Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Acephate/ CONF20 octanol EM64L-G16RevC.01 26-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 48 48 296 (5D, 7F) 6-311+G(d,p) 54 54 C1[X(C4H10NO3PS)] C1[X(C4H10NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 173.08646099999993 0 1 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8989,1.5537,.1593;.4281,-.44,.4683;1.3529,-1.3046,-.5099;.5079,-.7394,1.9137;-2.2858,.4506,1.0959;-1.0289,-.7722,-.3173;-2.2248,-.2423,.1027;-3.4011,-.5895,-.7601;.7076,1.69,-1.6429;2.7636,-1.3655,-.2784;-1.0154,-1.3228,-1.1677;-3.2396,-.2476,-1.7837;-4.3058,-.1286,-.3722;-3.5426,-1.6708,-.7975;-.3157,1.4834,-1.9491;1.398,1.0372,-2.1716;.9416,2.722,-1.8994;3.21,-.3695,-.2631;3.1925,-1.931,-1.1016;2.9857,-1.8733,.6602; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-4973193/Gau-32156.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-4973193/" chk=/home/valentin/Almacen/Insecticides/Acephate/gaussian/octanol/CONF20/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Acephate/ CONF20 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 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 (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 1 1 2 2 2 3 5 6 6 7 8 8 8 9 9 9 10 10 10 2 9 3 4 6 10 7 7 11 8 12 13 14 15 16 17 18 19 20 2.0717 1.8174 1.5999 1.4782 1.6883 1.4309 1.2126 1.3738 1.0132 1.4995 1.0912 1.0868 1.0911 1.0879 1.0874 1.0888 1.0915 1.0869 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 7 5 5 6 7 7 7 12 12 13 1 1 1 15 15 16 3 3 3 18 18 19 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 3 4 6 4 6 6 10 7 11 11 6 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 101.3132 107.3072 109.178 108.4242 117.2047 96.2011 117.4981 119.6011 122.2168 119.0801 118.5376 120.9691 124.3407 114.6899 110.5529 110.4546 110.54 108.9737 107.3044 108.9372 111.3374 111.7362 106.3874 110.2619 108.4116 108.5388 111.5054 106.7706 111.0979 108.9052 109.2565 109.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 2 2 2 1 4 6 1 1 3 3 4 4 2 2 2 2 2 11 11 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 2 2 2 9 9 9 3 3 3 6 6 6 6 6 6 10 10 10 7 7 7 7 8 8 8 8 8 8 3 4 6 15 16 17 10 10 10 7 11 7 11 7 11 18 19 20 5 8 5 8 12 13 14 12 13 14 53.0106 -179.0109 -49.878 62.2045 -61.5748 -179.8703 68.3757 -54.7894 179.8967 -68.3436 106.909 -178.9293 -3.6767 55.9719 -128.7755 -56.5095 -175.3556 65.629 -2.8995 176.8979 -178.1768 1.6206 121.0474 0.3538 -120.2857 -58.7421 -179.4358 59.9248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 306 A 296 A 468 306 812.1562263648 20 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= 296 RedAO= T EigKep= 2.47D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Berny optimization. local minimum Step number 12 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00303 0.00600 0.00916 0.01290 0.01489 0.02105 0.02904 0.04036 0.07478 0.07478 0.09674 0.10103 0.10200 0.10315 0.10701 0.11706 0.13167 0.13882 0.15942 0.15976 0.15986 0.16000 0.16006 0.16064 0.16215 0.16268 0.16638 0.18557 0.20498 0.21640 