Gaussian 16 GINC-BELVIS18 APULGAR Optimization octhilinone CONF17 water EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 58 58 430 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H19NOS)] C1[X(C11H19NOS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 194.18879999999996 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.995,-.006,1.0439;-2.0939,.5342,-2.5728;-2.4235,-.3958,-.5019;1.8791,-1.0068,.4556;.5691,-.7885,-.2898;2.9305,.0459,.1312;-.4773,-1.8423,.0407;4.2431,-.1661,.8733;-1.7772,-1.6777,-.7308;5.2962,.8849,.5473;6.6034,.6625,1.292;-2.4935,.6256,-1.4135;-3.1109,1.7771,-.7769;-3.4131,1.5669,.5141;2.2729,-2.0006,.2171;1.6867,-1.0075,1.5341;.7556,-.7904,-1.3688;.1851,.2081,-.0481;2.5348,1.039,.3705;3.1197,.0475,-.9479;-.6772,-1.847,1.1173;-.0916,-2.8378,-.1951;4.6382,-1.16,.6358;4.0548,-.1659,1.9526;-2.4767,-2.4775,-.4816;-1.5935,-1.7402,-1.8027;5.4853,.8857,-.5306;4.9032,1.8779,.7862;7.3436,1.4238,1.0422;6.4543,.6923,2.3731;7.0373,-.3092,1.0483;-3.2915,2.7003,-1.3056;-3.8729,2.2553,1.2077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013613/Gau-11960.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013613/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 octhilinone CONF17 water 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.6936 1.7116 1.2296 1.4537 1.3709 1.5229 1.5228 1.0953 1.0955 1.5214 1.095 1.095 1.5227 1.0955 1.0955 1.5205 1.0951 1.0933 1.5231 1.0956 1.0957 1.0913 1.0893 1.5208 1.0944 1.0944 1.0908 1.0918 1.0917 1.4535 1.3424 1.0791 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 9 12 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 32 13 33 33 90.6512 119.7818 114.7236 125.1026 112.9896 109.4341 109.3227 109.4233 109.3585 106.0781 112.707 109.6044 108.9049 109.2711 109.9552 106.1887 113.2751 109.3112 109.2748 109.3374 109.3534 106.0333 113.7507 110.002 109.9486 110.0763 106.9029 105.8185 113.3078 109.3588 109.385 109.2809 109.2451 106.0032 113.3047 108.9833 106.2904 110.6549 110.4176 106.9061 112.8695 109.3181 109.3341 109.5078 109.5411 106.0405 111.6581 111.3155 111.2503 107.4831 107.485 107.4322 123.7066 127.5844 108.7074 113.1272 122.291 124.5801 112.7468 119.4005 127.8519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 33 174.985 1.8086 -0.743 178.9675 -64.2557 59.4101 174.303 108.164 -128.1702 -13.2773 178.1364 -2.2812 5.3776 -175.04 -179.9095 58.1645 -57.6088 57.899 -64.027 -179.8003 -57.8815 -179.8075 64.4192 179.9923 57.8051 -57.8265 -57.8102 -179.9974 64.371 57.9844 -64.2028 -179.8343 -177.7989 58.195 -57.955 -55.6848 -179.6909 64.1591 60.4933 -63.5128 -179.6629 179.889 57.7173 -57.9663 -57.9384 179.8898 64.2063 57.7515 -64.4202 179.8963 -59.2221 178.0325 59.8723 64.7438 -58.0016 -176.1618 179.2247 56.4794 -61.6809 -179.9121 -57.7777 57.8994 -57.6969 64.4375 -179.8855 57.8653 179.9997 -64.3233 179.8464 -60.026 59.7609 57.8186 177.9462 -62.2668 -58.0814 62.0462 -178.1668 -178.7468 0.7947 1.6915 -178.7669 -0.4166 179.9028 -179.946 0.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 444 A 430 A 670 444 984.3037668909 33 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= 430 RedAO= T EigKep= 3.61D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Berny optimization. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00365 0.00436 0.00461 0.00466 0.00476 0.00490 0.00496 0.00712 0.01729 0.02110 0.02502 0.02826 0.03522 0.03530 0.03540 0.03551 0.03581 0.03595 0.04474 0.04853 0.04883 0.04887 0.04898 0.04908 0.04991 0.05020 0.05279 0.05536 0.05614 0.08452 0.08469 0.08498 0.08516 0.08537 0.08627 0.09863 0.12252 0.12277 0.12303 0.12314 0.12340 0.12397 0.13047 0.14543 0.15925 0.15992 0.16000 0.16094 0.21334 0.21879 0.21911 0.21917 0.21923 0.22639 0.23343 0.23696 0.24004 0.25030 0.26443 0.28181 0.30074 0.30100 0.30107 0.30259 0.30342 0.32174 0.33566 0.34167 0.34175 0.34185 0.34186 0.34193 0.34212 0.34235 0.34276 0.34294 0.34313 0.34444 0.34476 0.34604 0.34610 0.34738 0.34776 0.34864 0.35502 0.35988 0.36117 0.38275 0.40537 0.46820 0.54684 0.85933 -1.56257108e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.25118 3.27368 2.35524 2.77782 2.61115 2.89249 2.89315 2.07397 2.07422 2.89095 2.07232 2.07239 2.89313 2.07437 2.07432 2.89105 2.07173 2.07013 2.89410 2.07475 2.07484 2.06385 2.06058 2.89177 2.07285 2.07285 2.06783 2.06964 2.06960 2.74912 2.54847 2.04130 2.04363 1.57801 2.10244 1.98983 2.17234 1.97671 1.90737 1.90580 1.90765 1.90657 1.85585 1.96882 1.91271 1.90340 1.90765 1.91108 1.85682 1.97896 1.90553 1.90649 1.90685 1.90678 1.85515 1.98667 1.91484 1.92040 1.91127 1.86817 1.85765 1.98136 1.90695 1.90702 1.90495 1.90475 1.85454 1.97572 1.89241 1.84056 1.93595 1.93417 1.88024 1.97174 1.90489 1.90466 1.91176 1.91169 1.85546 1.94729 1.93748 1.93729 1.88053 1.88043 1.87795 2.14936 2.22461 1.90919 1.97907 2.12375 2.18031 1.96723 2.07377 2.24212 2.98840 0.04368 -0.01908 3.11197 -1.16742 0.98851 2.99844 1.75571 -2.37154 -0.36161 3.09524 -0.05473 0.15961 -2.99037 -3.12511 1.02842 -0.99773 1.02689 -1.10277 -3.12891 -0.99646 -3.12612 1.13092 -3.13757 1.01526 -1.00661 -1.00655 -3.13690 1.12441 1.01739 -1.11296 -3.13483 -3.13341 1.00139 -1.03676 -1.00091 3.13389 1.09574 1.02673 -1.12165 3.12338 -3.13683 1.01578 -1.00646 -1.00721 -3.13779 1.12316 1.01556 -1.11502 -3.13725 -0.99235 -3.12415 1.07135 1.15798 -0.97382 -3.06150 -3.11819 1.03319 -1.05449 -3.14050 -1.00922 1.01166 -1.00880 1.12248 -3.13983 1.01106 -3.14085 -1.11997 -3.14126 -1.04348 1.04439 1.01450 3.11229 -1.08303 -1.01418 1.08360 -3.11172 -3.11036 0.02116 0.04007 -3.11159 -0.00853 -3.13833 -3.13967 0.01372 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 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0.00009 0.00007 0.00012 0.00010 0.00008 0.00012 0.00010 0.00008 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 3.25118 3.27368 2.35525 2.77783 2.61113 2.89249 2.89316 2.07397 2.07421 2.89095 2.07232 2.07239 2.89313 2.07437 2.07432 2.89105 2.07172 2.07013 2.89410 2.07474 2.07483 2.06385 2.06057 2.89178 2.07285 2.07285 2.06783 2.06964 2.06960 2.74911 2.54847 2.04130 2.04363 1.57801 2.10243 1.98982 2.17234 1.97671 1.90738 1.90580 1.90765 1.90656 1.85585 1.96883 1.91271 1.90339 1.90765 1.91108 1.85682 1.97896 1.90553 1.90649 1.90685 1.90678 1.85515 1.98666 1.91484 1.92040 1.91129 1.86817 1.85765 1.98136 1.90695 1.90702 1.90495 1.90475 1.85454 1.97572 1.89242 1.84053 1.93596 1.93415 1.88026 1.97174 1.90489 1.90466 1.91176 1.91168 1.85547 1.94729 1.93748 1.93729 1.88053 1.88043 1.87796 2.14937 2.22459 1.90920 1.97907 2.12376 2.18031 1.96723 2.07374 2.24216 2.98836 0.04374 -0.01913 3.11195 -1.16714 0.98881 2.99876 1.75589 -2.37135 -0.36140 3.09521 -0.05478 0.15967 -2.99032 -3.12499 1.02854 -0.99760 1.02701 -1.10264 -3.12879 -0.99635 -3.12600 1.13104 -3.13753 1.01530 -1.00657 -1.00650 -3.13685 1.12446 1.01743 -1.11292 -3.13479 -3.13342 1.00136 -1.03679 -1.00091 3.13386 1.09572 1.02672 -1.12168 3.12335 -3.13677 1.01583 -1.00640 -1.00716 -3.13774 1.12321 1.01561 -1.11498 -3.13721 -0.99224 -3.12407 1.07142 1.15810 -0.97372 -3.06142 -3.11806 1.03330 -1.05440 -3.14049 -1.00921 1.01168 -1.00879 1.12249 -3.13981 1.01107 -3.14083 -1.11995 -3.14126 -1.04348 1.04439 1.01450 3.11229 -1.08303 -1.01419 1.08360 -3.11172 -3.11036 0.02117 0.04008 -3.11156 -0.00850 -3.13832 -3.13966 0.01371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001323 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.985830e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.7204 1.7324 1.2463 1.47 1.3818 1.5306 1.531 1.0975 1.0976 1.5298 1.0966 1.0967 1.531 1.0977 1.0977 1.5299 1.0963 1.0955 1.5315 1.0979 1.098 1.0921 1.0904 1.5303 1.0969 1.0969 1.0942 1.0952 1.0952 1.4548 1.3486 1.0802 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 9 12 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 32 13 33 33 90.4133 120.4611 114.0089 124.4661 113.2573 109.2842 109.1942 109.3003 109.2383 106.3323 112.8048 109.5902 109.0567 109.3006 109.4968 106.388 113.3858 109.1791 109.2339 109.2546 109.2507 106.292 113.8277 109.7121 110.0311 109.5079 107.0383 106.4355 113.5234 109.2604 109.2639 109.1456 109.1343 106.2573 113.2007 108.427 105.4561 110.9218 110.8197 107.7299 112.9722 109.142 109.1293 109.5359 109.5315 106.3103 111.5714 111.0095 110.9986 107.7462 107.7405 107.5988 123.149 127.4606 109.3883 113.3923 121.6821 124.9228 112.7142 118.8184 128.4641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 171.223 2.5029 -1.0931 178.3028 -66.8885 56.6373 171.7979 100.5949 -135.8793 -20.7186 177.3444 -3.1359 9.1447 -171.3356 -179.0558 58.9239 -57.1658 58.8364 -63.1839 -179.2736 -57.093 -179.1133 64.7969 -179.7697 58.1702 -57.6746 -57.6709 -179.731 64.4242 58.2922 -63.768 -179.6127 -179.5311 57.3753 -59.4021 -57.3478 179.5587 62.7812 58.8275 -64.2661 178.9565 -179.727 58.1997 -57.6656 -57.7089 -179.7823 64.3524 58.1873 -63.8861 -179.7514 -56.8574 -179.0008 61.384 66.3475 -55.7959 -175.4111 -178.6589 59.1977 -60.4175 -179.9373 -57.824 57.9641 -57.8002 64.3131 -179.8988 57.9293 -179.9574 -64.1693 -179.9811 -59.7867 59.8392 58.1268 178.3211 -62.053 -58.1084 62.0859 -178.2882 -178.2107 1.2124 2.2959 -178.281 -0.4887 -179.8129 -179.89 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0294253361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.995,-.006,1.044;-2.094,.5342,-2.5728;-2.4235,-.3958,-.5019;1.8791,-1.0068,.4556;.5691,-.7885,-.2898;2.9305,.0459,.1312;-.4773,-1.8423,.0407;4.2431,-.1661,.8733;-1.7772,-1.6777,-.7308;5.2962,.8848,.5473;6.6034,.6625,1.292;-2.4935,.6256,-1.4135;-3.1109,1.7771,-.7769;-3.4131,1.5669,.5141;2.2729,-2.0006,.2171;1.6867,-1.0075,1.5341;.7556,-.7904,-1.3688;.1851,.2081,-.0481;2.5348,1.039,.3705;3.1197,.0475,-.9479;-.6772,-1.847,1.1173;-.0916,-2.8378,-.1951;4.6382,-1.16,.6358;4.0548,-.1659,1.9526;-2.4767,-2.4775,-.4816;-1.5935,-1.7402,-1.8027;5.4853,.8857,-.5306;4.9032,1.8779,.7862;7.3436,1.4238,1.0422;6.4543,.6923,2.3732;7.0373,-.3092,1.0483;-3.2915,2.7003,-1.3056;-3.8729,2.2553,1.2077; 0.000000 3.766215 0.000000 1.693629 2.293868 0.000000 5.010429 5.227860 4.449949 0.000000 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4.434353 4.772008 7.690712 7.919447 3.133014 2.592043 9.936862 9.464193 3.077287 2.523264 1.768453 0.000000 10.087833 9.698964 9.612198 5.269064 6.660798 4.245254 7.781788 2.817356 9.155727 2.177671 1.095186 9.776796 10.346077 10.530779 5.152170 5.449622 6.788860 6.998766 4.769956 4.432957 7.897773 7.729264 2.591423 3.135018 9.946060 9.294358 2.522945 3.077127 1.768372 1.767547 0.000000 3.621696 2.781103 3.330680 6.415582 5.151497 6.662724 5.461895 8.098062 4.686333 8.682410 10.153896 2.221236 1.080211 2.157189 7.281459 6.652708 5.194931 4.267915 6.005851 6.687390 5.744866 6.447902 8.799324 8.293933 5.363511 4.787499 8.699147 8.189588 10.668466 10.337586 10.748397 0.000000 2.444730 4.546753 3.500192 6.591388 5.550469 7.118631 5.476316 8.361306 4.904059 9.147660 10.459641 3.393377 2.191476 1.081443 7.504982 6.391132 6.077235 4.639456 6.427065 7.530195 5.241965 6.537382 9.100900 8.210816 5.264528 5.528042 9.469424 8.619264 11.091211 10.369145 11.090618 2.639979 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0366,-.0567,-1.4801;-2.4507,-.4854,2.254;-2.6657,.4108,.1335;1.7333,1.0223,-.1931;.3209,.8342,.3658;2.7216,-.0423,.2906;-.6632,1.8897,-.1421;4.1367,.1463,-.2623;-2.0806,1.7304,.4113;5.1264,-.9208,.2144;6.5368,-.7195,-.3443;-2.7328,-.623,1.0479;-3.1817,-1.8331,.3766;-3.3704,-1.6715,-.9489;2.1048,2.0162,.0873;1.6926,1.0062,-1.2899;.3519,.8651,1.4615;-.0415,-.1647,.0946;2.3506,-1.0351,.0049;2.7571,-.0308,1.3876;-.6936,1.87,-1.2378;-.3189,2.8905,.1404;4.5094,1.1378,.0268;4.1008,.1393,-1.3596;-2.746,2.4954,.0055;-2.0858,1.8278,1.4973;5.1618,-.9145,1.3107;4.7548,-1.9111,-.0761;7.2242,-1.4937,.01;6.5337,-.7515,-1.4391;6.9435,.2515,-.0425;-3.3304,-2.7581,.9142;-3.7006,-2.4014,-1.6753; 1.1081066 0.1987557 0.1951022 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= 439 439 439 439 439 MxSgAt= 33 MxSgA2= 33. 