 10 10 11 14 24 24 5 11 11 15 16 17 16 17 17 18 19 20 19 20 20 6 8 8 21 22 23 22 23 23 4 7 7 25 26 27 26 27 27 101.355 114.7489 119.7316 124.4928 115.5412 110.7339 121.0749 118.3308 120.561 125.4058 117.5208 117.0734 110.0511 108.9661 110.1936 109.3894 109.2885 108.9307 109.8405 111.4798 109.2731 108.6614 108.8343 108.7032 125.1042 120.1087 114.6137 104.9301 111.0832 111.0208 109.3333 109.0525 111.2049 116.2769 117.1091 126.6141 111.0232 110.8302 108.1225 108.7899 109.0254 109.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 13 6 6 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 3 3 14 14 24 24 13 13 13 24 24 24 2 2 5 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 6 13 13 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 13 13 13 13 14 14 14 14 14 14 11 11 11 6 8 21 22 23 11 4 7 2 11 2 11 15 16 17 15 16 17 18 19 20 18 19 20 1 8 3 4 3 4 25 26 27 25 26 27 1 6 1 176.0636 -8.988 -179.4159 62.5491 -61.7451 177.8278 178.7278 -1.2525 -0.1064 -179.9839 174.0743 -5.8033 -18.8461 -138.7883 101.7451 166.4682 46.526 -72.9407 119.7815 -0.7186 -120.8945 -65.8184 173.6815 53.5057 -0.1707 -175.3646 -178.9444 1.0776 -1.031 178.991 62.0224 -59.0035 -178.4234 -115.8446 123.1295 3.7096 -80.9871 94.4683 98.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1049.6562170911 27 27 27 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 -0.0238989658 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.441317 0.000000 2.797130 4.314844 0.000000 4.772273 6.414948 2.215342 0.000000 3.659807 2.288080 4.391458 6.490140 0.000000 2.706282 3.103884 1.422811 3.471975 3.108709 0.000000 5.000778 5.343161 2.320980 2.283703 5.340781 2.591707 0.000000 2.846215 1.233760 3.632090 5.801313 1.340461 2.360424 4.785024 0.000000 4.953033 2.792997 5.788665 7.863677 1.462311 4.442604 6.516018 2.424754 0.000000 3.829954 3.631611 4.379301 6.308402 1.462306 3.352691 5.360118 2.480981 2.473991 0.000000 1.760351 2.360480 2.224536 4.438163 2.443002 1.278951 3.864587 1.521494 3.807343 2.867872 0.000000 1.832734 3.316799 4.514280 6.581449 3.468704 4.029316 6.556265 2.934127 4.381825 3.826605 2.779958 0.000000 4.176586 5.345041 1.385606 1.220734 5.395730 2.365367 1.334741 4.722764 6.727684 5.319472 3.471673 5.897351 0.000000 6.427213 6.670139 3.681189 2.828201 6.663153 4.044020 1.457897 6.171876 7.751842 6.635760 5.319413 8.011435 2.432241 0.000000 5.253824 2.401861 6.013756 8.075961 2.100248 4.622996 6.617500 2.529295 1.087362 3.388808 4.035305 4.703763 6.909178 7.816490 0.000000 5.744185 3.699272 6.229839 8.172679 2.090073 4.882474 6.657225 3.223307 1.091876 2.631238 4.469421 5.322722 7.019168 7.777616 1.778443 0.000000 5.164510 3.341466 6.443747 8.579604 2.107452 5.179846 7.415692 3.028461 1.094533 2.846900 4.348128 4.222104 7.496187 8.702127 1.779503 1.779222 0.000000 4.745334 4.275575 4.755299 6.473986 2.101933 3.720072 5.277110 3.182250 2.785108 1.093063 3.575040 4.903365 5.457243 6.403161 3.678764 2.502811 3.332537 0.000000 3.137655 3.851446 3.557833 5.429336 2.117542 2.794417 4.788474 2.621137 3.408979 1.086997 2.381721 3.535044 4.541136 6.100749 4.206472 3.669058 3.774472 1.771075 0.000000 4.246836 4.229211 5.259475 7.196557 2.095124 4.323909 6.408344 3.182054 2.684591 1.093459 3.651405 3.838095 6.275373 7.689798 3.720566 2.851652 2.627678 1.778244 1.771862 0.000000 2.362081 4.337559 5.156824 7.067707 4.525758 4.902174 7.334896 4.019016 5.394252 4.744981 3.712413 1.090974 6.535270 8.773837 5.729094 6.329411 5.118442 5.828733 4.368302 4.626431 0.000000 2.445613 2.739998 4.909123 7.023878 3.486114 4.251348 6.790787 2.773646 4.162371 4.225638 3.000812 1.089081 6.256623 8.235463 4.245867 5.202427 4.010830 5.262463 4.131890 4.303320 1.778492 0.000000 2.445386 3.511919 4.847562 6.947616 2.976976 4.213434 6.753736 2.891484 3.805213 3.106008 2.992941 1.089926 6.197382 8.202726 4.339725 4.660677 3.515115 4.198362 2.968312 2.895434 1.776084 1.797980 0.000000 4.799468 4.581701 2.469697 3.155250 4.552890 2.144457 1.010143 4.050721 5.632621 4.712450 3.391319 6.165923 2.020298 2.154864 5.688483 5.748087 6.579365 4.592317 4.306704 5.793460 7.043843 6.307966 6.293650 0.000000 6.784623 7.082027 4.058174 2.893307 7.373544 4.577609 2.112509 6.722316 8.470072 7.464121 5.811723 8.427501 2.774724 1.092774 8.443222 8.583590 9.413062 7.325123 6.895645 8.518200 9.135413 8.594768 8.743528 2.856034 0.000000 6.819410 7.416536 4.052646 2.842167 7.152485 4.583069 2.109749 6.781216 8.293736 6.907363 5.835785 8.447141 2.752183 1.092270 8.479108 8.257524 9.205834 6.615626 6.295670 7.913207 9.157594 8.792765 8.573666 2.887668 1.776549 0.000000 7.013072 6.755422 4.392921 3.876559 6.701519 4.437327 2.073562 6.314451 7.632756 6.746004 5.701039 8.466310 3.304952 1.089195 7.638835 7.547152 8.644396 6.381324 6.371104 7.821192 9.311420 8.610946 8.586543 2.317027 1.776657 1.776066 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8519,2.0872,.0771;1.968,-.5529,-1.8274;-1.6357,.8088,.1161;-3.8105,1.1215,.399;2.2093,-1.3028,.3208;-.6362,-.1579,-.1854;-3.0976,-.9695,-.1793;1.6472,-.551,-.636;3.2954,-2.22,-.022;1.8996,-1.1969,1.746;.5227,.3823,-.2123;2.6829,2.1187,.0036;-2.9325,.3207,.1199;-4.4263,-1.5678,-.2232;3.2955,-2.4145,-1.0918;3.1508,-3.1585,.5171;4.2591,-1.7892,.2673;1.5073,-2.1492,2.1122;1.1628,-.4208,1.9367;2.813,-.9562,2.2969;2.9537,3.1593,.1882;3.0406,1.8223,-.9814;3.1163,1.4944,.7848;-2.2799,-1.5172,-.4071;-5.0436,-1.0959,-.9916;-4.9289,-1.4688,.7416;-4.3141,-2.6255,-.4579; 0.9177375 0.3425255 0.2828799 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= 394 RedAO= T EigKep= 6.50D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92708831232 -1062.92708831 1 1.059725828321e+03 -4.600376224215e+03 1.428084456115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8355 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849670. 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= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.32D-14 1.19D-09 XBig12= 1.38D+02 5.10D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.32D-14 1.19D-09 XBig12= 3.13D+01 1.27D+00. 81 vectors produced by pass 2 Test12= 2.32D-14 1.19D-09 XBig12= 2.62D-01 5.02D-02. 81 vectors produced by pass 3 Test12= 2.32D-14 1.19D-09 XBig12= 1.27D-03 3.45D-03. 81 vectors produced by pass 4 Test12= 2.32D-14 1.19D-09 XBig12= 3.45D-06 1.36D-04. 