0.23284 0.24231 0.25146 0.25189 0.26691 0.30019 0.32656 0.34614 0.34712 0.34742 0.34854 0.35008 0.35067 0.35139 0.35180 0.35468 0.37478 0.39278 0.45460 0.48842 0.52880 0.84839 0.99164 -7.36783958e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.96654 3.48105 3.04372 2.81257 3.20702 2.74678 2.30908 2.61546 1.91769 2.84482 2.06729 2.05707 2.06708 2.05954 2.05899 2.06119 2.06433 2.05623 2.06178 1.74638 1.88031 1.92133 1.90674 2.03350 1.66437 2.03889 2.10314 2.18039 2.03951 2.06313 2.11877 2.16300 2.00142 1.92162 1.90932 1.92122 1.91490 1.88233 1.91431 1.92772 1.93373 1.84472 1.93532 1.90895 1.91113 1.92720 1.84442 1.92270 1.91850 1.92581 1.92375 0.92308 -3.12577 -0.86500 1.11239 -1.03910 -3.10782 1.27430 -0.89380 -3.05084 -1.18527 1.93722 -3.12093 0.00156 1.00931 -2.15138 -1.04249 -3.11637 1.08906 -0.00075 3.13848 -3.12300 0.01622 2.09983 -0.00579 -2.11045 -1.03933 3.13823 1.03358 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00008 0.00007 0.00002 0.00003 -0.00006 -0.00009 -0.00003 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00010 -0.00018 0.00003 0.00017 0.00013 -0.00000 -0.00015 0.00009 0.00009 -0.00013 0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00008 0.00005 0.00003 0.00002 -0.00001 -0.00007 -0.00002 -0.00040 -0.00035 -0.00039 -0.00051 -0.00051 -0.00058 -0.00031 -0.00029 -0.00017 0.00075 -0.00025 0.00090 -0.00009 0.00082 -0.00018 0.00029 0.00026 0.00026 -0.00046 -0.00045 0.00055 0.00056 -0.00024 -0.00021 -0.00024 -0.00026 -0.00023 -0.00026 0.00006 0.00004 -0.00006 -0.00004 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00005 0.00006 0.00002 -0.00005 -0.00004 0.00002 0.00000 -0.00008 -0.00002 0.00005 -0.00004 0.00003 -0.00003 0.00000 -0.00000 0.00002 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00000 0.00005 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00003 0.00000 0.00023 0.00023 0.00021 0.00064 0.00061 0.00064 0.00018 0.00013 0.00014 0.00033 0.00005 0.00027 -0.00000 0.00031 0.00003 0.00010 0.00011 0.00012 -0.00033 -0.00039 -0.00005 -0.00011 -0.00026 -0.00023 -0.00027 -0.00020 -0.00017 -0.00020 -0.00002 0.00012 -0.00004 -0.00001 -0.00005 -0.00004 -0.00003 -0.00007 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 -0.00013 0.00005 0.00012 0.00008 0.00002 -0.00015 0.00002 0.00007 -0.00007 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00004 -0.00006 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00007 -0.00002 0.00008 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00018 -0.00012 -0.00019 0.00013 0.00011 0.00006 -0.00013 -0.00016 -0.00003 0.00107 -0.00020 0.00118 -0.00009 0.00113 -0.00014 0.00039 0.00037 0.00038 -0.00079 -0.00084 0.00050 0.00045 -0.00051 -0.00044 -0.00051 -0.00046 -0.00040 -0.00046 3.96651 3.48116 3.04368 2.81255 3.20697 2.74674 2.30905 2.61539 1.91769 2.84483 2.06729 2.05707 2.06706 2.05953 2.05896 2.06117 2.06432 2.05622 2.06178 1.74634 1.88018 1.92138 1.90686 2.03358 1.66439 2.03875 2.10315 2.18046 2.03944 2.06311 2.11878 2.16300 2.00140 1.92159 1.90937 1.92126 1.91484 1.88232 1.91432 