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= 430 RedAO= T EigKep= 3.53D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 440 439 439 439 440 MxSgAt= 33 MxSgA2= 33. 1 -6.60015926e-02 3.51390156e-01 -2.32512297e+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 28 29 30 31 32 33 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002735466 -0.004957971 0.014614029 0.007843326 -0.002248561 -0.021618241 0.001033602 -0.005657514 -0.002018940 0.000076795 -0.001039386 0.000947944 -0.000176975 0.001686601 -0.000911056 -0.000194086 0.001024690 -0.000886294 0.001243379 -0.002952537 0.001545410 0.000167834 -0.001002126 0.000872351 0.000659820 -0.007838366 -0.003379173 0.000312925 0.001635954 -0.001145958 0.003291738 0.000283340 0.001256121 -0.007022079 0.008896463 0.012659403 0.000429305 0.003585021 -0.005122995 -0.004059863 0.008020778 0.003700726 0.000603447 -0.001335987 -0.000650456 -0.000405189 0.000214844 0.001497297 0.000217795 -0.000199013 -0.001326513 -0.001319839 0.000957891 0.000151835 -0.000618546 0.001361886 0.000592134 0.000397441 -0.000225093 -0.001520011 -0.000489093 0.000512977 0.000931446 0.000868355 -0.001288931 -0.000632374 0.000686352 -0.001382671 -0.000617214 -0.000368858 0.000240190 0.001577301 -0.001239582 -0.000573684 0.000772629 0.000076052 0.001061579 -0.001032109 0.000151239 -0.000305646 -0.001819498 -0.000902493 0.001486296 0.000590107 0.001626083 0.001750657 -0.000601531 -0.000729814 0.000034698 0.002267498 0.000649029 -0.002217400 -0.000680906 0.000322733 0.000322270 -0.001113312 -0.000395362 0.000148752 0.001100350 0.021618241 0.003770215 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -959.002691606803 -959.002692380087 -0.000000773284 -959.002692385329 -0.000000005242 -959.002692391058 -0.000000005730 -959.002692392353 -0.000000001294 -959.002692392395 -0.000000000042 -959.002692392409 -0.000000000014 -959.002692392 7 9.558345438147e+02 -4.212172848526e+03 1.316298248858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 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) PT27939.300S 2022-07-19T15:00:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.196035 -0.543228 0.091088 -0.380986 0.030619 -0.044250 -0.127256 -0.347896 -0.745740 -0.256452 -0.661464 0.001522 0.024457 -0.347668 0.154378 0.152193 0.157432 0.172403 0.146833 0.147209 0.175592 0.174138 0.145280 0.145382 0.207961 0.199368 0.141855 0.141914 0.144560 0.140982 0.140939 0.183382 0.239420 -0.00000 -88.91454 -19.10042 -14.37914 -10.28563 -10.22754 -10.21088 -10.18856 -10.16490 -10.15594 -10.15448 -10.15348 -10.15214 -10.15182 -10.14845 -7.99865 -5.96352 -5.95809 -5.95243 -1.04812 -0.97056 -0.84179 -0.80323 -0.77968 -0.75167 -0.74457 -0.70240 -0.65423 -0.61587 -0.59935 -0.57391 -0.56876 -0.55513 -0.50799 -0.48152 -0.47404 -0.46815 -0.45097 -0.44340 -0.43675 -0.42631 -0.41833 -0.41154 -0.40143 -0.38665 -0.38189 -0.36600 -0.36374 -0.35361 -0.35195 -0.33504 -0.33022 -0.31890 -0.31860 -0.31362 -0.30435 -0.28416 -0.28105 -0.23652 -0.04755 -0.03216 0.00774 0.01790 0.01851 0.02349 0.02937 0.03201 0.03904 0.04357 0.04599 0.04844 0.05256 0.05803 0.06184 0.06716 0.06724 0.07486 0.07960 0.08120 0.08535 0.09062 0.09153 0.09945 0.10023 0.10618 0.10993 0.11385 0.12043 0.12740 0.12937 0.13366 0.13863 0.13979 0.14395 0.14911 0.15300 0.15800 0.16306 0.16645 0.17014 0.17594 0.17938 0.18494 0.18731 0.19008 0.19210 0.19322 0.19653 0.20149 0.20684 0.21143 0.21252 0.21545 0.21857 0.21971 0.22498 0.22729 0.23306 0.23466 0.24127 0.24493 0.24906 0.25389 0.25585 0.25897 0.26116 0.26487 0.26955 0.27905 0.28154 0.28673 0.29044 0.29959 0.30089 0.30943 0.31309 0.31665 0.32274 0.32887 0.33165 0.33481 0.34113 0.34689 0.35119 0.35893 0.36845 0.37219 0.37537 0.39136 0.40249 0.41348 0.41492 0.42323 0.43022 0.43289 0.44878 0.45452 0.48192 0.48892 0.49617 0.50488 0.52299 0.52976 0.53938 0.54767 0.55896 0.56691 0.58032 0.58539 0.59409 0.60803 0.61232 0.61347 0.62983 0.63726 0.64020 0.64968 0.65285 0.66528 0.66974 0.67234 0.67599 0.68155 0.68533 0.69081 0.69326 0.70217 0.70346 0.71054 0.71297 0.72263 0.72959 0.73083 0.74120 0.74775 0.75334 0.76062 0.76355 0.77429 0.77904 0.78584 0.78811 0.79815 0.80046 0.81161 0.81564 0.82458 0.85088 0.86706 0.88075 0.89760 0.91158 0.93498 0.96110 0.96688 0.96914 0.97992 0.99219 1.00950 1.01352 1.01938 1.02900 1.05038 1.05636 1.07267 1.10597 1.11946 1.12992 1.14965 1.18408 1.19505 1.20805 1.22665 1.24807 1.25872 1.26375 1.27012 1.28045 1.28682 1.30214 1.30859 1.35206 1.35219 1.36301 1.40609 1.46788 1.47035 1.47310 1.48363 1.49127 1.51927 1.53780 1.54470 1.56104 1.56877 1.57078 1.57768 1.58100 1.58934 1.59754 1.61247 1.61361 1.61992 1.62313 1.62932 1.64484 1.64559 1.65906 1.67911 1.68290 1.68642 1.70019 1.70773 1.71376 1.72514 1.73098 1.73546 1.74605 1.75007 1.75249 1.76503 1.77190 1.78483 1.79101 1.81814 1.83181 1.83706 1.85850 1.86728 1.88548 1.88939 1.89905 1.90704 1.92212 1.93420 1.93932 1.95730 1.97723 2.01387 2.03114 2.05441 2.07283 2.08620 2.09350 2.12513 2.13133 2.14399 2.15311 2.16444 2.17498 2.20723 2.21507 2.23005 2.24272 2.24374 2.25710 2.28710 2.31187 2.32346 2.34454 2.35102 2.36135 2.37695 2.40656 2.41258 2.42335 2.43728 2.44558 2.46161 2.49056 2.50795 2.51663 2.52740 2.53098 2.54553 2.56014 2.56691 2.58070 2.59864 2.60760 2.61317 2.62475 2.64278 2.65548 2.66529 2.68120 2.69248 2.69777 2.70281 2.71776 2.72292 2.73756 2.74478 2.74503 2.76069 2.77252 2.77568 2.78347 2.79212 2.81137 2.81586 2.82118 2.83367 2.87155 2.91140 2.92298 2.92807 2.93399 2.94474 2.95724 2.96531 2.98745 3.00055 3.02674 3.07991 3.10721 3.12845 3.17158 3.24144 3.27873 3.33382 3.34729 3.40093 3.43501 3.49422 3.49660 3.52689 3.64500 3.77917 3.78966 3.80295 3.81894 3.82032 3.82920 3.84336 3.85267 3.86593 3.88467 3.93794 4.04274 4.07220 4.09321 4.13267 4.19113 4.21360 4.27615 4.34559 4.40264 4.43379 4.93252 5.08993 5.23606 5.76892 7.99044 17.27697 17.41680 17.45286 23.67762 23.86117 23.88180 23.88541 23.90221 23.91314 23.91480 23.93813 23.94434 23.98206 24.18371 35.48190 50.03090 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.198571 -0.549324 0.077234 -0.431950 0.060451 -0.021403 -0.143259 -0.345785 -0.744645 -0.254285 -0.661860 -0.006457 0.022871 -0.341769 0.155627 0.153179 0.160650 0.175934 0.147252 0.147710 0.176159 0.175924 0.145993 0.145830 0.210137 0.201859 0.142614 0.142630 0.145752 0.141876 0.141914 0.186454 0.244115 -0.00000 -1.72343562e-01 2.11537095e-01 -2.37214423e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4381 0.5377 -6.0294 6.0691 -94.4714 -84.3201 -106.0674 3.8759 17.1187 6.1832 0.4816 10.6329 -11.1145 3.8759 17.1187 6.1832 -44.5730 -5.8949 -43.9221 -39.8984 -19.8666 -39.5397 16.2100 1.8919 -2.6720 -14.2262 -6857.3020 -764.6317 -707.9111 91.0287 163.7824 51.9343 14.5429 119.6199 37.3853 -1136.7880 -1256.1360 -231.9064 59.3881 21.7030 9.5767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -959.0026924 5.126E-9 4.357E-6 3.7680949,7.6490323,-11.4171272,-3.2533465,-11.1393123,4.5471869 C01 [X(C11H19N1O1S1)] -0.50189 -0.2715244 2.3185986 0.000002862 -0.000000965 0.000005230 0.000001625 0.000000817 -0.000008506 -0.000001692 0.000013550 -0.000013552 -0.000000185 0.000001194 -0.000000365 -0.000001645 -0.000002341 0.000001808 0.000000555 -0.000000667 0.000000350 -0.000001030 0.000001922 0.000000947 0.000000774 0.000002364 -0.000002875 -0.000000511 -0.000001101 0.000006004 -0.000000355 -0.000000319 -0.000001590 0.000000440 0.000001751 -0.000003403 -0.000004870 -0.000023596 0.000023473 0.000000007 0.000004629 -0.000000010 -0.000001316 0.000003376 -0.000002957 0.000000668 0.000000512 0.000000615 0.000000806 0.000000255 0.000000008 -0.000000809 -0.000001275 0.000000825 0.000001060 0.000000256 -0.000000179 0.000000030 0.000000243 -0.000001244 -0.000000835 0.000000025 -0.000000966 0.000001601 -0.000001467 0.000001808 0.000000575 -0.000000691 0.000002153 0.000000467 0.000001082 -0.000001168 0.000001020 0.000000913 -0.000001492 -0.000000696 -0.000001234 0.000001516 0.000000573 -0.000001573 0.000002469 -0.000000503 0.000000752 -0.000002509 0.000000204 0.000000800 -0.000002806 0.000000853 0.000001364 -0.000003460 0.000001333 0.000001987 -0.000003186 0.000000687 0.000001677 -0.000002834 -0.000001446 -0.000001481 0.000001620 -0.000000247 -0.000002756 0.000004274 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0519,-.0022,1.0634;-1.951,.5218,-2.54;-2.4554,-.428,-.4931;1.8583,-1.0343,.4326;.5369,-.8365,-.3143;2.8977,.045,.1185;-.5018,-1.9073,.0246;4.2225,-.1532,.8597;-1.8285,-1.7384,-.7182;5.2623,.9285,.5529;6.5817,.7175,1.2989;-2.4003,.6282,-1.3823;-2.9467,1.8197,-.7513;-3.3184,1.6243,.5302;2.2718,-2.0198,.1828;1.664,-1.0459,1.5128;.7215,-.8398,-1.3952;.1337,.1542,-.0722;2.4839,1.0292,.3735;3.0868,.0612,-.9627;-.6857,-1.9152,1.1053;-.1148,-2.8997,-.2312;4.6384,-1.136,.6017;4.033,-.1739,1.941;-2.5393,-2.5154,-.4286;-1.6808,-1.8086,-1.7962;5.4512,.9498,-.5274;4.8472,1.9101,.8125;7.3069,1.5023,1.0636;6.4249,.7219,2.3828;7.033,-.2445,1.0336;-3.0246,2.7576,-1.2817;-3.7519,2.3349,1.2207; Gaussian 16 GINC-BELVIS18 APULGAR Optimization octhilinone CONF17 water EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0519,-.0022,1.0634;-1.951,.5218,-2.54;-2.4554,-.428,-.4931;1.8583,-1.0343,.4326;.5369,-.8365,-.3143;2.8977,.045,.1185;-.5018,-1.9073,.0246;4.2225,-.1532,.8597;-1.8285,-1.7384,-.7182;5.2623,.9285,.5529;6.5817,.7175,1.2989;-2.4003,.6282,-1.3823;-2.9467,1.8197,-.7513;-3.3184,1.6243,.5302;2.2718,-2.0198,.1828;1.664,-1.0459,1.5128;.7215,-.8398,-1.3952;.1337,.1542,-.0722;2.4839,1.0292,.3735;3.0868,.0612,-.9627;-.6857,-1.9152,1.1053;-.1148,-2.8997,-.2312;4.6384,-1.136,.6017;4.033,-.1739,1.941;-2.5393,-2.5154,-.4286;-1.6808,-1.8086,-1.7962;5.4512,.9498,-.5274;4.8472,1.9101,.8125;7.3069,1.5023,1.0636;6.4249,.7219,2.3828;7.033,-.2445,1.0336;-3.0246,2.7576,-1.2817;-3.7519,2.3349,1.2207; Optimization octhilinone CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.7204 1.7324 1.2463 1.47 1.3818 1.5306 1.531 1.0975 1.0976 1.5298 1.0966 1.0967 1.531 1.0977 1.0977 1.5299 1.0963 1.0955 1.5315 1.0979 