71 vectors produced by pass 5 Test12= 2.32D-14 1.19D-09 XBig12= 5.28D-09 5.75D-06. 26 vectors produced by pass 6 Test12= 2.32D-14 1.19D-09 XBig12= 7.60D-12 3.17D-07. 3 vectors produced by pass 7 Test12= 2.32D-14 1.19D-09 XBig12= 1.05D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 505 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.211 5.345 187.644 -1.509 -0.267 153.658 226.162 5.292 210.148 -3.561 1.368 176.651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18613.700S 2023-10-16T14:14:13.000 -88.88102 -19.20448 -19.11283 -19.10966 -14.38675 -14.36997 -14.34908 -10.33168 -10.30184 -10.26716 -10.20737 -10.20252 -10.20134 -10.20067 -7.96661 -5.93044 -5.92632 -5.92093 -1.14179 -1.06529 -1.04962 -0.96007 -0.94187 -0.91245 -0.80827 -0.73996 -0.72694 -0.71495 -0.68434 -0.64720 -0.59680 -0.57043 -0.54245 -0.52990 -0.49829 -0.49627 -0.48729 -0.47650 -0.45804 -0.44653 -0.44322 -0.43529 -0.42878 -0.41546 -0.41231 -0.40878 -0.40017 -0.39969 -0.39296 -0.38564 -0.35808 -0.32605 -0.31502 -0.30545 -0.28185 -0.27532 -0.26703 -0.25303 -0.03995 -0.02495 -0.00060 0.00447 0.01981 0.02273 0.02784 0.03338 0.03499 0.04211 0.04756 0.05031 0.05311 0.05627 0.06060 0.06101 0.06865 0.07468 0.07725 0.08060 0.08284 0.08623 0.09597 0.09984 0.10640 0.11594 0.11721 0.11817 0.12516 0.12732 0.13468 0.14259 0.14411 0.15038 0.15668 0.16347 0.16425 0.16763 0.17729 0.18280 0.18640 0.18812 0.19031 0.19257 0.19658 0.20305 0.21202 0.21515 0.21730 0.21992 0.22991 0.23516 0.23722 0.24766 0.24990 0.25134 0.25887 0.26290 0.26712 0.27300 0.27854 0.28343 0.29231 0.29255 0.29984 0.31095 0.31410 0.31716 0.32064 0.32804 0.33140 0.33588 0.34397 0.34813 0.35507 0.36502 0.37286 0.38465 0.39347 0.40224 0.40519 0.41807 0.43159 0.43198 0.44199 0.44288 0.45654 0.46349 0.47102 0.47776 0.48760 0.49857 0.51166 0.52290 0.53234 0.53742 0.55780 0.56326 0.56461 0.57553 0.58703 0.59928 0.60838 0.61811 0.63700 0.64128 0.64498 0.65286 0.65704 0.66380 0.67241 0.69176 0.70360 0.70862 0.72411 0.72775 0.73851 0.74220 0.75600 0.76850 0.77307 0.78897 0.79817 0.80872 0.82679 0.83437 0.84215 0.85450 0.87273 0.87988 0.89158 0.90023 0.91656 0.92752 0.94550 0.95330 1.00944 1.02861 1.03909 1.04103 1.05054 1.06484 1.08868 1.09169 1.11894 1.12294 1.12572 1.13408 1.15657 1.17307 1.17525 1.18289 1.20014 1.21038 1.22696 1.25442 1.27347 1.29558 1.31250 1.32721 1.33005 1.34506 1.35616 1.38518 1.40016 1.40235 1.43067 1.43838 1.44515 1.45392 1.46683 1.48650 1.48944 1.49459 1.51964 1.53839 1.54376 1.55511 1.55778 1.56596 1.57202 1.57858 1.58815 1.60619 1.61880 1.64929 1.65783 1.66074 1.67607 1.69307 1.70004 1.72292 1.73077 1.74320 1.75529 1.76072 1.77639 1.79049 1.80619 1.81319 1.81998 1.83918 1.84969 1.87591 1.90678 1.91755 1.93100 1.94220 1.99243 2.01440 2.02413 2.02721 2.05322 2.05514 2.06630 2.07493 2.08601 2.11856 2.13599 2.14530 2.20046 2.21939 2.22531 2.24192 2.28867 2.29759 2.33512 2.39481 2.39799 2.42311 2.44388 2.45175 2.46284 2.47589 2.48706 2.50070 2.50625 2.51215 2.51600 2.52464 2.53994 2.54308 2.55881 2.58083 2.58543 2.59490 2.60572 2.60936 2.62921 2.65868 2.66421 2.71815 2.72275 2.73244 2.74214 2.76767 2.81781 2.83785 2.85283 2.87390 2.88194 2.88738 2.89191 2.89961 2.93044 2.95464 2.97551 2.99330 2.99867 3.00643 3.01843 3.08518 3.09374 3.13238 3.14328 3.21625 3.32017 3.33870 3.34996 3.37713 3.41718 3.44785 3.46976 3.51733 3.59950 3.61716 3.63590 3.71009 3.73660 3.73755 3.74881 3.76794 3.77754 3.80256 3.82232 3.83447 3.86319 3.88779 3.93552 3.95177 4.01822 4.06686 4.11537 4.35701 4.65150 4.83322 4.84516 4.90224 4.96236 4.97851 5.04379 5.09671 5.19368 5.22747 5.41356 5.66780 5.76125 5.89361 7.96860 17.30811 17.46762 17.49089 23.80577 23.85544 23.88201 23.91571 23.93023 23.93799 23.96190 35.51366 35.53285 35.60853 49.88305 50.00235 50.02606 189.14215 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 S O O O N N N C C C C C C C H H H H H H H H H H H H H 0.026405 -0.415716 0.031333 -0.492900 0.014672 -0.129609 -0.395470 -0.057305 -0.275153 -0.381293 -0.097567 -0.625358 0.377536 -0.250394 0.186909 0.171065 0.184161 0.185680 0.209004 0.179537 0.217700 0.230324 0.218705 0.356811 0.180583 0.178705 0.171635 -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 S O O O N N N C C C C C C C 0.026405 -0.415716 0.031333 -0.492900 0.014672 -0.129609 -0.038659 -0.057305 0.266981 0.192928 -0.097567 0.041371 0.377536 0.280530 0.00000 2.72304712e+00 -2.29534243e+00 1.57923702e+00 2.25210687e+02 5.34469886e+00 1.87643546e+02 -1.50941114e+00 -2.66616677e-01 1.53657740e+02 -12.0047 -3.8632 -0.0031 -0.0030 -0.0013 6.7027 22.6693 40.7739 55.1556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9150 40.5506 55.0582 59.9322 69.9041 89.1029 92.7043 104.0470 120.7549 135.8627 163.8256 176.7349 206.4524 211.3252 261.7920 277.0171 305.6705 320.3853 342.5488 394.1382 447.0216 486.3099 548.1983 566.1277 625.7964 681.6564 689.1464 709.7739 758.3444 787.1049 856.7989 918.6427 939.6022 990.0922 1005.9109 1057.3628 1075.7788 1116.0057 1119.8633 1155.6863 1171.0598 1197.1064 1206.3862 1249.7316 1277.4468 1372.5679 1434.5034 1446.5263 1456.1518 1464.0404 1470.2356 1471.9373 1475.2165 1475.5921 1484.6670 1493.1754 1495.7291 1527.6085 1536.1799 1629.8387 1663.6253 1732.5991 3032.9776 3038.5338 3040.2686 3055.0267 3092.7084 3098.0302 3099.5255 3142.4997 3143.7239 3155.9647 3158.5674 3163.1966 3603.6532 4.4972 3.3735 1.5627 2.4404 3.7336 1.4215 3.0663 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0.632037 1.455319 4 0.398172e+01 0.600070 1.381713 5 0.349247e+01 0.543133 1.250610 6 0.286140e+01 0.456579 1.051311 7 0.277248e+01 0.442869 1.019744 8 0.253331e+01 0.403689 0.929527 9 0.226436e+01 0.354946 0.817294 10 0.207950e+01 0.317959 0.732127 11 0.183011e+01 0.262478 0.604379 12 0.174274e+01 0.241233 0.555460 13 0.158542e+01 0.200145 0.460850 14 0.156414e+01 0.194276 0.447337 15 0.139414e+01 0.144307 0.332278 16 0.135627e+01 0.132347 0.304741 17 0.129662e+01 0.112812 0.259760 18 0.127078e+01 0.104071 0.239631 19 0.123681e+01 0.092303 0.212536 20 0.117546e+01 0.070209 0.161663 21 0.113077e+01 0.053376 0.122903 22 0.110580e+01 0.043676 0.100569 23 0.107640e+01 0.031973 0.073619 24 0.106962e+01 0.029231 0.067307 0.100000e+01 0.000000 0.000000 0.127445e+09 8.105322 18.663193 0.291046e+07 6.463961 14.883821 nol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9213 -5.8342 4.0140 9.9022 -85.1289 -82.3642 -97.0031 19.1381 16.2161 -4.6354 3.0365 5.8012 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1062.9270883 2.113E-9 4.929E-6 0.2108229 0.2282185 -1062.6988698 -1062.6979257 -1062.7639577 -0.8167212,6.4943938,-5.6776726,-7.4974526,16.9114788,-3.6569596 C01 [X(C7H13N3O3S1)] -2.9318393 -2.4826414 -0.6468244 0.1625153 -0.0397459 0.004533 0.4667612 -0.4894581 0.2171409 -0.3164642 0.2623485 -0.1822347 -0.8611633 0.0672702 0.4270243 -0.2232706 -1.0351946 -0.4946557 0.1144453 -0.796574 -1.6961609 -2.6695661 0.4855706 -0.0793948 0.089514 -0.443504 0.1591162 0.2180571 0.0925437 -0.3092385 -1.8818774 -0.3988738 0.46652 -0.3211084 -0.9831972 0.3701214 0.4318771 0.3844988 -0.9035278 -0.759904 -0.4728064 -0.1900198 -0.4340351 -1.1434779 -0.5718671 -0.0040396 -0.3259311 -0.7965093 0.1922637 0.3104083 -0.2589394 1.0391206 -0.7677541 0.2387987 -0.7950875 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-0.000006909 -0.000002256 -0.000008659 -0.000003257 -0.000000534 -0.000003357 -0.000000786 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6665,1.9256,-.8699;-2.0623,.4032,1.8827;1.677,.5227,-.267;3.8746,.4947,-.5456;-2.3626,-1.1315,.2124;.5813,-.1425,.3506;2.9464,-1.1055,.7935;-1.7338,-.1094,.8096;-3.5397,-1.7271,.8434;-2.0327,-1.6439,-1.1169;-.5163,.4643,.1;-2.4852,2.15,-.9049;2.9169,-.0399,-.0097;4.2064,-1.7516,1.1404;-3.568,-1.4681,1.8991;-3.488,-2.8126,.7377;-4.4519,-1.3661,.358;-1.7373,-2.6939,-1.047;-1.2187,-1.0829,-1.5689;-2.9122,-1.5667,-1.7619;-2.6464,3.045,-1.5076;-2.879,2.3142,.0971;-2.9743,1.3036,-1.387;2.0751,-1.4364,1.1831;4.8628,-1.0657,1.6815;4.7239,-2.1002,.2439;3.9844,-2.6071,1.777; Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6665,1.9256,-.8699;-2.0623,.4032,1.8827;1.677,.5227,-.267;3.8746,.4947,-.5456;-2.3626,-1.1315,.2124;.5813,-.1425,.3506;2.9464,-1.1055,.7935;-1.7338,-.1094,.8096;-3.5397,-1.7271,.8434;-2.0327,-1.6439,-1.1169;-.5163,.4643,.1;-2.4852,2.15,-.9049;2.9169,-.0399,-.0097;4.2064,-1.7516,1.1404;-3.568,-1.4681,1.8991;-3.488,-2.8126,.7377;-4.4519,-1.3661,.358;-1.7373,-2.6939,-1.047;-1.2187,-1.0829,-1.5689;-2.9122,-1.5667,-1.7619;-2.6464,3.045,-1.5076;-2.879,2.3142,.0971;-2.9743,1.3036,-1.387;2.0751,-1.4364,1.1831;4.8628,-1.0657,1.6815;4.7239,-2.1002,.2439;3.9844,-2.6071,1.7771; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Oxamyl/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1049.6562170911 27 27 27 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 -0.0238989658 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.441317 0.000000 2.797130 4.314844 0.000000 4.772273 6.414948 2.215342 0.000000 3.659807 2.288080 4.391458 6.490140 0.000000 2.706282 3.103884 1.422811 3.471975 3.108709 0.000000 5.000778 5.343161 2.320980 2.283703 5.340781 2.591707 0.000000 2.846215 1.233760 3.632090 5.801313 1.340461 2.360424 4.785024 0.000000 4.953033 2.792997 5.788665 7.863677 1.462311 4.442604 6.516018 2.424754 0.000000 3.829954 3.631611 4.379301 6.308402 1.462306 3.352691 5.360118 2.480981 2.473991 0.000000 1.760351 2.360480 2.224536 4.438163 2.443002 1.278951 3.864587 1.521494 3.807343 2.867872 0.000000 1.832734 3.316799 4.514280 6.581449 3.468704 4.029316 6.556265 2.934127 4.381825 3.826605 2.779958 0.000000 4.176586 5.345041 1.385606 1.220734 5.395730 2.365367 1.334741 4.722764 6.727684 5.319472 3.471673 5.897351 0.000000 6.427213 6.670139 3.681189 2.828201 6.663153 4.044020 1.457897 6.171876 7.751842 6.635760 5.319413 8.011435 2.432241 0.000000 5.253824 2.401861 6.013756 8.075961 2.100248 4.622996 6.617500 2.529295 1.087362 3.388808 4.035305 4.703763 6.909178 7.816490 0.000000 5.744185 3.699272 6.229839 8.172679 2.090073 4.882474 6.657225 3.223307 1.091876 2.631238 4.469421 5.322722 7.019168 7.777616 1.778443 0.000000 5.164510 3.341466 6.443747 8.579604 2.107452 5.179846 7.415692 3.028461 1.094533 2.846900 4.348128 4.222104 7.496187 8.702127 1.779503 1.779222 0.000000 4.745334 4.275575 4.755299 6.473986 2.101933 3.720072 5.277110 3.182250 2.785108 1.093063 3.575040 4.903365 5.457243 6.403161 3.678764 2.502811 3.332537 0.000000 3.137655 3.851446 3.557833 5.429336 2.117542 2.794417 4.788474 2.621137 3.408979 1.086997 2.381721 3.535044 4.541136 6.100749 4.206472 3.669058 3.774472 1.771075 0.000000 4.246836 4.229211 5.259475 7.196557 2.095124 4.323909 6.408344 3.182054 2.684591 1.093459 3.651405 3.838095 6.275373 7.689798 3.720566 2.851652 2.627678 1.778244 1.771862 0.000000 2.362081 4.337559 5.156824 7.067707 4.525758 4.902174 7.334896 4.019016 5.394252 4.744981 3.712413 1.090974 6.535270 8.773837 5.729094 6.329411 5.118442 5.828733 4.368302 4.626431 0.000000 2.445613 2.739998 4.909123 7.023878 3.486114 4.251348 6.790787 2.773646 4.162371 4.225638 3.000812 1.089081 6.256623 8.235463 4.245867 5.202427 4.010830 5.262463 4.131890 4.303320 1.778492 0.000000 2.445386 3.511919 4.847562 6.947616 2.976976 4.213434 6.753736 2.891484 3.805213 3.106008 2.992941 1.089926 6.197382 8.202726 4.339725 4.660677 3.515115 4.198362 2.968312 2.895434 1.776084 1.797980 0.000000 4.799468 4.581701 2.469697 3.155250 4.552890 2.144457 1.010143 4.050721 5.632621 4.712450 3.391319 6.165923 2.020298 2.154864 5.688483 5.748087 6.579365 4.592317 4.306704 5.793460 7.043843 6.307966 6.293650 0.000000 6.784623 7.082027 4.058174 2.893307 7.373544 4.577609 2.112509 6.722316 8.470072 7.464121 5.811723 8.427501 2.774724 1.092774 8.443222 8.583590 9.413062 7.325123 6.895645 8.518200 9.135413 8.594768 8.743528 2.856034 0.000000 6.819410 7.416536 4.052646 2.842167 7.152485 4.583069 2.109749 6.781216 8.293736 6.907363 5.835785 8.447141 2.752183 1.092270 8.479108 8.257524 9.205834 6.615626 6.295670 7.913207 9.157594 8.792765 8.573666 2.887668 1.776549 0.000000 7.013072 6.755422 4.392921 3.876559 6.701519 4.437327 2.073562 6.314451 7.632756 6.746004 5.701039 8.466310 3.304952 1.089195 7.638835 7.547152 8.644396 6.381324 6.371104 7.821192 9.311420 8.610946 8.586543 2.317027 1.776657 1.776066 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8519,2.0872,.0771;1.968,-.5529,-1.8274;-1.6357,.8088,.1161;-3.8105,1.1215,.399;2.2093,-1.3028,.3208;-.6362,-.1579,-.1854;-3.0976,-.9695,-.1793;1.6472,-.551,-.636;3.2954,-2.22,-.022;1.8996,-1.1969,1.746;.5227,.3823,-.2123;2.6829,2.1187,.0036;-2.9325,.3207,.1199;-4.4263,-1.5678,-.2232;3.2955,-2.4145,-1.0918;3.1508,-3.1585,.5171;4.2591,-1.7892,.2673;1.5073,-2.1492,2.1122;1.1628,-.4208,1.9367;2.813,-.9562,2.2969;2.9537,3.1593,.1882;3.0406,1.8223,-.9814;3.1163,1.4944,.7848;-2.2799,-1.5172,-.4071;-5.0436,-1.0959,-.9916;-4.9289,-1.4688,.7416;-4.3141,-2.6255,-.4579; 