1.92768 1.93369 1.84469 1.93539 1.90893 1.91120 1.92723 1.84444 1.92270 1.91849 1.92577 1.92373 0.92290 -3.12589 -0.86518 1.11252 -1.03900 -3.10776 1.27416 -0.89396 -3.05087 -1.18419 1.93702 -3.11975 0.00147 1.01044 -2.15152 -1.04210 -3.11600 1.08944 -0.00154 3.13764 -3.12251 0.01667 2.09932 -0.00624 -2.11096 -1.03979 3.13784 1.03312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001405 0.000571 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.681101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 3 5 6 6 7 8 8 8 9 9 9 10 10 10 2 9 3 4 6 10 7 7 11 8 12 13 14 15 16 17 18 19 20 2.099 1.8421 1.6107 1.4883 1.6971 1.4535 1.2219 1.384 1.0148 1.5054 1.094 1.0886 1.0938 1.0899 1.0896 1.0907 1.0924 1.0881 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 7 5 5 6 7 7 7 12 12 13 1 1 1 15 15 16 3 3 3 18 18 19 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 3 4 6 4 6 6 10 7 11 11 6 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 100.0604 107.7338 110.0841 109.2483 116.511 95.3616 116.82 120.5008 124.9272 116.8555 118.2086 121.3963 123.9307 114.6728 110.1006 109.3963 110.0777 109.7154 107.8493 109.6821 110.4503 110.7948 105.6948 110.8857 109.3746 109.4996 110.4205 105.6773 110.1625 109.922 110.3406 110.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 2 2 2 1 4 6 1 1 3 3 4 4 2 2 2 2 2 11 11 5 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 2 2 2 9 9 9 3 3 3 6 6 6 6 6 6 10 10 10 7 7 7 7 8 8 8 8 8 3 4 6 15 16 17 10 10 10 7 11 7 11 7 11 18 19 20 5 8 5 8 12 13 14 12 13 52.8887 -179.0934 -49.5607 63.7353 -59.5363 -178.0648 73.0119 -51.211 -174.8003 -67.9109 110.9946 -178.8159 0.0897 57.8294 -123.265 -59.7305 -178.555 62.3984 -0.0429 179.8215 -178.9349 0.9295 120.3114 -0.3319 -120.9198 -59.5492 179.8075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0183461276 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.8989,1.5537,.1593;.4281,-.44,.4683;1.3529,-1.3046,-.5099;.5079,-.7394,1.9137;-2.2858,.4506,1.0959;-1.0289,-.7722,-.3173;-2.2248,-.2423,.1027;-3.4011,-.5895,-.7601;.7076,1.69,-1.6429;2.7636,-1.3655,-.2784;-1.0154,-1.3228,-1.1677;-3.2396,-.2476,-1.7837;-4.3058,-.1286,-.3722;-3.5426,-1.6708,-.7975;-.3157,1.4834,-1.9491;1.398,1.0372,-2.1716;.9416,2.7219,-1.8994;3.21,-.3695,-.2631;3.1925,-1.931,-1.1016;2.9857,-1.8733,.6602; 0.000000 2.071743 0.000000 2.970542 1.599941 0.000000 2.913637 1.478207 2.628187 0.000000 3.498094 2.924452 4.347423 3.144767 0.000000 3.058306 1.688268 2.448182 2.709222 2.252180 0.000000 3.603695 2.685273 3.782068 3.315783 1.212613 1.373827 0.000000 4.891675 4.024176 4.814026 4.738308 2.402166 2.420105 1.499502 0.000000 1.817359 3.011999 3.266182 4.311715 4.242369 3.291642 3.921730 4.780882 0.000000 3.491525 2.620862 1.430886 3.207117 5.539325 3.838850 5.127527 6.232045 3.927519 0.000000 3.701341 2.353638 2.458070 3.486506 3.143723 1.013207 2.060092 2.528917 3.503104 3.882534 0.000000 4.913944 4.308169 4.881685 5.287336 3.112807 2.704207 2.142022 1.091246 4.399358 6.289217 2.546042 0.000000 5.495556 4.817957 5.781226 5.363715 2.563424 