1.098 1.0921 1.0904 1.5303 1.0969 1.0969 1.0942 1.0952 1.0952 1.4548 1.3486 1.0802 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 9 12 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 32 13 33 33 90.4133 120.4611 114.0089 124.4661 113.2573 109.2842 109.1942 109.3003 109.2383 106.3323 112.8048 109.5902 109.0567 109.3006 109.4968 106.388 113.3858 109.1791 109.2339 109.2546 109.2507 106.292 113.8277 109.7121 110.0311 109.5079 107.0383 106.4355 113.5234 109.2604 109.2639 109.1456 109.1343 106.2573 113.2007 108.427 105.4561 110.9218 110.8197 107.7299 112.9722 109.142 109.1293 109.5359 109.5315 106.3103 111.5714 111.0095 110.9986 107.7462 107.7405 107.5988 123.149 127.4606 109.3883 113.3923 121.6821 124.9228 112.7142 118.8184 128.4641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 33 171.223 2.5029 -1.0931 178.3028 -66.8885 56.6373 171.7979 100.5949 -135.8793 -20.7186 177.3444 -3.1359 9.1447 -171.3356 -179.0558 58.9239 -57.1658 58.8364 -63.1839 -179.2736 -57.093 -179.1133 64.7969 -179.7697 58.1702 -57.6746 -57.6709 -179.731 64.4242 58.2922 -63.768 -179.6127 -179.5311 57.3753 -59.4021 -57.3478 179.5587 62.7812 58.8275 -64.2661 178.9565 -179.727 58.1997 -57.6656 -57.7089 -179.7823 64.3524 58.1873 -63.8861 -179.7514 -56.8574 -179.0008 61.384 66.3475 -55.7959 -175.4111 -178.6589 59.1977 -60.4175 -179.9373 -57.824 57.9641 -57.8002 64.3131 -179.8988 57.9293 -179.9574 -64.1693 -179.9811 -59.7867 59.8392 58.1268 178.3211 -62.053 -58.1084 62.0859 -178.2882 -178.2107 1.2124 2.2959 -178.281 -0.4887 -179.8129 -179.89 0.7859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00232 0.00246 0.00271 0.00297 0.00320 0.00337 0.00372 0.00521 0.01426 0.01842 0.02167 0.03208 0.03319 0.03441 0.03491 0.03664 0.03759 0.03770 0.03802 0.03830 0.03869 0.03930 0.03967 0.03994 0.04284 0.04477 0.04531 0.05009 0.05069 0.06888 0.07033 0.07179 0.07290 0.07316 0.07404 0.08216 0.09314 0.09419 0.10023 0.10253 0.10957 0.11952 0.11991 0.12693 0.13310 0.13612 0.13861 0.15656 0.16132 0.16696 0.17374 0.18023 0.18933 0.19401 0.20903 0.22138 0.22337 0.22907 0.23944 0.24140 0.27311 0.27468 0.27660 0.27902 0.28530 0.29390 0.30629 0.31702 0.31756 0.31872 0.31999 0.32045 0.32118 0.32457 0.32557 0.32695 0.32726 0.32878 0.32940 0.33114 0.33355 0.33414 0.33624 0.33990 0.34113 0.35361 0.36642 0.36753 0.37317 0.38431 0.51483 0.66879 Angle between quadratic step and forces= 76.32 degrees. 1 2 0.00031858 0.00000005 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 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.25118 3.27368 2.35524 2.77782 2.61115 2.89249 2.89315 2.07397 2.07422 2.89095 2.07232 2.07239 2.89313 2.07437 2.07432 2.89105 2.07173 2.07013 2.89410 2.07475 2.07484 2.06385 2.06058 2.89177 2.07285 2.07285 2.06783 2.06964 2.06960 2.74912 2.54847 2.04130 2.04363 1.57801 2.10244 1.98983 2.17234 1.97671 1.90737 1.90580 1.90765 1.90657 1.85585 1.96882 1.91271 1.90340 1.90765 1.91108 1.85682 1.97896 1.90553 1.90649 1.90685 1.90678 1.85515 1.98667 1.91484 1.92040 1.91127 1.86817 1.85765 1.98136 1.90695 1.90702 1.90495 1.90475 1.85454 1.97572 1.89241 1.84056 1.93595 1.93417 1.88024 1.97174 1.90489 1.90466 1.91176 1.91169 1.85546 1.94729 1.93748 1.93729 1.88053 1.88043 1.87795 2.14936 2.22461 1.90919 1.97907 2.12375 2.18031 1.96723 2.07377 2.24212 2.98840 0.04368 -0.01908 3.11197 -1.16742 0.98851 2.99844 1.75571 -2.37154 -0.36161 3.09524 -0.05473 0.15961 -2.99037 -3.12511 1.02842 -0.99773 1.02689 -1.10277 -3.12891 -0.99646 -3.12612 1.13092 -3.13757 1.01526 -1.00661 -1.00655 -3.13690 1.12441 1.01739 -1.11296 -3.13483 -3.13341 1.00139 -1.03676 -1.00091 3.13389 1.09574 1.02673 -1.12165 3.12338 -3.13683 1.01578 -1.00646 -1.00721 -3.13779 1.12316 1.01556 -1.11502 -3.13725 -0.99235 -3.12415 1.07135 1.15798 -0.97382 -3.06150 -3.11819 1.03319 -1.05449 -3.14050 -1.00922 1.01166 -1.00880 1.12248 -3.13983 1.01106 -3.14085 -1.11997 -3.14126 -1.04348 1.04439 1.01450 3.11229 -1.08303 -1.01418 1.08360 -3.11172 -3.11036 0.02116 0.04007 -3.11159 -0.00853 -3.13833 -3.13967 0.01372 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 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 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00005 0.00004 -0.00003 -0.00002 0.00033 0.00037 0.00037 0.00023 0.00027 0.00027 -0.00004 -0.00003 0.00006 0.00007 0.00017 0.00017 0.00019 0.00016 0.00016 0.00018 0.00016 0.00016 0.00018 0.00010 0.00010 0.00011 0.00011 0.00010 0.00011 0.00010 0.00010 0.00011 0.00003 0.00000 0.00001 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00010 0.00010 0.00010 0.00013 0.00009 0.00009 0.00015 0.00012 0.00012 0.00014 0.00011 0.00011 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 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 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00005 0.00004 -0.00003 -0.00002 0.00033 0.00037 0.00037 0.00023 0.00027 0.00027 -0.00004 -0.00003 0.00006 0.00007 0.00017 0.00017 0.00019 0.00016 0.00016 0.00018 0.00016 0.00016 0.00018 0.00010 0.00010 0.00011 0.00011 0.00010 0.00011 0.00010 0.00010 0.00011 0.00003 0.00000 0.00001 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 0.00010 0.00010 0.00010 0.00013 0.00009 0.00009 0.00015 0.00012 0.00012 0.00014 0.00011 0.00011 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 3.25120 3.27369 2.35526 2.77783 2.61109 2.89249 2.89315 2.07397 2.07422 2.89095 2.07232 2.07239 2.89313 2.07437 2.07432 2.89105 2.07172 2.07014 2.89410 2.07475 2.07484 2.06385 2.06057 2.89178 2.07285 2.07285 2.06783 2.06964 2.06960 2.74914 2.54846 2.04130 2.04363 1.57801 2.10242 1.98983 2.17235 1.97671 1.90737 1.90580 1.90765 1.90656 1.85585 1.96884 1.91271 1.90339 1.90765 1.91109 1.85681 1.97897 1.90553 1.90649 1.90685 1.90678 1.85514 1.98665 1.91485 1.92040 1.91130 1.86816 1.85763 1.98136 1.90695 1.90702 1.90495 1.90475 1.85454 1.97573 1.89242 1.84054 1.93597 1.93414 1.88024 1.97174 1.90489 1.90466 1.91176 1.91168 1.85546 1.94729 1.93748 1.93729 1.88052 1.88042 1.87795 2.14938 2.22456 1.90921 1.97906 2.12376 2.18032 1.96723 2.07373 2.24217 2.98835 0.04372 -0.01911 3.11195 -1.16709 0.98888 2.99881 1.75594 -2.37127 -0.36134 3.09520 -0.05477 0.15967 -2.99030 -3.12495 1.02858 -0.99755 1.02705 -1.10260 -3.12873 -0.99630 -3.12596 1.13110 -3.13747 1.01536 -1.00650 -1.00644 -3.13679 1.12453 1.01749 -1.11286 -3.13472 -3.13338 1.00139 -1.03675 -1.00087 3.13389 1.09576 1.02676 -1.12166 3.12339 -3.13672 1.01588 -1.00635 -1.00710 -3.13769 1.12327 1.01566 -1.11493 -3.13715 -0.99222 -3.12406 1.07144 1.15813 -0.97371 -3.06138 -3.11804 1.03330 -1.05438 -3.14047 -1.00919 1.01169 -1.00877 1.12251 -3.13980 1.01108 -3.14082 -1.11994 -3.14125 -1.04346 1.04441 1.01451 3.11230 -1.08302 -1.01417 1.08362 -3.11170 -3.11035 0.02119 0.04008 -3.11157 -0.00851 -3.13832 -3.13966 0.01371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001456 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.125442e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 3 14 12 9 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 11 27 28 29 30 31 13 14 32 33 1.7204 1.7324 1.2463 1.47 1.3818 1.5306 1.531 1.0975 1.0976 1.5298 1.0966 1.0967 1.531 1.0977 1.0977 1.5299 1.0963 1.0955 1.5315 1.0979 1.098 1.0921 1.0904 1.5303 1.0969 1.0969 1.0942 1.0952 1.0952 1.4548 1.3486 1.0802 1.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 9 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 3 3 3 7 7 25 8 8 8 11 11 27 10 10 10 29 29 30 2 2 3 12 12 14 1 1 13 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 9 12 12 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 32 32 13 33 33 90.4133 120.4611 114.0089 124.4661 113.2573 109.2842 109.1942 109.3003 109.2383 106.3323 112.8048 109.5902 109.0567 109.3006 109.4968 106.388 113.3858 109.1791 109.2339 109.2546 109.2507 106.292 113.8277 109.7121 110.0311 109.5079 107.0383 106.4355 113.5234 109.2604 109.2639 109.1456 109.1343 106.2573 113.2007 108.427 105.4561 110.9218 110.8197 107.7299 112.9722 109.142 109.1293 109.5359 109.5315 106.3103 111.5714 111.0095 110.9986 107.7462 107.7405 107.5988 123.149 127.4606 109.3883 113.3923 121.6821 124.9228 112.7142 118.8184 128.4641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 14 3 3 1 1 1 12 12 12 1 1 9 9 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 2 2 3 3 12 12 32 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 3 3 14 14 9 9 9 9 9 9 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 9 12 13 33 7 25 26 7 25 26 2 13 2 13 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 3 25 26 3 25 26 3 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 14 32 14 32 1 33 1 171.223 2.5029 -1.0931 178.3028 -66.8885 56.6373 171.7979 100.5949 -135.8793 -20.7186 177.3444 -3.1359 9.1447 -171.3356 -179.0558 58.9239 -57.1658 58.8364 -63.1839 -179.2736 -57.093 -179.1133 64.7969 -179.7697 58.1702 -57.6746 -57.6709 -179.731 64.4242 58.2922 -63.768 -179.6127 -179.5311 57.3753 -59.4021 -57.3478 179.5587 62.7812 58.8275 -64.2661 178.9565 -179.727 58.1997 -57.6656 -57.7089 -179.7823 64.3524 58.1873 -63.8861 -179.7514 -56.8574 -179.0008 61.384 66.3475 -55.7959 -175.4111 -178.6589 59.1977 -60.4175 -179.9373 -57.824 57.9641 -57.8002 64.3131 -179.8988 57.9293 -179.9574 -64.1693 -179.9811 -59.7867 59.8392 58.1268 178.3211 -62.053 -58.1084 62.0859 -178.2882 -178.2107 1.2124 2.2959 -178.281 -0.4887 -179.8129 -179.89 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 444 A 430 A 430 670 444 58 58 981.0581500792 33 33 33 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 -0.0296363889 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.804080 0.000000 1.720449 2.312149 0.000000 5.056942 5.076254 4.453354 0.000000 3.933645 3.603988 3.025381 1.530638 0.000000 6.024292 5.550179 5.408609 1.530990 2.556836 0.000000 3.348369 3.818122 2.504634 2.549197 1.529826 3.921297 0.000000 7.278790 7.079966 6.819101 2.559008 3.927939 1.530979 5.108170 0.000000 2.772164 2.905596 1.469961 3.925868 2.563573 5.120289 1.529876 6.451182 0.000000 8.381694 7.858977 7.905539 3.931278 5.118279 2.561444 6.445631 1.531490 7.681690 0.000000 9.663240 9.358507 9.283952 5.111725 6.446390 3.926499 7.660843 2.552741 8.990612 1.530261 0.000000 2.608394 1.246339 1.381763 4.918703 3.451627 5.537263 3.465981 7.035567 2.523683 7.908943 9.374049 0.000000 2.573704 2.423896 2.315219 5.712717 4.402550 6.169520 4.524464 7.608244 3.729832 8.359627 9.808568 1.454769 0.000000 1.732355 3.537144 2.450304 5.820303 4.651078 6.426764 4.545512 7.754564 3.884078 8.608915 9.971172 2.343691 1.348591 0.000000 5.760846 5.630751 5.033593 1.097498 2.157992 2.158506 2.780348 2.783487 4.207562 4.215794 5.226209 5.593773 6.545778 6.682101 0.000000 4.850831 5.652536 4.623321 1.097628 2.156933 2.157807 2.765405 2.787378 4.201739 4.215193 5.228639 5.263389 5.881901 5.737583 1.756930 0.000000 4.580927 3.210413 3.328072 2.161257 1.096623 2.794624 2.156838 4.220591 2.787210 5.247986 6.635128 3.449795 4.576407 5.108829 2.507190 3.063918 0.000000 3.385522 3.251271 2.686864 2.154450 1.096661 2.772731 2.159377 