0.9177375 0.3425255 0.2828799 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= 394 RedAO= T EigKep= 6.50D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92708831232 -1062.92708831 1 1.059725830889e+03 -4.600376226187e+03 1.428084455520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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. PT333.100S 2023-10-16T14:14:29.000 -88.88102 -19.20448 -19.11283 -19.10966 -14.38675 -14.36997 -14.34908 -10.33168 -10.30184 -10.26716 -10.20737 -10.20252 -10.20134 -10.20067 -7.96661 -5.93044 -5.92632 -5.92093 -1.14179 -1.06529 -1.04962 -0.96007 -0.94187 -0.91245 -0.80827 -0.73996 -0.72694 -0.71495 -0.68434 -0.64720 -0.59680 -0.57043 -0.54245 -0.52990 -0.49829 -0.49627 -0.48729 -0.47650 -0.45804 -0.44653 -0.44322 -0.43529 -0.42878 -0.41546 -0.41231 -0.40878 -0.40017 -0.39969 -0.39296 -0.38564 -0.35808 -0.32605 -0.31502 -0.30545 -0.28185 -0.27532 -0.26703 -0.25303 -0.03995 -0.02495 -0.00060 0.00447 0.01981 0.02273 0.02784 0.03338 0.03499 0.04211 0.04756 0.05031 0.05311 0.05627 0.06060 0.06101 0.06865 0.07468 0.07725 0.08060 0.08284 0.08623 0.09597 0.09984 0.10640 0.11594 0.11721 0.11817 0.12516 0.12732 0.13468 0.14259 0.14411 0.15038 0.15668 0.16347 0.16425 0.16763 0.17729 0.18280 0.18640 0.18812 0.19031 0.19257 0.19658 0.20305 0.21202 0.21515 0.21730 0.21992 0.22991 0.23516 0.23722 0.24766 0.24990 0.25134 0.25887 0.26290 0.26712 0.27300 0.27854 0.28343 0.29231 0.29255 0.29984 0.31095 0.31410 0.31716 0.32064 0.32804 0.33140 0.33588 0.34397 0.34813 0.35507 0.36502 0.37286 0.38465 0.39347 0.40224 0.40519 0.41807 0.43159 0.43198 0.44199 0.44288 0.45654 0.46349 0.47102 0.47776 0.48760 0.49857 0.51166 0.52290 0.53234 0.53742 0.55780 0.56326 0.56461 0.57553 0.58703 0.59928 0.60838 0.61811 0.63700 0.64128 0.64498 0.65286 0.65704 0.66380 0.67241 0.69176 0.70360 0.70862 0.72411 0.72775 0.73851 0.74220 0.75600 0.76850 0.77307 0.78897 0.79817 0.80872 0.82679 0.83437 0.84215 0.85450 0.87273 0.87988 0.89158 0.90023 0.91656 0.92752 0.94550 0.95330 1.00944 1.02861 1.03909 1.04103 1.05054 1.06484 1.08868 1.09169 1.11894 1.12294 1.12572 1.13408 1.15657 1.17307 1.17525 1.18289 1.20014 1.21038 1.22696 1.25442 1.27347 1.29558 1.31250 1.32721 1.33005 1.34506 1.35616 1.38518 1.40016 1.40235 1.43067 1.43838 1.44515 1.45392 1.46683 1.48650 1.48944 1.49459 1.51964 1.53839 1.54376 1.55511 1.55778 1.56596 1.57202 1.57858 1.58815 1.60619 1.61880 1.64929 1.65783 1.66074 1.67607 1.69307 1.70004 1.72292 1.73077 1.74321 1.75529 1.76072 1.77639 1.79049 1.80619 1.81319 1.81998 1.83918 1.84969 1.87591 1.90678 1.91755 1.93100 1.94220 1.99243 2.01440 2.02413 2.02721 2.05322 2.05514 2.06630 2.07493 2.08601 2.11856 2.13599 2.14530 2.20046 2.21939 2.22531 2.24192 2.28867 2.29759 2.33512 2.39481 2.39799 2.42311 2.44388 2.45175 2.46284 2.47589 2.48706 2.50070 2.50625 2.51215 2.51600 2.52464 2.53994 2.54308 2.55881 2.58083 2.58543 2.59490 2.60572 2.60936 2.62921 2.65868 2.66421 2.71815 2.72275 2.73244 2.74214 2.76767 2.81781 2.83785 2.85283 2.87390 2.88194 2.88738 2.89191 2.89961 2.93044 2.95464 2.97551 2.99330 2.99867 3.00643 3.01843 3.08518 3.09374 3.13238 3.14328 3.21625 3.32017 3.33870 3.34996 3.37713 3.41718 3.44785 3.46976 3.51733 3.59950 3.61716 3.63590 3.71009 3.73660 3.73755 3.74881 3.76794 3.77754 3.80256 3.82232 3.83447 3.86319 3.88779 3.93552 3.95177 4.01822 4.06686 4.11537 4.35701 4.65150 4.83322 4.84516 4.90224 4.96236 4.97851 5.04379 5.09671 5.19368 5.22747 5.41356 5.66780 5.76124 5.89361 7.96860 17.30811 17.46762 17.49089 23.80577 23.85544 23.88201 23.91571 23.93023 23.93799 23.96190 35.51366 35.53285 35.60853 49.88305 50.00235 50.02606 189.14215 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 S O O O N N N C C C C C C C H H H H H H H H H H H H H 0.026405 -0.415716 0.031333 -0.492899 0.014672 -0.129609 -0.395470 -0.057304 -0.275153 -0.381293 -0.097567 -0.625358 0.377536 -0.250394 0.186909 0.171065 0.184161 0.185680 0.209004 0.179536 0.217700 0.230324 0.218705 0.356811 0.180583 0.178705 0.171635 -0.00000 6.9213 -5.8342 4.0140 9.9022 -85.1289 -82.3641 -97.0031 19.1381 16.2161 -4.6354 3.0365 5.8012 -8.8377 19.1381 16.2161 -4.6354 78.2061 -21.3121 23.9000 32.6884 -77.6784 2.5986 -11.2151 -3.3098 0.6636 -4.9036 -3552.9366 -1134.1028 -444.1076 272.9301 131.1281 57.9734 2.0570 42.1392 -17.7117 -706.2648 -682.8859 -276.1541 -25.5290 22.2947 0.3294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 VALENTIN 2023-10-16T00:00:00.000 0 Wavefunction Oxamyl/CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9270883 RMSD=4.318e-09 Dipole=-2.9318395,-2.4826422,-0.6468264 Quadrupole=-0.8167138,6.4943935,-5.6776797,-7.4974501,16.9114849,-3.6569624 PG=C01 [X(C7H13N3O3S1)] 0 -0.6665414307 1.9256216111 -0.8698757165 0 -2.0622969921 0.4031595194 1.8826930949 0 1.6770193093 0.5227043936 -0.2669806669 0 3.8745956821 0.4947152543 -0.5455734253 0 -2.3626064964 -1.1315343788 0.2124119167 0 0.5813485223 -0.1425377904 0.350553702 0 2.9464035965 -1.1054748175 0.7935126624 0 -1.7337701278 -0.1093992773 0.8096048704 0 -3.5397051874 -1.7270798999 0.8433776179 0 -2.0326923425 -1.6438558498 -1.1168824466 0 -0.5162541271 0.4642767468 0.1000317261 0 -2.4851516096 2.1499901936 -0.9049465564 0 2.916866396 -0.0398653632 -0.0096921364 0 4.2064050083 -1.751635368 1.1404077926 0 -3.5680112095 -1.4680681017 1.8990608586 0 -3.4879766269 -2.8126012964 0.7377321036 0 -4.4518964372 -1.3661351861 0.3579610266 0 -1.7373225691 -2.6939302002 -1.0469777952 0 -1.2186874012 -1.0829298145 -1.5688998732 0 -2.912249961 -1.5667479532 -1.7619294501 0 -2.6463689978 3.0450267393 -1.5075597791 0 -2.8790271662 2.3141862508 0.0970511772 0 -2.9742716419 1.3036411355 -1.3870176265 0 2.0751453707 -1.4364333467 1.1830810015 0 4.8628099032 -1.0656889518 1.68148614 0 4.7239184477 -2.1001515394 0.2438757308 0 3.9844449867 -2.6070690677 1.7770498227 Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6665,1.9256,-.8699;-2.0623,.4032,1.8827;1.677,.5227,-.267;3.8746,.4947,-.5456;-2.3626,-1.1315,.2124;.5813,-.1425,.3506;2.9464,-1.1055,.7935;-1.7338,-.1094,.8096;-3.5397,-1.7271,.8434;-2.0327,-1.6439,-1.1169;-.5163,.4643,.1;-2.4852,2.15,-.9049;2.9169,-.0399,-.0097;4.2064,-1.7516,1.1404;-3.568,-1.4681,1.8991;-3.488,-2.8126,.7377;-4.4519,-1.3661,.358;-1.7373,-2.6939,-1.047;-1.2187,-1.0829,-1.5689;-2.9122,-1.5667,-1.7619;-2.6464,3.045,-1.5076;-2.879,2.3142,.0971;-2.9743,1.3036,-1.387;2.0751,-1.4364,1.1831;4.8628,-1.0657,1.6815;4.7239,-2.1002,.2439;3.9844,-2.6071,1.7771; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF2/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Oxamyl/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 58 58 1049.6562170911 27 27 27 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 -0.0238989658 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.441317 0.000000 2.797130 4.314844 0.000000 4.772273 6.414948 2.215342 0.000000 3.659807 2.288080 4.391458 6.490140 0.000000 2.706282 3.103884 1.422811 3.471975 3.108709 0.000000 5.000778 5.343161 2.320980 2.283703 5.340781 2.591707 0.000000 2.846215 1.233760 3.632090 5.801313 1.340461 2.360424 4.785024 0.000000 4.953033 2.792997 5.788665 7.863677 1.462311 4.442604 6.516018 2.424754 0.000000 3.829954 3.631611 4.379301 6.308402 1.462306 3.352691 5.360118 2.480981 2.473991 0.000000 1.760351 2.360480 2.224536 4.438163 2.443002 1.278951 3.864587 1.521494 3.807343 2.867872 0.000000 1.832734 3.316799 4.514280 6.581449 3.468704 4.029316 6.556265 2.934127 4.381825 3.826605 2.779958 0.000000 4.176586 5.345041 1.385606 1.220734 5.395730 2.365367 1.334741 4.722764 6.727684 5.319472 3.471673 5.897351 0.000000 6.427213 6.670139 3.681189 2.828201 6.663153 4.044020 1.457897 6.171876 7.751842 6.635760 5.319413 8.011435 2.432241 0.000000 5.253824 2.401861 6.013756 8.075961 2.100248 4.622996 6.617500 2.529295 1.087362 3.388808 4.035305 4.703763 6.909178 7.816490 0.000000 5.744185 3.699272 6.229839 8.172679 2.090073 4.882474 6.657225 3.223307 1.091876 2.631238 4.469421 5.322722 7.019168 7.777616 1.778443 0.000000 5.164510 3.341466 6.443747 8.579604 2.107452 5.179846 7.415692 3.028461 1.094533 2.846900 4.348128 4.222104 7.496187 8.702127 1.779503 1.779222 0.000000 4.745334 4.275575 4.755299 6.473986 2.101933 3.720072 5.277110 3.182250 2.785108 1.093063 3.575040 4.903365 5.457243 6.403161 3.678764 2.502811 3.332537 0.000000 3.137655 3.851446 3.557833 5.429336 2.117542 2.794417 4.788474 2.621137 3.408979 1.086997 2.381721 3.535044 4.541136 6.100749 4.206472 3.669058 3.774472 1.771075 0.000000 4.246836 4.229211 5.259475 7.196557 2.095124 4.323909 6.408344 3.182054 2.684591 1.093459 3.651405 3.838095 6.275373 7.689798 3.720566 2.851652 2.627678 1.778244 1.771862 0.000000 2.362081 4.337559 5.156824 7.067707 4.525758 4.902174 7.334896 4.019016 5.394252 4.744981 3.712413 1.090974 6.535270 8.773837 5.729094 6.329411 5.118442 5.828733 4.368302 4.626431 0.000000 2.445613 2.739998 4.909123 7.023878 3.486114 4.251348 6.790787 2.773646 4.162371 4.225638 3.000812 1.089081 6.256623 8.235463 4.245867 5.202427 4.010830 5.262463 4.131890 4.303320 1.778492 0.000000 2.445386 3.511919 4.847562 6.947616 2.976976 4.213434 6.753736 2.891484 3.805213 3.106008 2.992941 1.089926 6.197382 8.202726 4.339725 4.660677 3.515115 4.198362 2.968312 2.895434 1.776084 1.797980 0.000000 4.799468 4.581701 2.469697 3.155250 4.552890 2.144457 1.010143 4.050721 5.632621 4.712450 3.391319 6.165923 2.020298 2.154864 5.688483 5.748087 6.579365 4.592317 4.306704 5.793460 7.043843 6.307966 6.293650 0.000000 6.784623 7.082027 4.058174 2.893307 7.373544 4.577609 2.112509 6.722316 8.470072 7.464121 5.811723 8.427501 2.774724 1.092774 8.443222 8.583590 9.413062 7.325123 6.895645 8.518200 9.135413 8.594768 8.743528 2.856034 0.000000 6.819410 7.416536 4.052646 2.842167 7.152485 4.583069 2.109749 6.781216 8.293736 6.907363 5.835785 8.447141 2.752183 1.092270 8.479108 8.257524 9.205834 6.615626 6.295670 7.913207 9.157594 8.792765 8.573666 2.887668 1.776549 0.000000 7.013072 6.755422 4.392921 3.876559 6.701519 4.437327 2.073562 6.314451 7.632756 6.746004 5.701039 8.466310 3.304952 1.089195 7.638835 7.547152 8.644396 6.381324 6.371104 7.821192 9.311420 8.610946 8.586543 2.317027 1.776657 1.776066 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8519,2.0872,.0771;1.968,-.5529,-1.8274;-1.6357,.8088,.1161;-3.8105,1.1215,.399;2.2093,-1.3028,.3208;-.6362,-.1579,-.1854;-3.0976,-.9695,-.1793;1.6472,-.551,-.636;3.2954,-2.22,-.022;1.8996,-1.1969,1.746;.5227,.3823,-.2123;2.6829,2.1187,.0036;-2.9325,.3207,.1199;-4.4263,-1.5678,-.2232;3.2955,-2.4145,-1.0918;3.1508,-3.1585,.5171;4.2591,-1.7892,.2673;1.5073,-2.1492,2.1122;1.1628,-.4208,1.9367;2.813,-.9562,2.2969;2.9537,3.1593,.1882;3.0406,1.8223,-.9814;3.1163,1.4944,.7848;-2.2799,-1.5172,-.4071;-5.0436,-1.0959,-.9916;-4.9289,-1.4688,.7416;-4.3141,-2.6255,-.4579; 0.9177375 0.3425255 0.2828799 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= 394 RedAO= T EigKep= 6.50D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.92708831232 -1062.92708831 1 1.059725830889e+03 -4.600376226187e+03 1.428084455520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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 5.0314 246.42 0.0540 0.000 55 60 -0.11655 58 59 0.51156 58 60 -0.45607 -1062.74218736 2 Singlet-A 5.2536 236.00 0.0175 0.000 57 59 0.63237 57 60 0.14145 58 59 -0.16156 58 60 -0.22148 3 Singlet-A 5.3483 231.82 0.1218 0.000 55 59 0.27294 55 60 -0.24201 57 59 0.23154 57 60 0.10822 58 59 0.30400 58 60 0.43449 4 Singlet-A 5.4522 227.40 0.1244 0.000 55 59 0.53654 55 60 -0.20621 57 59 -0.11373 58 59 -0.28849 58 60 -0.19247 5 Singlet-A 5.6264 220.36 0.0724 0.000 55 59 0.26173 55 60 0.48693 56 59 -0.24572 57 60 -0.27937 6 Singlet-A 5.6710 218.63 0.0188 0.000 55 59 0.17173 55 60 0.14319 56 59 0.65093 7 Singlet-A 5.9782 207.40 0.0058 0.000 58 61 0.57339 58 62 -0.33135 58 63 -0.13196 8 Singlet-A 6.1427 201.84 0.1537 0.000 52 59 -0.19375 53 59 0.25850 54 59 -0.16656 55 60 0.20779 57 59 -0.12415 57 60 0.51637 57 61 -0.10013 9 Singlet-A 6.1779 200.69 0.0059 0.000 56 60 0.67102 58 62 -0.11483 10 Singlet-A 6.2060 199.78 0.0185 0.000 53 59 -0.10450 54 59 0.16107 56 60 0.16503 57 60 0.11370 58 61 0.32465 58 62 0.49604 58 64 -0.17815 PT10746.700S 2023-10-16T14:22:02.000 -88.88102 -19.20448 -19.11283 -19.10966 -14.38675 -14.36997 -14.34908 -10.33168 -10.30184 -10.26716 -10.20737 -10.20252 -10.20134 -10.20067 -7.96661 -5.93044 -5.92632 -5.92093 -1.14179 -1.06529 -1.04962 -0.96007 -0.94187 -0.91245 -0.80827 -0.73996 -0.72694 -0.71495 -0.68434 -0.64720 -0.59680 -0.57043 -0.54245 -0.52990 -0.49829 -0.49627 -0.48729 -0.47650 -0.45804 -0.44653 -0.44322 -0.43529 -0.42878 -0.41546 -0.41231 -0.40878 -0.40017 -0.39969 -0.39296 -0.38564 -0.35808 -0.32605 -0.31502 -0.30545 -0.28185 -0.27532 -0.26703 -0.25303 -0.03995 -0.02495 -0.00060 0.00447 0.01981 0.02273 0.02784 0.03338 0.03499 0.04211 0.04756 0.05031 0.05311 0.05627 0.06060 0.06101 0.06865 0.07468 0.07725 0.08060 0.08284 0.08623 0.09597 0.09984 0.10640 0.11594 0.11721 0.11817 0.12516 0.12732 0.13468 0.14259 0.14411 0.15038 0.15668 0.16347 0.16425 0.16763 0.17729 0.18280 0.18640 0.18812 0.19031 0.19257 0.19658 0.20305 0.21202 0.21515 0.21730 0.21992 0.22991 0.23516 0.23722 0.24766 0.24990 0.25134 0.25887 0.26290 0.26712 0.27300 0.27854 0.28343 0.29231 0.29255 0.29984 0.31095 0.31410 0.31716 0.32064 0.32804 0.33140 0.33588 0.34397 0.34813 0.35507 0.36502 0.37286 0.38465 0.39347 0.40224 0.40519 0.41807 0.43159 0.43198 0.44199 0.44288 0.45654 0.46349 0.47102 0.47776 0.48760 0.49857 0.51166 0.52290 0.53234 0.53742 0.55780 0.56326 0.56461 0.57553 0.58703 0.59928 0.60838 0.61811 0.63700 0.64128 0.64498 0.65286 0.65704 0.66380 0.67241 0.69176 0.70360 0.70862 0.72411 0.72775 0.73851 0.74220 0.75600 0.76850 0.77307 0.78897 0.79817 0.80872 0.82679 0.83437 0.84215 0.85450 0.87273 0.87988 0.89158 0.90023 0.91656 0.92752 0.94550 0.95330 1.00944 1.02861 1.03909 1.04103 1.05054 1.06484 1.08868 1.09169 1.11894 1.12294 1.12572 1.13408 1.15657 1.17307 1.17525 1.18289 1.20014 1.21038 1.22696 1.25442 1.27347 1.29558 1.31250 1.32721 1.33005 1.34506 1.35616 1.38518 1.40016 1.40235 1.43067 1.43838 1.44515 1.45392 1.46683 1.48650 1.48944 1.49459 1.51964 1.53839 1.54376 1.55511 1.55778 1.56596 1.57202 1.57858 1.58815 1.60619 1.61880 1.64929 1.65783 1.66074 1.67607 1.69307 1.70004 1.72292 1.73077 1.74321 1.75529 1.76072 1.77639 1.79049 1.80619 1.81319 1.81998 1.83918 1.84969 1.87591 1.90678 1.91755 1.93100 1.94220 1.99243 2.01440 2.02413 2.02721 2.05322 2.05514 2.06630 2.07493 2.08601 2.11856 2.13599 2.14530 2.20046 2.21939 2.22531 2.24192 2.28867 2.29759 2.33512 2.39481 2.39799 2.42311 2.44388 2.45175 2.46284 2.47589 2.48706 2.50070 2.50625 2.51215 2.51600 2.52464 2.53994 2.54308 2.55881 2.58083 2.58543 2.59490 2.60572 2.60936 2.62921 2.65868 2.66421 2.71815 2.72275 2.73244 2.74214 2.76767 2.81781 2.83785 2.85283 2.87390 2.88194 2.88738 2.89191 2.89961 2.93044 2.95464 2.97551 2.99330 2.99867 3.00643 3.01843 3.08518 3.09374 3.13238 3.14328 3.21625 3.32017 3.33870 3.34996 3.37713 3.41718 3.44785 3.46976 3.51733 3.59950 3.61716 3.63590 3.71009 3.73660 3.73755 3.74881 3.76794 3.77754 3.80256 3.82232 3.83447 3.86319 3.88779 3.93552 3.95177 4.01822 4.06686 4.11537 4.35701 4.65150 4.83322 4.84516 4.90224 4.96236 4.97851 5.04379 5.09671 5.19368 5.22747 5.41356 5.66780 5.76124 5.89361 7.96860 17.30811 17.46762 17.49089 23.80577 23.85544 23.88201 23.91571 23.93023 23.93799 23.96190 35.51366 35.53285 35.60853 49.88305 50.00235 50.02606 189.14215 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 S O O O N N N C C C C C C C H H H H H H H H H H H H H 0.026405 -0.415716 0.031333 -0.492899 0.014672 -0.129609 -0.395470 -0.057304 -0.275153 -0.381293 -0.097567 -0.625358 0.377536 -0.250394 0.186909 0.171065 0.184161 0.185680 0.209004 0.179536 0.217700 0.230324 0.218705 0.356811 0.180583 0.178705 0.171635 -0.00000 6.9213 -5.8342 4.0140 9.9022 -85.1289 -82.3641 -97.0031 19.1381 16.2161 -4.6354 3.0365 5.8012 -8.8377 19.1381 16.2161 -4.6354 78.2061 -21.3121 23.9000 32.6884 -77.6784 2.5986 -11.2151 -3.3098 0.6636 -4.9036 -3552.9366 -1134.1028 -444.1076 272.9301 131.1281 57.9734 2.0570 42.1392 -17.7117 -706.2648 -682.8859 -276.1541 -25.5290 22.2947 0.3294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 VALENTIN 2023-10-16T00:00:00.000 0 Electronic spectrum Oxamyl/ CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9270883 RMSD=4.354e-09 PG=C01 [X(C7H13N3O3S1)] 0 -0.6665414307 1.9256216111 -0.8698757165 0 -2.0622969921 0.4031595194 1.8826930949 0 1.6770193093 0.5227043936 -0.2669806669 0 3.8745956821 0.4947152543 -0.5455734253 0 -2.3626064964 -1.1315343788 0.2124119167 0 0.5813485223 -0.1425377904 0.350553702 0 2.9464035965 -1.1054748175 0.7935126624 0 -1.7337701278 -0.1093992773 0.8096048704 0 -3.5397051874 -1.7270798999 0.8433776179 0 -2.0326923425 -1.6438558498 -1.1168824466 0 -0.5162541271 0.4642767468 0.1000317261 0 -2.4851516096 2.1499901936 -0.9049465564 0 2.916866396 -0.0398653632 -0.0096921364 0 4.2064050083 -1.751635368 1.1404077926 0 -3.5680112095 -1.4680681017 1.8990608586 0 -3.4879766269 -2.8126012964 0.7377321036 0 -4.4518964372 -1.3661351861 0.3579610266 0 -1.7373225691 -2.6939302002 -1.0469777952 0 -1.2186874012 -1.0829298145 -1.5688998732 0 -2.912249961 -1.5667479532 -1.7619294501 0 -2.6463689978 3.0450267393 -1.5075597791 0 -2.8790271662 2.3141862508 0.0970511772 0 -2.9742716419 1.3036411355 -1.3870176265 0 2.0751453707 -1.4364333467 1.1830810015 0 4.8628099032 -1.0656889518 1.68148614 0 4.7239184477 -2.1001515394 0.2438757308 0 3.9844449867 -2.6070690677 1.7770498227 Gaussian 16 16-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13N3O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6665,1.9256,-.8699;-2.0623,.4032,1.8827;1.677,.5227,-.267;3.8746,.4947,-.5456;-2.3626,-1.1315,.2124;.5813,-.1425,.3506;2.9464,-1.1055,.7935;-1.7338,-.1094,.8096;-3.5397,-1.7271,.8434;-2.0327,-1.6439,-1.1169;-.5163,.4643,.1;-2.4852,2.15,-.9049;2.9169,-.0399,-.0097;4.2064,-1.7516,1.1404;-3.568,-1.4681,1.8991;-3.488,-2.8126,.7377;-4.4519,-1.3661,.358;-1.7373,-2.6939,-1.047;-1.2187,-1.0829,-1.5689;-2.9122,-1.5667,-1.7619;-2.6464,3.045,-1.5076;-2.879,2.3142,.0971;-2.9743,1.3036,-1.387;2.0751,-1.4364,1.1831;4.8628,-1.0657,1.6815;4.7239,-2.1002,.2439;3.9844,-2.6071,1.7771; oldchk=/home/valentin/Almacen/Insecticides/G1/Oxamyl/gaussian/octanol/CONF2/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Oxamyl/ CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 671 A 671 969 755 58 58 1049.6562170911 27 27 27 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 -0.0238989658 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.441317 0.000000 2.797130 4.314844 0.000000 4.772273 6.414948 2.215342 0.000000 3.659807 2.288080 4.391458 6.490140 0.000000 2.706282 3.103884 1.422811 