3.339923 2.137461 1.086825 5.482301 7.177397 3.589584 1.772913 0.000000 5.571298 4.345482 4.917586 4.962271 3.108825 2.712328 2.141787 1.091147 5.483921 6.334903 2.577707 1.757774 1.772429 0.000000 2.434172 3.177478 3.553671 4.532090 3.770949 2.873840 3.291284 3.902594 1.087926 4.515509 2.995826 3.401874 4.583181 4.656986 0.000000 2.439016 3.176791 2.871847 4.542925 4.958964 3.549935 4.464785 5.260203 1.087361 3.349994 3.521657 4.827839 6.093395 5.799162 1.784738 0.000000 2.367442 3.983445 4.279401 5.168059 4.954551 4.312187 4.777209 5.578788 1.088793 4.759719 4.552530 5.129713 6.163845 6.373230 1.765587 1.766540 0.000000 3.036183 2.877294 2.093792 3.489481 5.720439 4.258282 5.448581 6.633385 3.522418 1.091522 4.425053 6.627502 7.520382 6.897515 4.325073 2.984079 4.168973 0.000000 4.358141 3.511320 2.031325 4.209368 6.364956 4.447202 5.800753 6.737305 4.424831 1.086900 4.252111 6.683549 7.746195 6.746902 4.968230 3.629772 5.229968 1.772442 0.000000 4.043558 2.938101 2.087655 2.999423 5.777469 4.276030 5.488175 6.667538 4.815713 1.089976 4.433145 6.882506 7.567989 6.692048 5.382822 4.360167 5.643265 1.778823 1.774802 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9218,1.4266,.7727;.4606,-.5319,.279;1.4032,-.949,-.9446;.5245,-1.3676,1.4967;-2.2667,.0424,1.1646;-.9843,-.536,-.5941;-2.1889,-.2117,-.0185;-3.3521,-.1993,-.9647;.7519,2.2499,-.8386;2.8113,-1.0928,-.7351;-.9567,-.7143,-1.5911;-3.1802,.5125,-1.7738;-4.2645,.0741,-.4413;-3.4859,-1.1819,-1.4199;-.2662,2.1765,-1.2151;1.4531,1.8537,-1.5691;.9821,3.3009,-.6723;3.2507,-.1799,-.3291;3.254,-1.2948,-1.707;3.0251,-1.9242,-.0634; 1.3878606 0.7501287 0.6649392 -88.86179 -77.19082 -19.17118 -19.11669 -19.10363 -14.35585 -10.30081 -10.22697 -10.20059 -10.17422 -7.94941 -6.67451 -5.91301 -5.90936 -5.90337 -4.83700 -4.83594 -4.83471 -1.09082 -1.07210 -0.99934 -0.93488 -0.80356 -0.75822 -0.72448 -0.67029 -0.62089 -0.58324 -0.54154 -0.49801 -0.49368 -0.47556 -0.46893 -0.45829 -0.43933 -0.43452 -0.42963 -0.41003 -0.40316 -0.38685 -0.37638 -0.36185 -0.33568 -0.32115 -0.31304 -0.30581 -0.28542 -0.26223 -0.02126 -0.00725 0.00693 0.01645 0.02203 0.02716 0.03481 0.04255 0.04798 0.05148 0.05621 0.05833 0.06872 0.07241 0.07496 0.08304 0.09038 0.09420 0.09874 0.10194 0.10563 0.11088 0.11571 0.12190 0.13251 0.13484 0.13735 0.15141 0.15314 0.15773 0.16754 0.17653 0.18669 0.18772 0.19286 0.20559 0.20751 0.21530 0.22172 0.23620 0.24559 0.24724 0.25229 0.26543 0.27022 0.27333 0.27730 0.28183 0.29466 0.30010 0.30456 0.31257 0.31928 0.32693 0.32982 0.33695 0.34725 0.34800 0.35473 0.35949 0.37528 0.38600 0.40971 0.42281 0.43830 0.44513 0.45209 0.46265 0.47623 0.48009 0.49216 0.52455 0.54526 0.56677 0.57587 0.58440 0.59964 0.60881 0.61699 0.63024 0.64271 0.65406 0.66446 0.67695 0.69072 0.70284 0.71261 0.72555 0.73321 0.73704 0.75825 0.77068 0.80915 0.82154 0.83459 0.85964 0.87721 0.90886 0.92462 0.93175 0.94172 0.95971 0.99508 1.00748 1.02343 1.04945 1.07026 1.07932 1.10046 1.11019 1.14485 1.15403 1.16220 1.16946 1.18377 1.19202 1.20977 1.21373 1.23808 