4.204959 2.801634 5.224336 6.616194 2.891734 3.567062 3.800136 3.059854 2.508879 1.756094 0.000000 5.673124 5.330488 5.222154 2.157107 2.782916 1.097710 4.202283 2.158068 5.239108 2.786053 4.212518 5.205680 5.601909 5.834817 3.062314 2.505260 3.118923 2.547144 0.000000 6.464665 5.298992 5.583483 2.157792 2.779920 1.097684 4.210386 2.157999 5.240073 2.789675 4.214218 5.532249 6.288079 6.760048 2.511320 3.062338 2.567757 3.085832 1.756681 0.000000 3.043062 4.563837 2.810516 2.774930 2.161863 4.201983 1.096310 5.220674 2.159302 6.615962 7.731931 3.949399 4.744414 4.448655 3.099770 2.538254 3.064243 2.518011 4.387643 4.734358 0.000000 4.324120 4.517630 3.414173 2.795245 2.165293 4.227134 1.095468 5.248438 2.126664 6.647111 7.763255 4.358351 5.528432 5.595533 2.577123 3.105246 2.509513 3.068109 4.749264 4.421773 1.755432 0.000000 7.787080 7.485889 7.212609 2.787114 4.213150 2.158290 5.229667 1.097909 6.627676 2.157263 2.774447 7.522776 8.252297 8.422276 2.560753 3.112121 4.406529 4.734047 3.062994 2.507564 5.404316 5.137860 0.000000 7.141114 7.508136 6.934657 2.783057 4.212861 2.158371 5.219403 1.097957 6.623974 2.157153 2.775294 7.285330 7.742086 7.698533 3.098509 2.560503 4.747670 4.400675 2.510847 3.063009 5.098726 5.417903 1.756659 0.000000 2.967279 3.745483 2.090092 4.719504 3.506396 6.034513 2.174071 7.277486 1.092142 8.584243 9.829923 3.288056 4.366164 4.320129 4.875035 4.857581 3.791413 3.794486 6.199984 6.211000 2.479717 2.462691 7.381298 7.368401 0.000000 3.649710 2.461062 2.050391 4.253504 2.838936 5.297586 2.171487 6.681604 1.090410 7.824163 9.177656 2.574308 3.982326 4.458578 4.425427 4.766487 2.621157 3.180701 5.486855 5.188517 3.069347 2.468266 6.792276 7.020514 1.762693 0.000000 8.702785 7.682805 8.025766 4.215129 5.233167 2.785000 6.626117 2.156473 7.762515 1.096905 2.160440 7.904414 8.445750 8.858803 4.408110 4.742160 5.130834 5.395922 3.102042 2.563090 6.966715 6.773977 2.507188 3.060544 8.710035 7.751365 0.000000 8.131156 7.705994 7.778147 4.212837 5.233761 2.785882 6.618575 2.156308 7.760168 1.096904 2.160384 7.680315 7.949775 8.175492 4.740629 4.400169 5.427495 5.107233 2.560097 3.109489 6.732911 6.988977 3.060488 2.505887 8.699771 7.952954 1.755622 0.000000 10.467481 9.982790 10.072346 6.043224 7.293926 4.739040 8.583761 3.506538 9.855619 2.184117 1.094249 10.048721 10.417835 10.639392 6.207540 6.207890 7.409384 7.386694 4.895072 4.898177 8.692700 8.725630 3.780852 3.781249 10.738550 9.995997 2.506062 2.505881 0.000000 9.595548 9.717512 9.404960 5.267078 6.661185 4.245811 7.775171 2.817125 9.153613 2.177823 1.095208 9.595299 9.942593 9.958838 5.441096 5.152519 7.017240 6.777133 4.434353 4.772008 7.690712 7.919447 3.133014 2.592043 9.936862 9.464193 3.077287 2.523264 1.768453 0.000000 10.087833 9.698964 9.612198 5.269064 6.660798 4.245254 7.781788 2.817356 9.155727 2.177671 1.095186 9.776796 10.346077 10.530779 5.152170 5.449622 6.788860 6.998766 4.769956 4.432957 7.897773 7.729264 2.591423 3.135018 9.946060 9.294358 2.522945 3.077127 1.768372 1.767547 0.000000 3.621696 2.781103 3.330680 6.415582 5.151497 6.662724 5.461895 8.098062 4.686333 8.682410 10.153896 2.221236 1.080211 2.157189 7.281459 6.652708 5.194931 4.267915 6.005851 6.687390 5.744866 6.447902 8.799324 8.293933 5.363511 4.787499 8.699147 8.189588 10.668466 10.337586 10.748397 0.000000 2.444730 4.546753 3.500192 6.591388 5.550469 7.118631 5.476316 8.361306 4.904059 9.147660 10.459641 3.393377 2.191476 1.081443 7.504982 6.391132 6.077235 4.639456 6.427065 7.530195 5.241965 6.537382 9.100900 8.210816 5.264528 5.528042 9.469424 8.619264 11.091211 10.369145 11.090618 2.639979 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0366,-.0567,-1.4801;-2.4507,-.4854,2.254;-2.6657,.4108,.1335;1.7333,1.0223,-.1931;.3209,.8342,.3658;2.7216,-.0423,.2906;-.6632,1.8897,-.1421;4.1367,.1463,-.2623;-2.0806,1.7304,.4113;5.1264,-.9208,.2144;6.5368,-.7195,-.3443;-2.7328,-.623,1.0479;-3.1817,-1.8331,.3766;-3.3704,-1.6715,-.9489;2.1048,2.0162,.0873;1.6926,1.0062,-1.2899;.3519,.8651,1.4615;-.0415,-.1647,.0946;2.3506,-1.0351,.0049;2.7571,-.0308,1.3876;-.6936,1.87,-1.2378;-.3189,2.8905,.1404;4.5094,1.1378,.0268;4.1008,.1393,-1.3596;-2.746,2.4954,.0055;-2.0858,1.8278,1.4973;5.1618,-.9145,1.3107;4.7548,-1.9111,-.0761;7.2242,-1.4937,.01;6.5337,-.7515,-1.4391;6.9435,.2515,-.0425;-3.3304,-2.7581,.9142;-3.7006,-2.4014,-1.6753; 1.1081066 0.1987557 0.1951022 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= 430 RedAO= T EigKep= 3.53D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 440 440 440 440 440 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.002692392437 -959.002692392 1 9.558345394786e+02 -4.212172849280e+03 1.316298253948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 10241 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.78D+02 6.73D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.15D+01 9.62D-01. 99 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.31D-01 8.98D-02. 99 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.83D-03 5.46D-03. 99 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.17D-06 1.33D-04. 76 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 5.95D-09 5.55D-06. 17 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 7.73D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.00D-09 XBig12= 9.86D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 591 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.304 11.448 225.338 8.463 -11.018 248.064 188.838 11.635 232.494 12.588 -16.365 275.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28583.200S 2022-07-19T15:30:13.000 -88.91454 -19.10042 -14.37914 -10.28563 -10.22754 -10.21088 -10.18856 -10.16490 -10.15594 -10.15448 -10.15348 -10.15214 -10.15182 -10.14845 -7.99865 -5.96352 -5.95809 -5.95243 -1.04812 -0.97056 -0.84179 -0.80323 -0.77968 -0.75167 -0.74457 -0.70240 -0.65423 -0.61587 -0.59935 -0.57391 -0.56876 -0.55513 -0.50799 -0.48152 -0.47404 -0.46815 -0.45097 -0.44340 -0.43675 -0.42631 -0.41833 -0.41154 -0.40143 -0.38665 -0.38189 -0.36600 -0.36374 -0.35361 -0.35195 -0.33504 -0.33022 -0.31890 -0.31860 -0.31362 -0.30435 -0.28416 -0.28105 -0.23652 -0.04755 -0.03216 0.00774 0.01790 0.01851 0.02349 0.02937 0.03201 0.03904 0.04357 0.04599 0.04844 0.05256 0.05803 0.06184 0.06716 0.06724 0.07486 0.07960 0.08120 0.08535 0.09062 0.09153 0.09945 0.10023 0.10618 0.10993 0.11385 0.12043 0.12740 0.12937 0.13366 0.13863 0.13979 0.14395 0.14911 0.15300 0.15800 0.16306 0.16645 0.17014 0.17594 0.17938 0.18494 0.18731 0.19008 0.19210 0.19322 0.19653 0.20149 0.20684 0.21143 0.21252 0.21545 0.21857 0.21971 0.22498 0.22729 0.23306 0.23466 0.24127 0.24493 0.24906 0.25389 0.25585 0.25897 0.26116 0.26487 0.26955 0.27905 0.28154 0.28673 0.29044 0.29959 0.30089 0.30943 0.31309 0.31665 0.32274 0.32887 0.33165 0.33481 0.34113 0.34689 0.35119 0.35893 0.36845 0.37219 0.37537 0.39136 0.40249 0.41348 0.41492 0.42323 0.43022 0.43289 0.44878 0.45452 0.48192 0.48892 0.49617 0.50488 0.52299 0.52976 0.53938 0.54767 0.55896 0.56691 0.58032 0.58539 0.59409 0.60803 0.61232 0.61347 0.62983 0.63726 0.64020 0.64968 0.65285 0.66528 0.66974 0.67234 0.67599 0.68155 0.68533 0.69081 0.69326 0.70217 0.70346 0.71054 0.71297 0.72263 0.72959 0.73083 0.74120 0.74775 0.75334 0.76062 0.76355 0.77429 0.77904 0.78584 0.78811 0.79815 0.80046 0.81161 0.81564 0.82459 0.85088 0.86706 0.88075 0.89760 0.91158 0.93498 0.96110 0.96688 0.96914 0.97992 0.99219 1.00950 1.01352 1.01938 1.02900 1.05038 1.05636 1.07267 1.10597 1.11946 1.12992 1.14965 1.18408 1.19505 1.20805 1.22665 1.24807 1.25872 1.26375 1.27012 1.28045 1.28682 1.30214 1.30859 1.35206 1.35219 1.36301 1.40609 1.46788 1.47035 1.47310 1.48363 1.49127 1.51927 1.53780 1.54470 1.56104 1.56877 1.57078 1.57768 1.58100 1.58934 1.59754 1.61247 1.61361 1.61992 1.62313 1.62932 1.64484 1.64559 1.65906 1.67911 1.68290 1.68642 1.70019 1.70773 1.71376 1.72514 1.73098 1.73546 1.74605 1.75007 1.75249 1.76503 1.77190 1.78483 1.79101 1.81814 1.83181 1.83706 1.85850 1.86728 1.88548 1.88939 1.89905 1.90704 1.92212 1.93420 1.93932 1.95730 1.97723 2.01387 2.03114 2.05441 2.07283 2.08620 2.09350 2.12513 2.13133 2.14399 2.15311 2.16444 2.17498 2.20723 2.21507 2.23005 2.24272 2.24374 2.25710 2.28710 2.31187 2.32346 2.34454 2.35102 2.36135 2.37695 2.40656 2.41258 2.42335 2.43728 2.44558 2.46161 2.49056 2.50795 2.51663 2.52740 2.53098 2.54553 2.56014 2.56691 2.58070 2.59864 2.60760 2.61317 2.62475 2.64278 2.65548 2.66529 2.68120 2.69248 2.69777 2.70281 2.71776 2.72292 2.73756 2.74478 2.74503 2.76069 2.77252 2.77568 2.78347 2.79212 2.81137 2.81586 2.82118 2.83367 2.87155 2.91140 2.92298 2.92807 2.93399 2.94474 2.95724 2.96531 2.98745 3.00055 3.02674 3.07991 3.10721 3.12845 3.17158 3.24144 3.27873 3.33382 3.34729 3.40094 3.43501 3.49422 3.49660 3.52689 3.64500 3.77917 3.78966 3.80295 3.81894 3.82032 3.82920 3.84336 3.85267 3.86593 3.88467 3.93794 4.04274 4.07220 4.09321 4.13267 4.19113 4.21360 4.27615 4.34559 4.40264 4.43379 4.93252 5.08993 5.23606 5.76892 7.99044 17.27697 17.41680 17.45286 23.67762 23.86117 23.88180 23.88541 23.90221 23.91314 23.91480 23.93813 23.94434 23.98206 24.18371 35.48190 50.03090 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.198571 -0.549324 0.077235 -0.431950 0.060451 -0.021403 -0.143258 -0.345785 -0.744644 -0.254285 -0.661860 -0.006457 0.022871 -0.341769 0.155627 0.153179 0.160650 0.175934 0.147252 0.147710 0.176159 0.175923 0.145993 0.145830 0.210137 0.201859 0.142614 0.142630 0.145752 0.141876 0.141914 0.186454 0.244115 -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 N C C C C C C C C C C C 0.198571 -0.549324 0.077235 -0.123145 0.397035 0.273560 0.208824 -0.053962 -0.332648 0.030959 -0.232318 -0.006457 0.209325 -0.097654 -0.00000 -1.72343218e-01 2.11538287e-01 -2.37214331e+00 1.97304305e+02 1.14483395e+01 2.25337879e+02 8.46260313e+00 -1.10181941e+01 2.48063694e+02 -6.2680 -0.0018 0.0009 0.0015 3.5544 8.9223 23.4550 36.8198 44.4040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2101 36.8120 44.2297 59.0814 76.9815 104.1948 123.6587 144.9729 159.4749 186.3307 211.1420 254.3723 259.8564 304.8307 348.6640 377.4339 427.2760 459.7491 481.3801 525.8761 570.2559 646.2385 681.0791 694.3970 743.2740 750.8986 780.6010 788.7504 816.5697 841.1718 865.1374 902.9212 917.7959 928.1734 958.1115 990.2093 1013.7276 1036.9456 1047.2104 1062.5014 1070.5925 1078.9666 1087.6841 1126.5285 1139.6400 1173.4044 1215.2395 1241.8259 1261.5821 1271.5721 1299.8762 1309.0430 1327.1447 1329.6329 1331.1094 1337.3456 1343.4553 1363.5253 1384.8669 1389.1602 1400.8147 1402.5944 