3.471975 3.108709 0.000000 5.000778 5.343161 2.320980 2.283703 5.340781 2.591707 0.000000 2.846215 1.233760 3.632090 5.801313 1.340461 2.360424 4.785024 0.000000 4.953033 2.792997 5.788665 7.863677 1.462311 4.442604 6.516018 2.424754 0.000000 3.829954 3.631611 4.379301 6.308402 1.462306 3.352691 5.360118 2.480981 2.473991 0.000000 1.760351 2.360480 2.224536 4.438163 2.443002 1.278951 3.864587 1.521494 3.807343 2.867872 0.000000 1.832734 3.316799 4.514280 6.581449 3.468704 4.029316 6.556265 2.934127 4.381825 3.826605 2.779958 0.000000 4.176586 5.345041 1.385606 1.220734 5.395730 2.365367 1.334741 4.722764 6.727684 5.319472 3.471673 5.897351 0.000000 6.427213 6.670139 3.681189 2.828201 6.663153 4.044020 1.457897 6.171876 7.751842 6.635760 5.319413 8.011435 2.432241 0.000000 5.253824 2.401861 6.013756 8.075961 2.100248 4.622996 6.617500 2.529295 1.087362 3.388808 4.035305 4.703763 6.909178 7.816490 0.000000 5.744185 3.699272 6.229839 8.172679 2.090073 4.882474 6.657225 3.223307 1.091876 2.631238 4.469421 5.322722 7.019168 7.777616 1.778443 0.000000 5.164510 3.341466 6.443747 8.579604 2.107452 5.179846 7.415692 3.028461 1.094533 2.846900 4.348128 4.222104 7.496187 8.702127 1.779503 1.779222 0.000000 4.745334 4.275575 4.755299 6.473986 2.101933 3.720072 5.277110 3.182250 2.785108 1.093063 3.575040 4.903365 5.457243 6.403161 3.678764 2.502811 3.332537 0.000000 3.137655 3.851446 3.557833 5.429336 2.117542 2.794417 4.788474 2.621137 3.408979 1.086997 2.381721 3.535044 4.541136 6.100749 4.206472 3.669058 3.774472 1.771075 0.000000 4.246836 4.229211 5.259475 7.196557 2.095124 4.323909 6.408344 3.182054 2.684591 1.093459 3.651405 3.838095 6.275373 7.689798 3.720566 2.851652 2.627678 1.778244 1.771862 0.000000 2.362081 4.337559 5.156824 7.067707 4.525758 4.902174 7.334896 4.019016 5.394252 4.744981 3.712413 1.090974 6.535270 8.773837 5.729094 6.329411 5.118442 5.828733 4.368302 4.626431 0.000000 2.445613 2.739998 4.909123 7.023878 3.486114 4.251348 6.790787 2.773646 4.162371 4.225638 3.000812 1.089081 6.256623 8.235463 4.245867 5.202427 4.010830 5.262463 4.131890 4.303320 1.778492 0.000000 2.445386 3.511919 4.847562 6.947616 2.976976 4.213434 6.753736 2.891484 3.805213 3.106008 2.992941 1.089926 6.197382 8.202726 4.339725 4.660677 3.515115 4.198362 2.968312 2.895434 1.776084 1.797980 0.000000 4.799468 4.581701 2.469697 3.155250 4.552890 2.144457 1.010143 4.050721 5.632621 4.712450 3.391319 6.165923 2.020298 2.154864 5.688483 5.748087 6.579365 4.592317 4.306704 5.793460 7.043843 6.307966 6.293650 0.000000 6.784623 7.082027 4.058174 2.893307 7.373544 4.577609 2.112509 6.722316 8.470072 7.464121 5.811723 8.427501 2.774724 1.092774 8.443222 8.583590 9.413062 7.325123 6.895645 8.518200 9.135413 8.594768 8.743528 2.856034 0.000000 6.819410 7.416536 4.052646 2.842167 7.152485 4.583069 2.109749 6.781216 8.293736 6.907363 5.835785 8.447141 2.752183 1.092270 8.479108 8.257524 9.205834 6.615626 6.295670 7.913207 9.157594 8.792765 8.573666 2.887668 1.776549 0.000000 7.013072 6.755422 4.392921 3.876559 6.701519 4.437327 2.073562 6.314451 7.632756 6.746004 5.701039 8.466310 3.304952 1.089195 7.638835 7.547152 8.644396 6.381324 6.371104 7.821192 9.311420 8.610946 8.586543 2.317027 1.776657 1.776066 0.000000 C7H13N3O3S 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 0 206.1581999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;5;6;7;2;3;4;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8519,2.0872,.0771;1.968,-.5529,-1.8274;-1.6357,.8088,.1161;-3.8105,1.1215,.399;2.2093,-1.3028,.3208;-.6362,-.1579,-.1854;-3.0976,-.9695,-.1793;1.6472,-.551,-.636;3.2954,-2.22,-.022;1.8996,-1.1969,1.746;.5227,.3823,-.2123;2.6829,2.1187,.0036;-2.9325,.3207,.1199;-4.4263,-1.5678,-.2232;3.2955,-2.4145,-1.0918;3.1508,-3.1585,.5171;4.2591,-1.7892,.2673;1.5073,-2.1492,2.1122;1.1628,-.4208,1.9367;2.813,-.9562,2.2969;2.9537,3.1593,.1882;3.0406,1.8223,-.9814;3.1163,1.4944,.7848;-2.2799,-1.5172,-.4071;-5.0436,-1.0959,-.9916;-4.9289,-1.4688,.7416;-4.3141,-2.6255,-.4579; 0.9177375 0.3425255 0.2828799 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= 671 RedAO= T EigKep= 3.67D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 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= 748 748 748 748 748 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1062.93091275816 -1062.97938249945 -0.048469741294 -1062.97932546554 0.000057033914 -1062.97971078585 -0.000385320311 -1062.97976159506 -0.000050809218 -1062.97976515739 -0.000003562324 -1062.97976578156 -0.000000624170 -1062.97976582285 -0.000000041289 -1062.97976583043 -0.000000007582 -1062.97976583056 -0.000000000128 -1062.97976583075 -0.000000000193 -1062.97976583076 -0.000000000013 -1062.97976583 12 1.059487002639e+03 -4.600484029514e+03 1.428378409579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245567607 LenY= 4244996827 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. PT9549.800S 2023-10-16T14:28:44.000 -88.87974 -19.20373 -19.11131 -19.10807 -14.38491 -14.36850 -14.34724 -10.32774 -10.29836 -10.26383 -10.20535 -10.20006 -10.19951 -10.19878 -7.96409 -5.92762 -5.92388 -5.91918 -1.13725 -1.06108 -1.04527 -0.95728 -0.93897 -0.90833 -0.80451 -0.73783 -0.72492 -0.71300 -0.68190 -0.64424 -0.59459 -0.56767 -0.54054 -0.52814 -0.49683 -0.49483 -0.48588 -0.47499 -0.45632 -0.44489 -0.44223 -0.43448 -0.42700 -0.41425 -0.41099 -0.40810 -0.39906 -0.39854 -0.39168 -0.38447 -0.35698 -0.32466 -0.31372 -0.30410 -0.28058 -0.27477 -0.26653 -0.25208 -0.04010 -0.02440 -0.00196 0.00356 0.01860 0.02170 0.02668 0.03367 0.03485 0.03976 0.04627 0.04864 0.05070 0.05476 0.05862 0.05926 0.06675 0.07293 0.07559 0.07950 0.08091 0.08454 0.09358 0.09801 0.10410 0.11327 0.11469 0.11585 0.12211 0.12481 0.13236 0.13882 0.14068 0.14613 0.15262 0.15798 0.16086 0.16224 0.17238 0.17603 0.18137 0.18249 0.18460 0.18601 0.19124 0.19783 0.20503 0.20675 0.20880 0.21173 0.22210 0.22398 0.22918 0.23779 0.24021 0.24262 0.24732 0.25278 0.25558 0.26071 0.26638 0.26678 0.27111 0.28028 0.28326 0.28503 0.29054 0.29610 0.30401 0.30760 0.31197 0.31559 0.31738 0.32099 0.32908 0.33136 0.33313 0.33846 0.34691 0.35401 0.35645 0.35878 0.36150 0.37211 0.37626 0.38237 0.38294 0.39252 0.40424 0.40644 0.41808 0.42017 0.42948 0.43689 0.44247 0.44983 0.45765 0.46567 0.47286 0.47397 0.48183 0.48847 0.49303 0.50104 0.50550 