1.25992 1.26482 1.30580 1.34004 1.39929 1.43185 1.44981 1.45239 1.45554 1.49948 1.52209 1.54424 1.55792 1.56816 1.57603 1.59169 1.59554 1.60810 1.61355 1.62135 1.64826 1.67351 1.68534 1.70569 1.71263 1.74211 1.75693 1.77753 1.79189 1.80185 1.83166 1.85203 1.87291 1.87638 1.91073 1.97110 1.97615 2.01314 2.03526 2.04450 2.09169 2.12595 2.15344 2.17449 2.20829 2.21890 2.25124 2.25733 2.33565 2.37922 2.43324 2.45068 2.45835 2.48210 2.48594 2.49834 2.50687 2.50971 2.53610 2.54569 2.55150 2.57323 2.59545 2.62392 2.66780 2.68945 2.73460 2.79393 2.80371 2.81704 2.84109 2.84957 2.85522 2.87240 2.89293 2.91798 2.94213 2.98731 3.00289 3.03372 3.08972 3.10930 3.15290 3.20685 3.21375 3.33362 3.34787 3.39901 3.55644 3.57784 3.74109 3.74599 3.78491 3.79124 3.81083 3.86299 3.86772 3.89455 4.03411 4.15228 4.33771 4.87340 4.99476 5.03619 5.04955 5.06088 5.10110 5.21489 5.23554 5.49543 5.75162 7.23488 7.94231 13.93689 13.98421 14.09725 17.34039 17.43042 17.45796 23.84810 23.91144 23.92395 23.96705 35.55029 49.88605 49.92402 49.99993 163.34946 189.13054 1-A. 1.3090 2.4369 -9.9810 10.3572 -62.1360 -72.6666 -81.5870 1.3946 6.5802 2.9138 9.9939 -0.5368 -9.4571 1.3946 6.5802 2.9138 12.5660 16.5588 -28.4753 5.1370 -17.7484 -37.9861 1.2618 4.8226 -17.2146 0.9220 -1329.9971 -620.8273 -446.2160 -33.5265 27.1849 11.9506 1.0898 3.8041 18.1030 -338.5353 -325.1436 -196.8897 8.1623 -7.4436 3.8713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; 0.000000 2.099001 0.000000 3.009918 1.610668 0.000000 2.960838 1.488347 2.636197 0.000000 3.590362 3.012456 4.415632 3.284047 0.000000 3.103954 1.697082 2.446460 2.715608 2.273915 0.000000 3.693926 2.735916 3.803612 3.382146 1.221912 1.384041 0.000000 5.011258 4.064357 4.804947 4.780256 2.410997 2.433381 1.505414 0.000000 1.842090 3.024891 3.280503 4.348532 4.267776 3.311916 3.962304 4.861579 0.000000 3.609583 2.661488 1.453532 3.213906 5.658818 3.863060 5.185585 6.249968 4.041590 0.000000 3.760363 2.337921 2.409412 3.448943 3.162929 1.014797 2.067165 2.536818 3.559289 3.850427 0.000000 5.048013 4.348093 4.862719 5.330998 3.115413 2.715666 2.143590 1.093962 4.496232 6.309019 2.561309 0.000000 5.618144 4.860109 5.777971 5.415650 2.549022 3.345916 2.130648 1.088554 5.562416 7.207210 3.595588 1.784700 0.000000 5.655835 4.347608 4.871754 4.945186 3.118121 2.712910 2.143218 1.093850 5.549919 6.287589 2.566891 1.768284 1.784244 0.000000 2.446221 3.186229 3.576717 4.555570 3.740186 2.893211 3.305150 3.979305 1.089861 4.625276 3.081937 3.507340 4.645747 4.738506 0.000000 2.450630 3.148226 2.840785 4.536086 4.954506 3.521208 4.455458 5.272790 1.089572 3.432208 3.516087 4.850495 6.109594 5.794412 1.794895 0.000000 2.381185 3.997627 4.286261 5.210657 4.999259 4.344815 4.842053 5.698242 1.090734 4.866035 4.622229 5.271404 6.290439 6.474670 1.779387 1.780524 0.000000 3.182664 2.928435 2.100976 3.512600 5.881779 4.311986 5.552414 6.713546 3.673171 1.092397 4.433086 6.714980 7.617562 6.908819 4.468499 3.102658 4.311857 0.000000 4.474828 3.536924 2.037520 4.203794 6.448068 4.444642 