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0519,-.0022,1.0634;-1.951,.5218,-2.54;-2.4554,-.428,-.4931;1.8583,-1.0343,.4326;.5369,-.8365,-.3143;2.8977,.045,.1185;-.5018,-1.9073,.0246;4.2225,-.1532,.8597;-1.8285,-1.7384,-.7182;5.2623,.9285,.5529;6.5817,.7175,1.2989;-2.4003,.6282,-1.3823;-2.9467,1.8197,-.7513;-3.3184,1.6243,.5302;2.2718,-2.0198,.1828;1.664,-1.0459,1.5128;.7215,-.8398,-1.3952;.1337,.1542,-.0722;2.4839,1.0292,.3735;3.0868,.0612,-.9627;-.6857,-1.9152,1.1053;-.1148,-2.8997,-.2312;4.6384,-1.136,.6017;4.033,-.1739,1.941;-2.5393,-2.5154,-.4286;-1.6808,-1.8086,-1.7962;5.4512,.9498,-.5274;4.8472,1.9101,.8125;7.3069,1.5023,1.0636;6.4249,.7219,2.3828;7.033,-.2445,1.0336;-3.0246,2.7576,-1.2817;-3.7519,2.3349,1.2207; Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0519,-.0022,1.0634;-1.951,.5218,-2.54;-2.4554,-.428,-.4931;1.8583,-1.0343,.4326;.5369,-.8365,-.3143;2.8977,.045,.1185;-.5018,-1.9073,.0246;4.2225,-.1532,.8597;-1.8285,-1.7384,-.7182;5.2623,.9285,.5529;6.5817,.7175,1.2989;-2.4003,.6282,-1.3823;-2.9467,1.8197,-.7513;-3.3184,1.6243,.5302;2.2718,-2.0198,.1828;1.664,-1.0459,1.5128;.7215,-.8398,-1.3952;.1337,.1542,-.0722;2.4839,1.0292,.3735;3.0868,.0612,-.9627;-.6857,-1.9152,1.1053;-.1148,-2.8997,-.2312;4.6384,-1.136,.6017;4.033,-.1739,1.941;-2.5393,-2.5154,-.4286;-1.6808,-1.8086,-1.7962;5.4512,.9498,-.5274;4.8472,1.9101,.8125;7.3069,1.5023,1.0636;6.4249,.7219,2.3828;7.033,-.2445,1.0336;-3.0246,2.7576,-1.2817;-3.7519,2.3349,1.2207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction octhilinone CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 444 A 430 A 430 670 444 58 58 981.0581500792 33 33 33 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 -0.0296363889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.804080 0.000000 1.720449 2.312149 0.000000 5.056942 5.076254 4.453354 0.000000 3.933645 3.603988 3.025381 1.530638 0.000000 6.024292 5.550179 5.408609 1.530990 2.556836 0.000000 3.348369 3.818122 2.504634 2.549197 1.529826 3.921297 0.000000 7.278790 7.079966 6.819101 2.559008 3.927939 1.530979 5.108170 0.000000 2.772164 2.905596 1.469961 3.925868 2.563573 5.120289 1.529876 6.451182 0.000000 8.381694 7.858977 7.905539 3.931278 5.118279 2.561444 6.445631 1.531490 7.681690 0.000000 9.663240 9.358507 9.283952 5.111725 6.446390 3.926499 7.660843 2.552741 8.990612 1.530261 0.000000 2.608394 1.246339 1.381763 4.918703 3.451627 5.537263 3.465981 7.035567 2.523683 7.908943 9.374049 0.000000 2.573704 2.423896 2.315219 5.712717 4.402550 6.169520 4.524464 7.608244 3.729832 8.359627 9.808568 1.454769 0.000000 1.732355 3.537144 2.450304 5.820303 4.651078 6.426764 4.545512 7.754564 3.884078 8.608915 9.971172 2.343691 1.348591 0.000000 5.760846 5.630751 5.033593 1.097498 2.157992 2.158506 2.780348 2.783487 4.207562 4.215794 5.226209 5.593773 6.545778 6.682101 0.000000 4.850831 5.652536 4.623321 1.097628 2.156933 2.157807 2.765405 2.787378 4.201739 4.215193 5.228639 5.263389 5.881901 5.737583 1.756930 0.000000 4.580927 3.210413 3.328072 2.161257 1.096623 2.794624 2.156838 4.220591 2.787210 5.247986 6.635128 3.449795 4.576407 5.108829 2.507190 3.063918 0.000000 3.385522 3.251271 2.686864 2.154450 1.096661 2.772731 2.159377 4.204959 2.801634 5.224336 6.616194 2.891734 3.567062 3.800136 3.059854 2.508879 1.756094 0.000000 5.673124 5.330488 5.222154 2.157107 2.782916 1.097710 4.202283 2.158068 5.239108 2.786053 4.212518 5.205680 5.601909 5.834817 3.062314 2.505260 3.118923 2.547144 0.000000 6.464665 5.298992 5.583483 2.157792 2.779920 1.097684 4.210386 2.157999 5.240073 2.789675 4.214218 5.532249 6.288079 6.760048 2.511320 3.062338 2.567757 3.085832 1.756681 0.000000 3.043062 4.563837 2.810516 2.774930 2.161863 4.201983 1.096310 5.220674 2.159302 6.615962 7.731931 3.949399 4.744414 4.448655 3.099770 2.538254 3.064243 2.518011 4.387643 4.734358 0.000000 4.324120 4.517630 3.414173 2.795245 2.165293 4.227134 1.095468 5.248438 2.126664 6.647111 7.763255 4.358351 5.528432 5.595533 2.577123 3.105246 2.509513 3.068109 4.749264 4.421773 1.755432 0.000000 7.787080 7.485889 7.212609 2.787114 4.213150 2.158290 5.229667 1.097909 6.627676 2.157263 2.774447 7.522776 8.252297 8.422276 2.560753 3.112121 4.406529 4.734047 3.062994 2.507564 5.404316 5.137860 0.000000 7.141114 7.508136 6.934657 2.783057 4.212861 2.158371 5.219403 1.097957 6.623974 2.157153 2.775294 7.285330 7.742086 7.698533 3.098509 2.560503 4.747670 4.400675 2.510847 3.063009 5.098726 5.417903 1.756659 0.000000 2.967279 3.745483 2.090092 4.719504 3.506396 6.034513 2.174071 7.277486 1.092142 8.584243 9.829923 3.288056 4.366164 4.320129 4.875035 4.857581 3.791413 3.794486 6.199984 6.211000 2.479717 2.462691 7.381298 7.368401 0.000000 3.649710 2.461062 2.050391 4.253504 2.838936 5.297586 2.171487 6.681604 1.090410 7.824163 9.177656 2.574308 3.982326 4.458578 4.425427 4.766487 2.621157 3.180701 5.486855 5.188517 3.069347 2.468266 6.792276 7.020514 1.762693 0.000000 8.702785 7.682805 8.025766 4.215129 5.233167 2.785000 6.626117 2.156473 7.762515 1.096905 2.160440 7.904414 8.445750 8.858803 4.408110 4.742160 5.130834 5.395922 3.102042 2.563090 6.966715 6.773977 2.507188 3.060544 8.710035 7.751365 0.000000 8.131156 7.705994 7.778147 4.212837 5.233761 2.785882 6.618575 2.156308 7.760168 1.096904 2.160384 7.680315 7.949775 8.175492 4.740629 4.400169 5.427495 5.107233 2.560097 3.109489 6.732911 6.988977 3.060488 2.505887 8.699771 7.952954 1.755622 0.000000 10.467481 9.982790 10.072346 6.043224 7.293926 4.739040 8.583761 3.506538 9.855619 2.184117 1.094249 10.048721 10.417835 10.639392 6.207540 6.207890 7.409384 7.386694 4.895072 4.898177 8.692700 8.725630 3.780852 3.781249 10.738550 9.995997 2.506062 2.505881 0.000000 9.595548 9.717512 9.404960 5.267078 6.661185 4.245811 7.775171 2.817125 9.153613 2.177823 1.095208 9.595299 9.942593 9.958838 5.441096 5.152519 7.017240 6.777133 4.434353 4.772008 7.690712 7.919447 3.133014 2.592043 9.936862 9.464193 3.077287 2.523264 1.768453 0.000000 10.087833 9.698964 9.612198 5.269064 6.660798 4.245254 7.781788 2.817356 9.155727 2.177671 1.095186 9.776796 10.346077 10.530779 5.152170 5.449622 6.788860 6.998766 4.769956 4.432957 7.897773 7.729264 2.591423 3.135018 9.946060 9.294358 2.522945 3.077127 1.768372 1.767547 0.000000 3.621696 2.781103 3.330680 6.415582 5.151497 6.662724 5.461895 8.098062 4.686333 8.682410 10.153896 2.221236 1.080211 2.157189 7.281459 6.652708 5.194931 4.267915 6.005851 6.687390 5.744866 6.447902 8.799324 8.293933 5.363511 4.787499 8.699147 8.189588 10.668466 10.337586 10.748397 0.000000 2.444730 4.546753 3.500192 6.591388 5.550469 7.118631 5.476316 8.361306 4.904059 9.147660 10.459641 3.393377 2.191476 1.081443 7.504982 6.391132 6.077235 4.639456 6.427065 7.530195 5.241965 6.537382 9.100900 8.210816 5.264528 5.528042 9.469424 8.619264 11.091211 10.369145 11.090618 2.639979 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0366,-.0567,-1.4801;-2.4507,-.4854,2.254;-2.6657,.4108,.1335;1.7333,1.0223,-.1931;.3209,.8342,.3658;2.7216,-.0423,.2906;-.6632,1.8897,-.1421;4.1367,.1463,-.2623;-2.0806,1.7304,.4113;5.1264,-.9208,.2144;6.5368,-.7195,-.3443;-2.7328,-.623,1.0479;-3.1817,-1.8331,.3766;-3.3704,-1.6715,-.9489;2.1048,2.0162,.0873;1.6926,1.0062,-1.2899;.3519,.8651,1.4615;-.0415,-.1647,.0946;2.3506,-1.0351,.0049;2.7571,-.0308,1.3876;-.6936,1.87,-1.2378;-.3189,2.8905,.1404;4.5094,1.1378,.0268;4.1008,.1393,-1.3596;-2.746,2.4954,.0055;-2.0858,1.8278,1.4973;5.1618,-.9145,1.3107;4.7548,-1.9111,-.0761;7.2242,-1.4937,.01;6.5337,-.7515,-1.4391;6.9435,.2515,-.0425;-3.3304,-2.7581,.9142;-3.7006,-2.4014,-1.6753; 1.1081066 0.1987557 0.1951022 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= 430 RedAO= T EigKep= 3.53D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 440 439 439 439 440 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.002692392393 -959.002692392 1 9.558345457922e+02 -4.212172847186e+03 1.316298245540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 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. PT349.600S 2022-07-19T15:30:37.000 -88.91454 -19.10042 -14.37914 -10.28563 -10.22754 -10.21088 -10.18856 -10.16490 -10.15594 -10.15448 -10.15348 -10.15214 -10.15182 -10.14845 -7.99865 -5.96352 -5.95809 -5.95243 -1.04812 -0.97056 -0.84179 -0.80323 -0.77968 -0.75167 -0.74457 -0.70240 -0.65423 -0.61587 -0.59935 -0.57391 -0.56876 -0.55513 -0.50799 -0.48152 -0.47404 -0.46815 -0.45097 -0.44340 -0.43675 -0.42631 -0.41833 -0.41154 -0.40143 -0.38665 -0.38189 -0.36600 -0.36374 -0.35361 -0.35195 -0.33504 -0.33022 -0.31890 -0.31860 -0.31362 -0.30435 -0.28416 -0.28105 -0.23652 -0.04755 -0.03216 0.00774 0.01790 0.01851 0.02349 0.02937 0.03201 0.03904 0.04357 0.04599 0.04844 0.05256 0.05803 0.06184 0.06716 0.06724 0.07486 0.07960 0.08120 0.08535 0.09062 0.09153 0.09945 0.10023 0.10618 0.10993 0.11385 0.12043 0.12740 0.12937 0.13366 0.13863 0.13979 0.14395 0.14911 0.15300 0.15800 0.16306 0.16645 0.17014 0.17594 0.17938 0.18494 0.18731 0.19008 0.19210 0.19322 0.19653 0.20149 0.20684 0.21143 0.21252 0.21545 0.21857 0.21971 0.22498 0.22729 0.23306 0.23466 0.24127 0.24493 0.24906 0.25389 0.25585 0.25897 0.26116 0.26487 0.26955 0.27905 0.28154 0.28673 0.29044 0.29959 0.30089 0.30943 0.31309 0.31665 0.32274 0.32887 0.33165 0.33481 0.34113 0.34689 0.35119 0.35893 0.36845 0.37219 0.37537 0.39136 0.40249 0.41348 0.41492 0.42323 0.43022 0.43289 0.44878 0.45452 0.48192 0.48892 0.49617 0.50488 0.52299 0.52976 0.53938 0.54767 0.55896 0.56691 0.58032 0.58539 0.59409 0.60803 0.61232 0.61347 0.62983 0.63726 0.64020 0.64968 0.65285 0.66528 0.66974 0.67234 0.67599 0.68155 0.68533 0.69081 0.69326 0.70217 0.70346 0.71054 0.71297 0.72263 0.72959 0.73083 0.74120 0.74775 0.75334 0.76062 0.76355 0.77429 0.77904 0.78584 0.78811 0.79815 0.80046 0.81161 0.81564 0.82458 0.85088 0.86706 0.88075 0.89760 0.91158 0.93498 0.96110 0.96688 0.96914 0.97992 0.99219 1.00950 1.01352 1.01938 1.02900 1.05038 1.05636 1.07267 1.10597 1.11946 1.12992 1.14965 1.18408 1.19505 1.20805 1.22665 1.24807 1.25872 1.26375 1.27012 1.28045 1.28682 1.30214 1.30859 1.35206 1.35219 1.36301 1.40609 1.46788 1.47035 1.47310 1.48363 1.49127 1.51927 1.53780 1.54470 1.56104 1.56877 1.57078 1.57768 1.58100 1.58934 1.59754 1.61247 1.61361 1.61992 1.62313 1.62932 1.64484 1.64559 1.65906 1.67911 1.68290 1.68642 1.70019 1.70773 1.71376 1.72514 1.73098 1.73546 1.74605 1.75007 1.75249 1.76503 1.77190 1.78483 1.79101 1.81814 1.83181 1.83706 1.85850 1.86728 1.88548 1.88939 1.89905 1.90704 1.92212 1.93420 1.93932 1.95730 1.97723 2.01387 2.03114 2.05441 2.07283 2.08620 2.09350 2.12513 2.13133 2.14399 2.15311 2.16444 2.17498 2.20723 2.21507 2.23005 2.24272 2.24374 2.25710 2.28710 2.31187 2.32346 2.34454 2.35102 2.36135 2.37695 2.40656 2.41258 2.42335 2.43728 2.44558 2.46161 2.49056 2.50795 2.51663 2.52740 2.53098 2.54553 2.56014 2.56691 2.58070 2.59864 2.60760 2.61317 2.62475 2.64278 2.65548 2.66529 2.68120 2.69248 2.69777 2.70281 2.71776 2.72292 2.73756 2.74478 2.74503 2.76069 2.77252 2.77568 2.78347 2.79212 2.81137 2.81586 2.82118 2.83367 2.87155 2.91140 2.92298 2.92807 2.93399 2.94474 2.95724 2.96531 2.98745 3.00055 3.02674 3.07991 3.10721 3.12845 3.17158 3.24144 3.27873 3.33382 3.34729 3.40093 3.43501 3.49422 3.49660 3.52689 3.64500 3.77917 3.78966 3.80295 3.81894 3.82032 3.82920 3.84336 3.85267 3.86593 3.88467 3.93794 4.04274 4.07220 4.09321 4.13267 4.19113 4.21360 