0.51232 0.51772 0.52594 0.53015 0.53528 0.53837 0.54758 0.55640 0.56214 0.56757 0.57453 0.58591 0.59022 0.59230 0.59909 0.60784 0.61266 0.61591 0.63061 0.63651 0.64313 0.64807 0.65032 0.65399 0.67140 0.67241 0.67572 0.67914 0.68495 0.69006 0.69673 0.70485 0.70575 0.71775 0.71875 0.73599 0.73915 0.74773 0.75196 0.75855 0.76807 0.76872 0.78886 0.79367 0.80034 0.80318 0.80864 0.82664 0.83081 0.83994 0.84915 0.85485 0.86034 0.86521 0.87302 0.87436 0.88326 0.88806 0.89599 0.90061 0.91117 0.92367 0.92814 0.93187 0.94599 0.95630 0.96371 0.96799 0.98734 0.99274 0.99956 1.00451 1.01430 1.02084 1.02816 1.03465 1.04930 1.05205 1.05618 1.06639 1.06775 1.07232 1.08262 1.08906 1.09536 1.09727 1.10143 1.11028 1.11496 1.11838 1.12248 1.13277 1.13986 1.14256 1.14380 1.15170 1.16563 1.17138 1.17226 1.18334 1.19426 1.20193 1.21650 1.22304 1.22872 1.23250 1.23819 1.24848 1.25119 1.25550 1.26272 1.27053 1.27506 1.28012 1.28526 1.29921 1.30481 1.31860 1.32876 1.33927 1.35275 1.36037 1.36471 1.38013 1.38383 1.38867 1.39269 1.40623 1.41355 1.41711 1.42859 1.43235 1.44815 1.45632 1.47220 1.47793 1.48365 1.50189 1.50332 1.51510 1.53046 1.54263 1.55096 1.56558 1.56960 1.60133 1.62218 1.64688 1.64873 1.66971 1.68470 1.69380 1.72467 1.73230 1.73997 1.75750 1.76096 1.76622 1.78472 1.80498 1.81717 1.82630 1.83830 1.85041 1.85833 1.86259 1.87401 1.88496 1.90137 1.91733 1.92668 1.93596 1.95619 1.96782 1.97926 1.98628 2.00406 2.00715 2.03788 2.04841 2.06212 2.07805 2.10104 2.10701 2.10952 2.11138 2.12083 2.12311 2.13293 2.13885 2.16286 2.17040 2.17720 2.20207 2.22450 2.23096 2.25474 2.26823 2.28826 2.31810 2.35255 2.38260 2.38609 2.39426 2.42003 2.43682 2.45354 2.45710 2.49366 2.50838 2.52662 2.53240 2.56226 2.57728 2.61338 2.62980 2.66525 2.69380 2.70373 2.72348 2.73114 2.75202 2.76185 2.79088 2.80778 2.81997 2.83379 2.84114 2.84925 2.86599 2.87152 2.89246 2.90825 2.91719 2.92771 2.93517 2.94306 2.95675 2.96732 2.97300 2.98873 3.00230 3.00859 3.03164 3.04246 3.07000 3.07517 3.09306 3.10448 3.12984 3.14017 3.14279 3.15321 3.16949 3.19275 3.21319 3.22316 3.23109 3.24122 3.25399 3.26022 3.27493 3.28662 3.29585 3.30695 3.33356 3.34224 3.35223 3.35565 3.37346 3.38163 3.38470 3.39079 3.41147 3.42470 3.45165 3.47961 3.49212 3.49438 3.50856 3.51387 3.51770 3.52346 3.53895 3.56858 3.57906 3.58908 3.60663 3.61269 3.63222 3.64454 3.66086 3.68909 3.69536 3.70408 3.72747 3.73478 3.74734 3.76055 3.77213 3.78849 3.81072 3.84019 3.84387 3.89324 3.90761 3.92058 3.93642 3.95047 3.97030 4.00159 4.00588 4.03053 4.04565 4.06516 4.07444 4.10720 4.11391 4.13757 4.15416 4.17191 4.19106 4.20673 4.21787 4.22578 4.22919 4.25083 4.25812 4.26410 4.27399 4.28336 4.29514 4.31996 4.32111 4.33639 4.35016 4.37241 4.37510 4.39007 4.39474 4.39769 4.41199 4.42212 4.43117 4.46289 4.47104 4.48892 4.50443 4.52581 4.53874 4.56113 4.57258 4.59413 4.60556 4.62567 4.63112 4.65839 4.69471 4.73161 4.73989 4.77000 4.78845 4.80744 4.81733 4.84387 4.86178 4.86643 4.88520 4.89596 4.90531 4.95155 4.96352 5.02285 5.04809 5.08282 5.10102 5.11025 5.11930 5.13397 5.17257 5.18609 5.20173 5.23091 5.27059 5.36201 5.37594 5.39242 5.43952 5.47473 5.51595 5.52298 5.55740 5.56769 5.59467 5.60757 5.63143 5.63915 5.67579 5.69542 5.70728 5.72616 5.75294 5.76793 5.77235 5.78883 5.80512 5.81900 5.82665 5.84049 5.91136 5.91253 5.91529 5.98132 6.10482 6.15012 6.21359 6.28851 6.30687 6.31355 6.70420 6.72206 6.78700 6.89453 6.95896 7.10488 7.17427 7.18583 7.21470 7.24443 7.25516 7.30036 7.30583 7.33968 7.35309 7.36848 7.37130 7.37971 7.40886 7.41414 7.48452 7.59528 7.66089 7.67326 7.77409 7.78687 7.84392 7.87224 7.92303 7.93409 7.93707 7.95298 7.95700 8.02078 8.03851 8.04985 8.12953 8.16581 8.24277 8.31510 8.40789 8.60752 10.27697 10.36002 10.44384 10.51861 10.57814 10.61404 10.64364 10.77392 10.83960 11.02075 11.15041 11.20195 11.22982 11.32925 11.41168 14.36242 14.37391 14.41140 14.43302 14.45175 14.45964 14.48189 14.66960 14.68388 14.74564 14.82342 14.98352 15.08258 15.09951 15.19148 17.47674 17.94254 17.97965 24.16871 24.36378 24.36779 24.38695 24.87685 25.16572 25.17081 36.14093 36.16569 36.23065 50.22332 50.44802 50.46606 189.55585 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 S O O O N N N C C C C C C C H H H H H H H H H H H H H -0.277033 -0.864112 -0.393880 -0.837792 -0.539794 -0.601259 -0.746613 0.863155 -0.146957 -0.242499 0.672913 -0.502147 1.285060 -0.066894 0.173621 0.157253 0.160562 0.163860 0.188856 0.168116 0.185563 0.231670 0.212811 0.285386 0.159477 0.159292 0.151386 -0.00000 6.8734 -5.6927 3.9782 9.7712 -85.2009 -81.8851 -96.6343 18.8156 16.0060 -4.5445 2.7059 6.0217 -8.7275 18.8156 16.0060 -4.5445 79.5048 -20.5105 23.2685 32.0938 -75.8148 2.5186 -11.2150 -3.0819 0.5761 -4.8953 -3557.9012 -1132.0950 -442.4768 267.9341 128.9654 56.4298 1.8150 40.9634 -17.0485 -705.4934 -681.0663 -275.3610 -25.2371 21.6796 0.4562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-321 VALENTIN 2023-10-16T00:00:00.000 0 Single Point Oxamyl/ CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1062.9797658 RMSD=2.003e-09 Dipole=-2.9074807,-2.4280079,-0.6555573 Quadrupole=-1.0067271,6.5633463,-5.5566192,-7.3115294,16.6484658,-3.7013413 PG=C01 [X(C7H13N3O3S1)] 0 -0.6665414307 1.9256216111 -0.8698757165 0 -2.0622969921 0.4031595194 1.8826930949 0 1.6770193093 0.5227043936 -0.2669806669 0 3.8745956821 0.4947152543 -0.5455734253 0 -2.3626064964 -1.1315343788 0.2124119167 0 0.5813485223 -0.1425377904 0.350553702 0 2.9464035965 -1.1054748175 0.7935126624 0 -1.7337701278 -0.1093992773 0.8096048704 0 -3.5397051874 -1.7270798999 0.8433776179 0 -2.0326923425 -1.6438558498 -1.1168824466 0 -0.5162541271 0.4642767468 0.1000317261 0 -2.4851516096 2.1499901936 -0.9049465564 0 2.916866396 -0.0398653632 -0.0096921364 0 4.2064050083 -1.751635368 1.1404077926 0 -3.5680112095 -1.4680681017 1.8990608586 0 -3.4879766269 -2.8126012964 0.7377321036 0 -4.4518964372 -1.3661351861 0.3579610266 0 -1.7373225691 -2.6939302002 -1.0469777952 0 -1.2186874012 -1.0829298145 -1.5688998732 0 -2.912249961 -1.5667479532 -1.7619294501 0 -2.6463689978 3.0450267393 -1.5075597791 0 -2.8790271662 2.3141862508 0.0970511772 0 -2.9742716419 1.3036411355 -1.3870176265 0 2.0751453707 -1.4364333467 1.1830810015 0 4.8628099032 -1.0656889518 1.68148614 0 4.7239184477 -2.1001515394 0.2438757308 0 3.9844449867 -2.6070690677 1.7770498227