4.27615 4.34559 4.40264 4.43379 4.93252 5.08993 5.23606 5.76892 7.99044 17.27697 17.41680 17.45286 23.67762 23.86117 23.88180 23.88541 23.90221 23.91314 23.91480 23.93813 23.94434 23.98206 24.18371 35.48190 50.03090 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.198571 -0.549324 0.077233 -0.431950 0.060451 -0.021403 -0.143259 -0.345785 -0.744645 -0.254285 -0.661860 -0.006457 0.022871 -0.341769 0.155627 0.153179 0.160650 0.175934 0.147252 0.147710 0.176159 0.175924 0.145993 0.145830 0.210137 0.201859 0.142614 0.142630 0.145752 0.141876 0.141914 0.186454 0.244115 -0.00000 -0.4381 0.5377 -6.0294 6.0691 -94.4714 -84.3201 -106.0674 3.8759 17.1187 6.1832 0.4816 10.6329 -11.1145 3.8759 17.1187 6.1832 -44.5730 -5.8949 -43.9221 -39.8984 -19.8666 -39.5397 16.2100 1.8919 -2.6720 -14.2262 -6857.3018 -764.6316 -707.9111 91.0288 163.7825 51.9342 14.5429 119.6200 37.3853 -1136.7879 -1256.1359 -231.9064 59.3881 21.7030 9.5767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-19T00:00:00.000 0 Wavefunction octhilinone CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-959.0026924 RMSD=5.582e-09 Dipole=-0.5018904,-0.2715234,2.3185994 Quadrupole=3.768098,7.6490326,-11.4171306,-3.2533535,-11.1393166,4.5471876 PG=C01 [X(C11H19N1O1S1)] 0 -3.0518591382 -0.0022190479 1.0634275615 0 -1.9509964362 0.5218123655 -2.539976401 0 -2.455385832 -0.4279679491 -0.4931395015 0 1.8582775413 -1.0343397466 0.4325940667 0 0.5369392993 -0.8365284974 -0.3142589675 0 2.8976766021 0.04497611 0.118498016 0 -0.5017703396 -1.9073335231 0.0245994106 0 4.2225140499 -0.1531744495 0.8597404179 0 -1.8285245088 -1.7383849007 -0.7181652969 0 5.2623375155 0.9285276637 0.5529046657 0 6.5816665221 0.7174662881 1.2989090111 0 -2.4003046437 0.628243941 -1.3823259252 0 -2.9466864072 1.819741487 -0.7513310808 0 -3.3183820553 1.6243421752 0.5302141217 0 2.2717931397 -2.0197951515 0.1828235854 0 1.6640004761 -1.0458995341 1.5128304806 0 0.7215114224 -0.8398100067 -1.3952328834 0 0.133668488 0.154158711 -0.0722311179 0 2.4838895557 1.0292081951 0.3735163527 0 3.0867784087 0.0611679337 -0.962653466 0 -0.6856703005 -1.915231671 1.1053461046 0 -0.1148022552 -2.8997367989 -0.2312163612 0 4.6383989551 -1.1359583877 0.6017117119 0 4.033044806 -0.1738620749 1.9410276803 0 -2.5392945294 -2.515376165 -0.4285713018 0 -1.6808121728 -1.8085703096 -1.7962413784 0 5.4511583607 0.9498233619 -0.5274161406 0 4.8472370227 1.9101126868 0.8124841623 0 7.3069321434 1.5023114702 1.0635609891 0 6.4249187678 0.7219255595 2.3828323631 0 7.0330205221 -0.2444604742 1.0335605535 0 -3.0245900224 2.7575692557 -1.2816758717 0 -3.7518709261 2.3348633827 1.2206968142 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0519,-.0022,1.0634;-1.951,.5218,-2.54;-2.4554,-.428,-.4931;1.8583,-1.0343,.4326;.5369,-.8365,-.3143;2.8977,.045,.1185;-.5018,-1.9073,.0246;4.2225,-.1532,.8597;-1.8285,-1.7384,-.7182;5.2623,.9285,.5529;6.5817,.7175,1.2989;-2.4003,.6282,-1.3823;-2.9467,1.8197,-.7513;-3.3184,1.6243,.5302;2.2718,-2.0198,.1828;1.664,-1.0459,1.5128;.7215,-.8398,-1.3952;.1337,.1542,-.0722;2.4839,1.0292,.3735;3.0868,.0612,-.9627;-.6857,-1.9152,1.1053;-.1148,-2.8997,-.2312;4.6384,-1.136,.6017;4.033,-.1739,1.941;-2.5393,-2.5154,-.4286;-1.6808,-1.8086,-1.7962;5.4512,.9498,-.5274;4.8472,1.9101,.8125;7.3069,1.5023,1.0636;6.4249,.7219,2.3828;7.033,-.2445,1.0336;-3.0246,2.7576,-1.2817;-3.7519,2.3349,1.2207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 octhilinone CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 444 A 430 A 430 670 444 58 58 981.0581500792 33 33 33 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 -0.0296363889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.804080 0.000000 1.720449 2.312149 0.000000 5.056942 5.076254 4.453354 0.000000 3.933645 3.603988 3.025381 1.530638 0.000000 6.024292 5.550179 5.408609 1.530990 2.556836 0.000000 3.348369 3.818122 2.504634 2.549197 1.529826 3.921297 0.000000 7.278790 7.079966 6.819101 2.559008 3.927939 1.530979 5.108170 0.000000 2.772164 2.905596 1.469961 3.925868 2.563573 5.120289 1.529876 6.451182 0.000000 8.381694 7.858977 7.905539 3.931278 5.118279 2.561444 6.445631 1.531490 7.681690 0.000000 9.663240 9.358507 9.283952 5.111725 6.446390 3.926499 7.660843 2.552741 8.990612 1.530261 0.000000 2.608394 1.246339 1.381763 4.918703 3.451627 5.537263 3.465981 7.035567 2.523683 7.908943 9.374049 0.000000 2.573704 2.423896 2.315219 5.712717 4.402550 6.169520 4.524464 7.608244 3.729832 8.359627 9.808568 1.454769 0.000000 1.732355 3.537144 2.450304 5.820303 4.651078 6.426764 4.545512 7.754564 3.884078 8.608915 9.971172 2.343691 1.348591 0.000000 5.760846 5.630751 5.033593 1.097498 2.157992 2.158506 2.780348 2.783487 4.207562 4.215794 5.226209 5.593773 6.545778 6.682101 0.000000 4.850831 5.652536 4.623321 1.097628 2.156933 2.157807 2.765405 2.787378 4.201739 4.215193 5.228639 5.263389 5.881901 5.737583 1.756930 0.000000 4.580927 3.210413 3.328072 2.161257 1.096623 2.794624 2.156838 4.220591 2.787210 5.247986 6.635128 3.449795 4.576407 5.108829 2.507190 3.063918 0.000000 3.385522 3.251271 2.686864 2.154450 1.096661 2.772731 2.159377 4.204959 2.801634 5.224336 6.616194 2.891734 3.567062 3.800136 3.059854 2.508879 1.756094 0.000000 5.673124 5.330488 5.222154 2.157107 2.782916 1.097710 4.202283 2.158068 5.239108 2.786053 4.212518 5.205680 5.601909 5.834817 3.062314 2.505260 3.118923 2.547144 0.000000 6.464665 5.298992 5.583483 2.157792 2.779920 1.097684 4.210386 2.157999 5.240073 2.789675 4.214218 5.532249 6.288079 6.760048 2.511320 3.062338 2.567757 3.085832 1.756681 0.000000 3.043062 4.563837 2.810516 2.774930 2.161863 4.201983 1.096310 5.220674 2.159302 6.615962 7.731931 3.949399 4.744414 4.448655 3.099770 2.538254 3.064243 2.518011 4.387643 4.734358 0.000000 4.324120 4.517630 3.414173 2.795245 2.165293 4.227134 1.095468 5.248438 2.126664 6.647111 7.763255 4.358351 5.528432 5.595533 2.577123 3.105246 2.509513 3.068109 4.749264 4.421773 1.755432 0.000000 7.787080 7.485889 7.212609 2.787114 4.213150 2.158290 5.229667 1.097909 6.627676 2.157263 2.774447 7.522776 8.252297 8.422276 2.560753 3.112121 4.406529 4.734047 3.062994 2.507564 5.404316 5.137860 0.000000 7.141114 7.508136 6.934657 2.783057 4.212861 2.158371 5.219403 1.097957 6.623974 2.157153 2.775294 7.285330 7.742086 7.698533 3.098509 2.560503 4.747670 4.400675 2.510847 3.063009 5.098726 5.417903 1.756659 0.000000 2.967279 3.745483 2.090092 4.719504 3.506396 6.034513 2.174071 7.277486 1.092142 8.584243 9.829923 3.288056 4.366164 4.320129 4.875035 4.857581 3.791413 3.794486 6.199984 6.211000 2.479717 2.462691 7.381298 7.368401 0.000000 3.649710 2.461062 2.050391 4.253504 2.838936 5.297586 2.171487 6.681604 1.090410 7.824163 9.177656 2.574308 3.982326 4.458578 4.425427 4.766487 2.621157 3.180701 5.486855 5.188517 3.069347 2.468266 6.792276 7.020514 1.762693 0.000000 8.702785 7.682805 8.025766 4.215129 5.233167 2.785000 6.626117 2.156473 7.762515 1.096905 2.160440 7.904414 8.445750 8.858803 4.408110 4.742160 5.130834 5.395922 3.102042 2.563090 6.966715 6.773977 2.507188 3.060544 8.710035 7.751365 0.000000 8.131156 7.705994 7.778147 4.212837 5.233761 2.785882 6.618575 2.156308 7.760168 1.096904 2.160384 7.680315 7.949775 8.175492 4.740629 4.400169 5.427495 5.107233 2.560097 3.109489 6.732911 6.988977 3.060488 2.505887 8.699771 7.952954 1.755622 0.000000 10.467481 9.982790 10.072346 6.043224 7.293926 4.739040 8.583761 3.506538 9.855619 2.184117 1.094249 10.048721 10.417835 10.639392 6.207540 6.207890 7.409384 7.386694 4.895072 4.898177 8.692700 8.725630 3.780852 3.781249 10.738550 9.995997 2.506062 2.505881 0.000000 9.595548 9.717512 9.404960 5.267078 6.661185 4.245811 7.775171 2.817125 9.153613 2.177823 1.095208 9.595299 9.942593 9.958838 5.441096 5.152519 7.017240 6.777133 4.434353 4.772008 7.690712 7.919447 3.133014 2.592043 9.936862 9.464193 3.077287 2.523264 1.768453 0.000000 10.087833 9.698964 9.612198 5.269064 6.660798 4.245254 7.781788 2.817356 9.155727 2.177671 1.095186 9.776796 10.346077 10.530779 5.152170 5.449622 6.788860 6.998766 4.769956 4.432957 7.897773 7.729264 2.591423 3.135018 9.946060 9.294358 2.522945 3.077127 1.768372 1.767547 0.000000 3.621696 2.781103 3.330680 6.415582 5.151497 6.662724 5.461895 8.098062 4.686333 8.682410 10.153896 2.221236 1.080211 2.157189 7.281459 6.652708 5.194931 4.267915 6.005851 6.687390 5.744866 6.447902 8.799324 8.293933 5.363511 4.787499 8.699147 8.189588 10.668466 10.337586 10.748397 0.000000 2.444730 4.546753 3.500192 6.591388 5.550469 7.118631 5.476316 8.361306 4.904059 9.147660 10.459641 3.393377 2.191476 1.081443 7.504982 6.391132 6.077235 4.639456 6.427065 7.530195 5.241965 6.537382 9.100900 8.210816 5.264528 5.528042 9.469424 8.619264 11.091211 10.369145 11.090618 2.639979 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0366,-.0567,-1.4801;-2.4507,-.4854,2.254;-2.6657,.4108,.1335;1.7333,1.0223,-.1931;.3209,.8342,.3658;2.7216,-.0423,.2906;-.6632,1.8897,-.1421;4.1367,.1463,-.2623;-2.0806,1.7304,.4113;5.1264,-.9208,.2144;6.5368,-.7195,-.3443;-2.7328,-.623,1.0479;-3.1817,-1.8331,.3766;-3.3704,-1.6715,-.9489;2.1048,2.0162,.0873;1.6926,1.0062,-1.2899;.3519,.8651,1.4615;-.0415,-.1647,.0946;2.3506,-1.0351,.0049;2.7571,-.0308,1.3876;-.6936,1.87,-1.2378;-.3189,2.8905,.1404;4.5094,1.1378,.0268;4.1008,.1393,-1.3596;-2.746,2.4954,.0055;-2.0858,1.8278,1.4973;5.1618,-.9145,1.3107;4.7548,-1.9111,-.0761;7.2242,-1.4937,.01;6.5337,-.7515,-1.4391;6.9435,.2515,-.0425;-3.3304,-2.7581,.9142;-3.7006,-2.4014,-1.6753; 1.1081066 0.1987557 0.1951022 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= 430 RedAO= T EigKep= 3.53D-06 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 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= 440 439 439 439 440 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.002692392393 -959.002692392 1 9.558345457922e+02 -4.212172847186e+03 1.316298245540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774467015 LenY= 3774269435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3236 286.76 0.0016 0.000 58 59 0.10725 58 60 0.69473 -958.843804652 2 Singlet-A 4.6898 264.37 0.1612 0.000 58 59 0.68075 58 60 -0.10828 3 Singlet-A 5.1417 241.13 0.0055 0.000 56 59 0.45137 57 59 0.52732 4 Singlet-A 5.6472 219.55 0.0014 0.000 55 60 0.13276 56 59 -0.12054 56 60 -0.42775 57 60 0.52028 5 Singlet-A 5.7997 213.78 0.0526 0.000 56 59 0.47470 56 60 0.15520 57 59 -0.38041 57 60 0.30391 6 Singlet-A 5.8435 212.17 0.0183 0.000 58 61 0.68508 58 63 0.11235 7 Singlet-A 6.0321 205.54 0.0725 0.000 56 59 -0.20180 56 60 0.50992 57 59 0.21480 57 60 0.34095 8 Singlet-A 6.1911 200.26 0.0042 0.000 58 62 0.67255 58 66 0.16416 9 Singlet-A 6.3494 195.27 0.0009 0.000 58 64 0.67980 58 67 0.12350 10 Singlet-A 6.4701 191.63 0.0017 0.000 55 59 -0.26698 58 61 -0.10449 58 63 0.47422 58 65 -0.40343 58 68 0.10274 PT11939.500S 2022-07-19T15:43:10.000 -88.91454 -19.10042 -14.37914 -10.28563 -10.22754 -10.21088 -10.18856 -10.16490 -10.15594 -10.15448 -10.15348 -10.15214 -10.15182 -10.14845 -7.99865 -5.96352 -5.95809 -5.95243 -1.04812 -0.97056 -0.84179 -0.80323 -0.77968 -0.75167 -0.74457 -0.70240 -0.65423 -0.61587 -0.59935 -0.57391 -0.56876 -0.55513 -0.50799 -0.48152 -0.47404 -0.46815 -0.45097 -0.44340 -0.43675 -0.42631 -0.41833 -0.41154 -0.40143 -0.38665 -0.38189 -0.36600 -0.36374 -0.35361 -0.35195 -0.33504 -0.33022 -0.31890 -0.31860 -0.31362 -0.30435 -0.28416 -0.28105 -0.23652 -0.04755 -0.03216 0.00774 0.01790 0.01851 0.02349 0.02937 0.03201 0.03904 0.04357 0.04599 0.04844 0.05256 0.05803 0.06184 0.06716 0.06724 0.07486 0.07960 0.08120 0.08535 0.09062 0.09153 0.09945 0.10023 0.10618 0.10993 0.11385 0.12043 0.12740 0.12937 0.13366 0.13863 0.13979 0.14395 0.14911 0.15300 0.15800 0.16306 0.16645 0.17014 0.17594 0.17938 0.18494 0.18731 0.19008 0.19210 0.19322 0.19653 0.20149 0.20684 0.21143 0.21252 0.21545 0.21857 0.21971 0.22498 0.22729 0.23306 0.23466 0.24127 0.24493 0.24906 0.25389 0.25585 0.25897 0.26116 0.26487 0.26955 0.27905 0.28154 0.28673 0.29044 0.29959 0.30089 0.30943 0.31309 0.31665 0.32274 0.32887 0.33165 0.33481 0.34113 0.34689 0.35119 0.35893 0.36845 0.37219 0.37537 0.39136 0.40249 0.41348 0.41492 0.42323 0.43022 0.43289 0.44878 0.45452 0.48192 0.48892 0.49617 0.50488 0.52299 0.52976 0.53938 0.54767 0.55896 0.56691 0.58032 0.58539 0.59409 0.60803 0.61232 0.61347 0.62983 0.63726 0.64020 0.64968 0.65285 0.66528 0.66974 0.67234 0.67599 0.68155 0.68533 0.69081 0.69326 0.70217 0.70346 0.71054 0.71297 0.72263 0.72959 0.73083 0.74120 0.74775 0.75334 0.76062 0.76355 0.77429 0.77904 0.78584 0.78811 0.79815 0.80046 0.81161 0.81564 0.82458 0.85088 0.86706 0.88075 0.89760 0.91158 0.93498 0.96110 0.96688 0.96914 0.97992 0.99219 1.00950 1.01352 1.01938 1.02900 1.05038 1.05636 1.07267 1.10597 1.11946 1.12992 1.14965 1.18408 1.19505 1.20805 1.22665 1.24807 1.25872 1.26375 1.27012 1.28045 1.28682 1.30214 1.30859 1.35206 1.35219 1.36301 1.40609 1.46788 1.47035 1.47310 1.48363 1.49127 1.51927 1.53780 1.54470 1.56104 1.56877 1.57078 1.57768 1.58100 1.58934 1.59754 1.61247 1.61361 1.61992 1.62313 1.62932 1.64484 1.64559 1.65906 1.67911 1.68290 1.68642 1.70019 1.70773 1.71376 1.72514 1.73098 1.73546 1.74605 1.75007 1.75249 1.76503 1.77190 1.78483 1.79101 1.81814 1.83181 1.83706 1.85850 1.86728 1.88548 1.88939 1.89905 1.90704 1.92212 1.93420 1.93932 1.95730 1.97723 2.01387 2.03114 2.05441 2.07283 2.08620 2.09350 2.12513 2.13133 2.14399 2.15311 2.16444 2.17498 2.20723 2.21507 2.23005 2.24272 2.24374 2.25710 2.28710 2.31187 2.32346 2.34454 2.35102 2.36135 2.37695 2.40656 2.41258 2.42335 2.43728 2.44558 2.46161 2.49056 2.50795 2.51663 2.52740 2.53098 2.54553 2.56014 2.56691 2.58070 2.59864 2.60760 2.61317 2.62475 2.64278 2.65548 2.66529 2.68120 2.69248 2.69777 2.70281 2.71776 2.72292 2.73756 2.74478 2.74503 2.76069 2.77252 2.77568 2.78347 2.79212 2.81137 2.81586 2.82118 2.83367 2.87155 2.91140 2.92298 2.92807 2.93399 2.94474 2.95724 2.96531 2.98745 3.00055 3.02674 3.07991 3.10721 3.12845 3.17158 3.24144 3.27873 3.33382 3.34729 3.40093 3.43501 3.49422 3.49660 3.52689 3.64500 3.77917 3.78966 3.80295 3.81894 3.82032 3.82920 3.84336 3.85267 3.86593 3.88467 3.93794 4.04274 4.07220 4.09321 4.13267 4.19113 4.21360 4.27615 4.34559 4.40264 4.43379 4.93252 5.08993 5.23606 5.76892 7.99044 17.27697 17.41680 17.45286 23.67762 23.86117 23.88180 23.88541 23.90221 23.91314 23.91480 23.93813 23.94434 23.98206 24.18371 35.48190 50.03090 189.16382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.198571 -0.549324 0.077233 -0.431950 0.060451 -0.021403 -0.143259 -0.345785 -0.744645 -0.254285 -0.661860 -0.006457 0.022871 -0.341769 0.155627 0.153179 0.160650 0.175934 0.147252 0.147710 0.176159 0.175924 0.145993 0.145830 0.210137 0.201859 0.142614 0.142630 0.145752 0.141876 0.141914 0.186454 0.244115 -0.00000 -0.4381 0.5377 -6.0294 6.0691 -94.4714 -84.3201 -106.0674 3.8759 17.1187 6.1832 0.4816 10.6329 -11.1145 3.8759 17.1187 6.1832 -44.5730 -5.8949 -43.9221 -39.8984 -19.8666 -39.5397 16.2100 1.8919 -2.6720 -14.2262 -6857.3018 -764.6316 -707.9111 91.0288 163.7825 51.9342 14.5429 119.6200 37.3853 -1136.7879 -1256.1359 -231.9064 59.3881 21.7030 9.5767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum octhilinone CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-959.0026924 RMSD=5.669e-09 PG=C01 [X(C11H19N1O1S1)] 0 -3.0518591382 -0.0022190479 1.0634275615 0 -1.9509964362 0.5218123655 -2.539976401 0 -2.455385832 -0.4279679491 -0.4931395015 0 1.8582775413 -1.0343397466 0.4325940667 0 0.5369392993 -0.8365284974 -0.3142589675 0 2.8976766021 0.04497611 0.118498016 0 -0.5017703396 -1.9073335231 0.0245994106 0 4.2225140499 -0.1531744495 0.8597404179 0 -1.8285245088 -1.7383849007 -0.7181652969 0 5.2623375155 0.9285276637 0.5529046657 0 6.5816665221 0.7174662881 1.2989090111 0 -2.4003046437 0.628243941 -1.3823259252 0 -2.9466864072 1.819741487 -0.7513310808 0 -3.3183820553 1.6243421752 0.5302141217 0 2.2717931397 -2.0197951515 0.1828235854 0 1.6640004761 -1.0458995341 1.5128304806 0 0.7215114224 -0.8398100067 -1.3952328834 0 0.133668488 0.154158711 -0.0722311179 0 2.4838895557 1.0292081951 0.3735163527 0 3.0867784087 0.0611679337 -0.962653466 0 -0.6856703005 -1.915231671 1.1053461046 0 -0.1148022552 -2.8997367989 -0.2312163612 0 4.6383989551 -1.1359583877 0.6017117119 0 4.033044806 -0.1738620749 1.9410276803 0 -2.5392945294 -2.515376165 -0.4285713018 0 -1.6808121728 -1.8085703096 -1.7962413784 0 5.4511583607 0.9498233619 -0.5274161406 0 4.8472370227 1.9101126868 0.8124841623 0 7.3069321434 1.5023114702 1.0635609891 0 6.4249187678 0.7219255595 2.3828323631 0 7.0330205221 -0.2444604742 1.0335605535 0 -3.0245900224 2.7575692557 -1.2816758717 0 -3.7518709261 2.3348633827 1.2206968142 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H19NOS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0519,-.0022,1.0634;-1.951,.5218,-2.54;-2.4554,-.428,-.4931;1.8583,-1.0343,.4326;.5369,-.8365,-.3143;2.8977,.045,.1185;-.5018,-1.9073,.0246;4.2225,-.1532,.8597;-1.8285,-1.7384,-.7182;5.2623,.9285,.5529;6.5817,.7175,1.2989;-2.4003,.6282,-1.3823;-2.9467,1.8197,-.7513;-3.3184,1.6243,.5302;2.2718,-2.0198,.1828;1.664,-1.0459,1.5128;.7215,-.8398,-1.3952;.1337,.1542,-.0722;2.4839,1.0292,.3735;3.0868,.0612,-.9627;-.6857,-1.9152,1.1053;-.1148,-2.8997,-.2312;4.6384,-1.136,.6017;4.033,-.1739,1.941;-2.5393,-2.5154,-.4286;-1.6808,-1.8086,-1.7962;5.4512,.9498,-.5274;4.8472,1.9101,.8125;7.3069,1.5023,1.0636;6.4249,.7219,2.3828;7.033,-.2445,1.0336;-3.0246,2.7576,-1.2817;-3.7519,2.3349,1.2207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point octhilinone CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 809 A 725 A 725 1035 809 58 58 981.0581500792 33 33 33 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 -0.0296363889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.804080 0.000000 1.720449 2.312149 0.000000 5.056942 5.076254 4.453354 0.000000 3.933645 3.603988 3.025381 1.530638 0.000000 6.024292 5.550179 5.408609 1.530990 2.556836 0.000000 3.348369 3.818122 2.504634 2.549197 1.529826 3.921297 0.000000 7.278790 7.079966 6.819101 2.559008 3.927939 1.530979 5.108170 0.000000 2.772164 2.905596 1.469961 3.925868 2.563573 5.120289 1.529876 6.451182 0.000000 8.381694 7.858977 7.905539 3.931278 5.118279 2.561444 6.445631 1.531490 7.681690 0.000000 9.663240 9.358507 9.283952 5.111725 6.446390 3.926499 7.660843 2.552741 8.990612 1.530261 0.000000 2.608394 1.246339 1.381763 4.918703 3.451627 5.537263 3.465981 7.035567 2.523683 7.908943 9.374049 0.000000 2.573704 2.423896 2.315219 5.712717 4.402550 6.169520 4.524464 7.608244 3.729832 8.359627 9.808568 1.454769 0.000000 1.732355 3.537144 2.450304 5.820303 4.651078 6.426764 4.545512 7.754564 3.884078 8.608915 9.971172 2.343691 1.348591 0.000000 5.760846 5.630751 5.033593 1.097498 2.157992 2.158506 2.780348 2.783487 4.207562 4.215794 5.226209 5.593773 6.545778 6.682101 0.000000 4.850831 5.652536 4.623321 1.097628 2.156933 2.157807 2.765405 2.787378 4.201739 4.215193 5.228639 5.263389 5.881901 5.737583 1.756930 0.000000 4.580927 3.210413 3.328072 2.161257 1.096623 2.794624 2.156838 4.220591 2.787210 5.247986 6.635128 3.449795 4.576407 5.108829 2.507190 3.063918 0.000000 3.385522 3.251271 2.686864 2.154450 1.096661 2.772731 2.159377 4.204959 2.801634 5.224336 6.616194 2.891734 3.567062 3.800136 3.059854 2.508879 1.756094 0.000000 5.673124 5.330488 5.222154 2.157107 2.782916 1.097710 4.202283 2.158068 5.239108 2.786053 4.212518 5.205680 5.601909 5.834817 3.062314 2.505260 3.118923 2.547144 0.000000 6.464665 5.298992 5.583483 2.157792 2.779920 1.097684 4.210386 2.157999 5.240073 2.789675 4.214218 5.532249 6.288079 6.760048 2.511320 3.062338 2.567757 3.085832 1.756681 0.000000 3.043062 4.563837 2.810516 2.774930 2.161863 4.201983 1.096310 5.220674 2.159302 6.615962 7.731931 3.949399 4.744414 4.448655 3.099770 2.538254 3.064243 2.518011 4.387643 4.734358 0.000000 4.324120 4.517630 3.414173 2.795245 2.165293 4.227134 1.095468 5.248438 2.126664 6.647111 7.763255 4.358351 5.528432 5.595533 2.577123 3.105246 2.509513 3.068109 4.749264 4.421773 1.755432 0.000000 7.787080 7.485889 7.212609 2.787114 4.213150 2.158290 5.229667 1.097909 6.627676 2.157263 2.774447 7.522776 8.252297 8.422276 2.560753 3.112121 4.406529 4.734047 3.062994 2.507564 5.404316 5.137860 0.000000 7.141114 7.508136 6.934657 2.783057 4.212861 2.158371 5.219403 1.097957 6.623974 2.157153 2.775294 7.285330 7.742086 7.698533 3.098509 2.560503 4.747670 4.400675 2.510847 3.063009 5.098726 5.417903 1.756659 0.000000 2.967279 3.745483 2.090092 4.719504 3.506396 6.034513 2.174071 7.277486 1.092142 8.584243 9.829923 3.288056 4.366164 4.320129 4.875035 4.857581 3.791413 3.794486 6.199984 6.211000 2.479717 2.462691 7.381298 7.368401 0.000000 3.649710 2.461062 2.050391 4.253504 2.838936 5.297586 2.171487 6.681604 1.090410 7.824163 9.177656 2.574308 3.982326 4.458578 4.425427 4.766487 2.621157 3.180701 5.486855 5.188517 3.069347 2.468266 6.792276 7.020514 1.762693 0.000000 8.702785 7.682805 8.025766 4.215129 5.233167 2.785000 6.626117 2.156473 7.762515 1.096905 2.160440 7.904414 8.445750 8.858803 4.408110 4.742160 5.130834 5.395922 3.102042 2.563090 6.966715 6.773977 2.507188 3.060544 8.710035 7.751365 0.000000 8.131156 7.705994 7.778147 4.212837 5.233761 2.785882 6.618575 2.156308 7.760168 1.096904 2.160384 7.680315 7.949775 8.175492 4.740629 4.400169 5.427495 5.107233 2.560097 3.109489 6.732911 6.988977 3.060488 2.505887 8.699771 7.952954 1.755622 0.000000 10.467481 9.982790 10.072346 6.043224 7.293926 4.739040 8.583761 3.506538 9.855619 2.184117 1.094249 10.048721 10.417835 10.639392 6.207540 6.207890 7.409384 7.386694 4.895072 4.898177 8.692700 8.725630 3.780852 3.781249 10.738550 9.995997 2.506062 2.505881 0.000000 9.595548 9.717512 9.404960 5.267078 6.661185 4.245811 7.775171 2.817125 9.153613 2.177823 1.095208 9.595299 9.942593 9.958838 5.441096 5.152519 7.017240 6.777133 4.434353 4.772008 7.690712 7.919447 3.133014 2.592043 9.936862 9.464193 3.077287 2.523264 1.768453 0.000000 10.087833 9.698964 9.612198 5.269064 6.660798 4.245254 7.781788 2.817356 9.155727 2.177671 1.095186 9.776796 10.346077 10.530779 5.152170 5.449622 6.788860 6.998766 4.769956 4.432957 7.897773 7.729264 2.591423 3.135018 9.946060 9.294358 2.522945 3.077127 1.768372 1.767547 0.000000 3.621696 2.781103 3.330680 6.415582 5.151497 6.662724 5.461895 8.098062 4.686333 8.682410 10.153896 2.221236 1.080211 2.157189 7.281459 6.652708 5.194931 4.267915 6.005851 6.687390 5.744866 6.447902 8.799324 8.293933 5.363511 4.787499 8.699147 8.189588 10.668466 10.337586 10.748397 0.000000 2.444730 4.546753 3.500192 6.591388 5.550469 7.118631 5.476316 8.361306 4.904059 9.147660 10.459641 3.393377 2.191476 1.081443 7.504982 6.391132 6.077235 4.639456 6.427065 7.530195 5.241965 6.537382 9.100900 8.210816 5.264528 5.528042 9.469424 8.619264 11.091211 10.369145 11.090618 2.639979 0.000000 C11H19NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;3;2;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0366,-.0567,-1.4801;-2.4507,-.4854,2.254;-2.6657,.4108,.1335;1.7333,1.0223,-.1931;.3209,.8342,.3658;2.7216,-.0423,.2906;-.6632,1.8897,-.1421;4.1367,.1463,-.2623;-2.0806,1.7304,.4113;5.1264,-.9208,.2144;6.5368,-.7195,-.3443;-2.7328,-.623,1.0479;-3.1817,-1.8331,.3766;-3.3704,-1.6715,-.9489;2.1048,2.0162,.0873;1.6926,1.0062,-1.2899;.3519,.8651,1.4615;-.0415,-.1647,.0946;2.3506,-1.0351,.0049;2.7571,-.0308,1.3876;-.6936,1.87,-1.2378;-.3189,2.8905,.1404;4.5094,1.1378,.0268;4.1008,.1393,-1.3596;-2.746,2.4954,.0055;-2.0858,1.8278,1.4973;5.1618,-.9145,1.3107;4.7548,-1.9111,-.0761;7.2242,-1.4937,.01;6.5337,-.7515,-1.4391;6.9435,.2515,-.0425;-3.3304,-2.7581,.9142;-3.7006,-2.4014,-1.6753; 1.1081066 0.1987557 0.1951022 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= 725 RedAO= T EigKep= 2.49D-06 NBF= 725 NBsUse= 725 1.00D-06 EigRej= -1.00D+00 NBFU= 725 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= 792 792 792 792 792 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -959.007421027712 -959.048340424075 -0.040919396363 -959.048296664320 0.000043759755 -959.048620714444 -0.000324050124 -959.048658788173 -0.000038073729 -959.048662129147 -0.000003340974 -959.048662517905 -0.000000388759 -959.048662550708 -0.000000032803 -959.048662554044 -0.000000003335 -959.048662554177 -0.000000000133 -959.048662554269 -0.000000000093 -959.048662554 11 9.556560396333e+02 -4.212266666580e+03 1.316524600932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773543939 LenY= 3772888649 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. PT9924.400S 2022-07-19T15:53:33.000 -88.91175 -19.09927 -14.37761 -10.28241 -10.22489 -10.20902 -10.18656 -10.16383 -10.15513 -10.15366 -10.15270 -10.15132 -10.15102 -10.14741 -7.99415 -5.95873 -5.95363 -5.94886 -1.04423 -0.96590 -0.83850 -0.80243 -0.77873 -0.74768 -0.74332 -0.70127 -0.65314 -0.61410 -0.59752 -0.57322 -0.56829 -0.55340 -0.50594 -0.48065 -0.47310 -0.46718 -0.44985 -0.44189 -0.43496 -0.42539 -0.41767 -0.41089 -0.40067 -0.38594 -0.37945 -0.36544 -0.36319 -0.35309 -0.35092 -0.33480 -0.32995 -0.31881 -0.31843 -0.31367 -0.30386 -0.28332 -0.28018 -0.23542 -0.04745 -0.03421 0.00668 0.01628 0.01743 0.02200 0.02818 0.03070 0.03703 0.04120 0.04379 0.04688 0.05108 0.05554 0.06028 0.06540 0.06562 0.07254 0.07811 0.07952 0.08330 0.08815 0.08868 0.09643 0.09818 0.10390 0.10707 0.11088 0.11678 0.12468 0.12679 0.13125 0.13538 0.13715 0.14028 0.14630 0.14944 0.15361 0.15985 0.16311 0.16644 0.17068 0.17523 0.17948 0.18203 0.18558 0.18742 0.18786 0.19211 0.19547 0.20148 0.20558 0.20702 0.20883 0.21238 0.21401 0.21736 0.22083 0.22596 0.22685 0.23243 0.23657 0.24117 0.24459 0.24686 0.24857 0.25267 0.25533 0.26056 0.26339 0.27215 0.27468 0.27917 0.28154 0.28894 0.29075 0.29496 0.29994 0.30443 0.30949 0.31266 0.31603 0.31817 0.32177 0.32708 0.33460 0.33925 0.34276 0.34637 0.35291 0.35565 0.36174 0.36404 0.36837 0.37395 0.37547 0.38133 0.38856 0.38977 0.39677 0.40040 0.40744 0.41257 0.41815 0.42362 0.42601 0.43453 0.43904 0.44216 0.44511 0.45543 0.46161 0.47016 0.47850 0.48280 0.48907 0.49539 0.50964 0.51478 0.52123 0.52135 0.52962 0.53358 0.53550 0.54824 0.54935 0.56352 0.56545 0.57053 0.57343 0.57680 0.58083 0.58593 0.59062 0.59124 0.59915 0.60174 0.60715 0.60780 0.61098 0.62110 0.62855 0.63081 0.63482 0.63967 0.64198 0.64776 0.65158 0.65595 0.65961 0.66276 0.66905 0.67406 0.67949 0.68756 0.68858 0.68996 0.69798 0.70740 0.71402 0.71676 0.71898 0.72487 0.73996 0.74538 0.74707 0.75854 0.76271 0.76992 0.77374 0.78467 0.79207 0.80016 0.80255 0.81761 0.82396 0.82438 0.83685 0.85045 0.85660 0.87385 0.87867 0.88629 0.89328 0.90215 0.90587 0.91386 0.92289 0.92763 0.94242 0.94898 0.96050 0.97094 0.97786 0.98444 0.99031 0.99628 1.00685 1.02272 1.03212 1.04066 1.04643 1.05449 1.05775 1.06589 1.07493 1.07855 1.08955 1.09437 1.09698 1.10102 1.10551 1.11516 1.12165 1.12424 1.13026 1.13659 1.14752 1.15065 1.15503 1.15740 1.16050 1.16412 1.17328 1.17857 1.18361 1.19011 1.19373 1.20150 1.20330 1.21174 1.21549 1.22784 1.23012 1.23695 1.24376 1.25137 1.26119 1.26298 1.26768 1.27433 1.27890 1.28989 1.29972 1.30655 1.31197 1.31561 1.32042 1.33166 1.34751 1.35072 1.35270 1.36702 1.37320 1.37962 1.38665 1.39786 1.40284 1.41303 1.41399 1.43110 1.43339 1.43920 1.44137 1.44688 1.45908 1.46259 1.46618 1.46860 1.47774 1.48071 1.48920 1.49669 1.50047 1.51178 1.52013 1.52547 1.53046 1.53910 1.54846 1.55185 1.56749 1.57589 1.58308 1.59821 1.60257 1.61243 1.62098 1.62380 1.63653 1.65113 1.65673 1.66803 1.67558 1.68094 1.69787 1.72212 1.72854 1.73360 1.74567 1.75007 1.76612 1.77564 1.77933 1.79324 1.80114 1.81830 1.83488 1.84349 1.85490 1.86702 1.86975 1.88329 1.89015 1.89589 1.90538 1.91602 1.92430 1.93133 1.94420 1.95861 1.96778 1.97607 1.98999 1.99560 2.01587 2.02729 2.04264 2.04938 2.05556 2.06984 2.09571 2.09942 2.10779 2.11880 2.11994 2.13423 2.14406 2.15458 2.17111 2.18983 2.19929 2.21310 2.22010 2.23500 2.26305 2.26760 2.28874 2.31040 2.31451 2.32570 2.37506 2.37946 2.39277 2.40517 2.42297 2.44343 2.45458 2.49459 2.50448 2.51913 2.53508 2.55129 2.59443 2.62522 2.66464 2.67159 2.71167 2.72473 2.73064 2.73634 2.76195 2.78125 2.80804 2.81199 2.81649 2.83457 2.85398 2.86426 2.87277 2.88018 2.89996 2.90265 2.91054 2.92662 2.94525 2.94862 2.95976 2.96970 2.97838 2.99227 3.01007 3.01365 3.02617 3.03657 3.04146 3.06037 3.06743 3.08753 3.09038 3.09269 3.10417 3.10979 3.12427 3.13363 3.14450 3.15358 3.16476 3.17688 3.18241 3.19048 3.20758 3.21158 3.21577 3.22928 3.23594 3.24104 3.24833 3.25613 3.26815 3.27129 3.27937 3.28545 3.29592 3.30496 3.31334 3.31664 3.32634 3.34243 3.35193 3.35970 3.36925 3.37417 3.41374 3.42243 3.43276 3.44097 3.44866 3.45932 3.50100 3.52367 3.53353 3.54059 3.56453 3.56989 3.57236 3.59640 3.60897 3.62793 3.64832 3.65236 3.67280 3.68048 3.68448 3.69984 3.70645 3.72047 3.72671 3.75062 3.76356 3.80921 3.83003 3.86359 3.87019 3.88022 3.89935 3.90400 3.91184 3.92003 3.92883 3.96645 3.99404 3.99722 4.01155 4.03461 4.06038 4.08769 4.10573 4.11996 4.13137 4.14836 4.15891 4.16862 4.18857 4.20830 4.21218 4.22522 4.23236 4.24376 4.26134 4.27706 4.28053 4.28767 4.29733 4.31043 4.31634 4.32677 4.33281 4.34133 4.36631 4.38016 4.39994 4.42516 4.43003 4.43188 4.45479 4.46433 4.46773 4.48705 4.48985 4.49968 4.51400 4.51502 4.52624 4.52769 4.55181 4.56652 4.57091 4.58187 4.60828 4.61650 4.62327 4.63433 4.63808 4.65927 4.67444 4.68917 4.69892 4.71530 4.74455 4.75093 4.77561 4.79094 4.80910 4.81607 4.83253 4.85582 4.86637 4.87481 4.89351 4.90024 4.91883 4.92470 4.93417 4.98657 5.01991 5.09630 5.11538 5.13300 5.19875 5.23175 5.25324 5.34312 5.35738 5.39826 5.42086 5.44652 5.47934 5.51889 5.55796 5.56456 5.57401 5.57804 5.59325 5.60237 5.62623 5.65586 5.69613 5.72290 5.76262 5.77701 5.79405 5.79965 5.83602 5.85128 5.86020 5.86483 5.87269 5.89329 6.04620 6.18090 6.26124 6.76226 6.86100 7.08765 7.13172 7.15404 7.17218 7.17770 7.18047 7.20665 7.21660 7.25435 7.26537 7.28228 7.32658 7.34229 7.35106 7.37579 7.38989 7.39115 7.42072 7.43321 7.47389 7.48322 7.54271 7.60170 7.63398 7.65168 7.67500 7.69638 7.73154 7.77152 7.82532 7.84713 7.86989 7.87586 7.89013 7.95735 7.97003 8.01605 8.06644 8.08508 8.11612 8.14058 8.17183 8.19372 8.22625 8.24051 8.28222 8.34116 8.35097 8.40546 8.42735 8.47853 8.51562 8.63540 8.66547 8.75345 8.79080 10.33723 10.58720 10.66320 11.09399 11.19761 14.41266 14.45109 14.65978 14.80885 15.07728 17.38132 17.82893 17.92035 24.19416 24.23432 24.30337 24.36427 24.43123 24.49047 24.53319 24.55591 24.55802 25.15268 25.62753 36.01922 50.40839 189.62324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.075351 -0.928003 -0.447874 -0.342788 -0.415916 -0.240498 -0.014212 -0.361835 -0.140552 -0.134132 -0.598999 0.917074 -0.015381 -0.296559 0.158801 0.159575 0.167570 0.177469 0.155337 0.156164 0.173078 0.156510 0.155812 0.155890 0.168395 0.180851 0.148430 0.148289 0.146444 0.155746 0.155752 0.178279 0.196637 -0.00000 -0.4382 0.5380 -5.8976 5.9383 -94.3481 -84.1377 -105.7860 3.8263 16.7574 6.0848 0.4092 10.6196 -11.0288 3.8263 16.7574 6.0848 -47.6871 -6.2067 -42.8921 -39.9565 -19.4711 -37.9470 16.2038 2.0427 -2.7248 -13.9491 -6853.2106 -764.6819 -705.9651 92.1800 160.8561 52.2576 14.7685 116.8523 36.5095 -1134.4305 -1254.6218 -231.8331 58.4895 21.8183 8.9995 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-19T00:00:00.000 0 Single Point octhilinone CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-959.0486626 RMSD=4.363e-09 Dipole=-0.4946607,-0.2703612,2.2672806 Quadrupole=3.6413807,7.6430441,-11.2844248,-3.2133214,-10.8960528,4.4780397 PG=C01 [X(C11H19N1O1S1)] 0 -3.0518591382 -0.0022190479 1.0634275615 0 -1.9509964362 0.5218123655 -2.539976401 0 -2.455385832 -0.4279679491 -0.4931395015 0 1.8582775413 -1.0343397466 0.4325940667 0 0.5369392993 -0.8365284974 -0.3142589675 0 2.8976766021 0.04497611 0.118498016 0 -0.5017703396 -1.9073335231 0.0245994106 0 4.2225140499 -0.1531744495 0.8597404179 0 -1.8285245088 -1.7383849007 -0.7181652969 0 5.2623375155 0.9285276637 0.5529046657 0 6.5816665221 0.7174662881 1.2989090111 0 -2.4003046437 0.628243941 -1.3823259252 0 -2.9466864072 1.819741487 -0.7513310808 0 -3.3183820553 1.6243421752 0.5302141217 0 2.2717931397 -2.0197951515 0.1828235854 0 1.6640004761 -1.0458995341 1.5128304806 0 0.7215114224 -0.8398100067 -1.3952328834 0 0.133668488 0.154158711 -0.0722311179 0 2.4838895557 1.0292081951 0.3735163527 0 3.0867784087 0.0611679337 -0.962653466 0 -0.6856703005 -1.915231671 1.1053461046 0 -0.1148022552 -2.8997367989 -0.2312163612 0 4.6383989551 -1.1359583877 0.6017117119 0 4.033044806 -0.1738620749 1.9410276803 0 -2.5392945294 -2.515376165 -0.4285713018 0 -1.6808121728 -1.8085703096 -1.7962413784 0 5.4511583607 0.9498233619 -0.5274161406 0 4.8472370227 1.9101126868 0.8124841623 0 7.3069321434 1.5023114702 1.0635609891 0 6.4249187678 0.7219255595 2.3828323631 0 7.0330205221 -0.2444604742 1.0335605535 0 -3.0245900224 2.7575692557 -1.2816758717 0 -3.7518709261 2.3348633827 1.2206968142