5.820285 6.704741 4.541247 1.088108 4.189823 6.650580 7.724910 6.648486 5.079060 3.726254 5.344101 1.785315 0.000000 4.140367 2.943625 2.096756 2.965454 5.860114 4.249537 5.495607 6.623282 4.908076 1.091048 4.341938 6.844362 7.535079 6.571610 5.457059 4.425506 5.737895 1.792288 1.787488 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9694,1.5184,.694;.4761,-.489,.3298;1.3856,-1.0032,-.896;.5583,-1.2727,1.5924;-2.341,.2028,1.1426;-.9908,-.5592,-.5208;-2.2241,-.2016,-.0045;-3.3744,-.3511,-.9641;.755,2.2145,-.998;2.8042,-1.2568,-.7063;-.9471,-.8733,-1.4848;-3.2094,.2713,-1.8485;-4.2976,-.0515,-.4713;-3.4542,-1.3904,-1.2956;-.2845,2.1318,-1.3149;1.4178,1.7192,-1.7069;1.0268,3.268,-.9203;3.3137,-.3473,-.3798;3.1809,-1.5634,-1.6801;2.9493,-2.0554,.0227; 1.3399097 0.7348535 0.6458356 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= 305 305 305 305 305 MxSgAt= 20 MxSgA2= 20. 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= 296 RedAO= T EigKep= 2.61D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 305 305 305 305 305 MxSgAt= 20 MxSgA2= 20. 1 5.14988868e-01 9.58739879e-01 -3.92683338e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003283551 0.010661078 0.006453597 -0.001940760 0.002606973 -0.005636402 -0.005438036 -0.003682755 -0.004380966 0.000483881 -0.005019870 0.010200995 -0.003235496 0.009281358 0.012472583 0.003224061 -0.004068971 -0.001500281 -0.005833551 -0.005311683 -0.008613898 -0.004332588 -0.000695973 -0.002299974 -0.000739059 0.000722164 -0.007975803 0.013785031 -0.002390020 0.000694123 0.001566614 -0.000997489 -0.000689628 0.001273119 0.000872689 -0.001611972 -0.000196111 0.001264103 0.001884626 0.000669440 -0.002122199 0.000479239 -0.001859313 -0.000807599 0.000333283 0.001347120 -0.001944748 -0.000129999 0.000577240 0.001909485 0.000667505 -0.000789203 0.001564691 -0.000269774 -0.000673645 -0.000967315 -0.001583430 -0.001172294 -0.000873920 0.001506177 0.013785031 0.004375109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1178.71982962285 -1178.71983065006 -0.000001027211 -1178.71983065618 -0.000000006112 -1178.71983066262 -0.000000006447 -1178.71983066332 -0.000000000693 -1178.71983066337 -0.000000000058 -1178.71983066335 0.000000000025 -1178.71983066 7 1.175881896663e+03 -4.394149857357e+03 1.236390709136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887243588 LenY= 1887149511 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) PT11430.200S 2023-03-26T08:15:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O N C C C C H H H H H H H H H H 0.017437 0.722298 -0.266725 -0.329845 -0.375893 -0.478889 0.271393 -0.672725 -0.751821 -0.319390 0.389230 0.188022 0.188386 0.192444 0.221755 0.223003 0.212342 0.184515 0.187665 0.196798 -0.00000 -88.86525 -77.19402 -19.16988 -19.11793 -19.10494 -14.35703 -10.30366 -10.22943 -10.20320 -10.17621 -7.95193 -6.67667 -5.91557 -5.91207 -5.90587 -4.83918 -4.83817 -4.83695 -1.08242 -1.06575 -0.99525 -0.93125 -0.79881 -0.75661 -0.72264 -0.66838 -0.62120 -0.57972 -0.53646 -0.49596 -0.49007 -0.47195 -0.46622 -0.45623 -0.43903 -0.43444 -0.42860 -0.40909 -0.40360 -0.38579 -0.37637 -0.36179 -0.33380 -0.32175 -0.31243 -0.30500 -0.28589 -0.26305 -0.02498 -0.01003 0.00343 0.01569 0.01700 0.02646 0.03191 0.04159 0.04668 0.05046 0.05601 0.05741 0.06739 0.07083 0.07284 0.08140 0.08838 0.09307 0.09749 0.10065 0.10466 0.10727 0.11432 0.11909 0.13141 0.13382 0.13570 0.15002 0.15108 0.15673 0.16846 0.17412 0.18431 0.18607 0.18893 0.20236 0.20646 0.21374 0.21725 0.23514 0.24372 0.24529 0.24984 0.26452 0.26880 0.27301 0.27833 0.28239 0.29310 0.29891 0.30242 0.30792 0.31577 0.32315 0.32771 0.33372 0.34439 0.34629 0.35294 0.35768 0.37361 0.37896 0.40787 0.42108 0.44009 0.44283 0.44951 0.45962 0.47149 0.47515 0.49191 0.52043 0.53826 0.56788 0.57042 0.57784 0.59787 0.61132 0.61456 0.63167 0.63985 0.65247 0.66037 0.67158 0.68679 0.70145 0.70630 0.72216 0.72433 0.73269 0.75530 0.76771 0.80603 0.82155 0.83212 0.85527 0.87877 0.89827 0.91879 0.93347 0.94310 0.96368 0.98670 1.00551 1.02171 1.04534 1.06553 1.07631 1.09353 1.10067 1.13821 1.15336 1.15995 1.16704 1.18030 1.19016 1.20617 1.21035 1.24070 1.25591 1.27137 1.30361 1.34303 1.40155 1.42842 1.44159 1.44861 1.45004 1.49569 1.51970 1.53368 1.55433 1.55907 1.56756 1.59050 1.59462 1.60586 1.61213 1.61804 1.64020 1.67269 1.68052 1.70390 1.71147 1.73969 1.75856 1.76548 1.78700 1.79776 1.82607 1.85497 1.86324 1.86932 1.91311 1.96071 1.96340 1.99636 2.01255 2.03222 2.07619 2.12069 2.15794 2.16538 2.19431 2.21001 2.24249 2.24630 2.32746 2.37399 2.43143 2.45137 2.45728 2.48283 2.48374 2.49119 2.50057 2.50624 2.53417 2.54444 2.55484 2.57698 2.59899 2.61496 2.65915 2.68132 2.72514 2.77914 2.79860 2.81024 2.83559 2.84853 2.85170 2.86875 2.89377 2.90996 2.93414 2.97740 2.98975 3.02412 3.06516 3.09117 3.14373 3.17546 3.20093 3.31939 3.33710 3.38259 3.53215 3.56446 3.73275 3.74035 3.77998 3.78456 3.80457 3.85548 3.86768 3.89208 4.01098 4.14126 4.33067 4.85931 4.99570 5.03507 5.04887 5.05895 5.09185 5.21259 5.22369 5.46108 5.74190 7.21855 7.92687 13.93845 13.96891 14.07663 17.33192 17.42423 17.44639 23.82003 23.90165 23.91093 23.95542 35.53745 49.88374 49.92221 49.98721 163.32826 189.11277 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 S P O O O N C C C C H H H H H H H H H H 0.004125 0.743749 -0.305986 -0.337579 -0.380943 -0.478192 0.248569 -0.654623 -0.726102 -0.309840 0.390027 0.189670 0.188936 0.192694 0.223034 0.226179 0.211931 0.187299 0.189112 0.197941 -0.00000 5.86923084e-01 5.24932040e-01 -3.97264434e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4918 1.3342 -10.0975 10.2939 -62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919 9.4980 0.4550 -9.9530 2.1777 6.1984 2.4919 14.5007 12.1394 -29.2137 6.8418 -23.7527 -38.3646 1.5722 4.6424 -18.9009 2.0807 -1364.9790 -644.3525 -459.9680 -30.2663 30.2445 9.2546 -3.0592 0.8352 20.6707 -342.6428 -332.5962 -199.5222 7.4710 -9.4043 5.0464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1178.7198307 5.909E-9 1.48E-5 7.121357,0.6780769,-7.7994339,2.986951,3.7409425,-0.8600077 C01[X(C4H10N1O3P1S1)] 0.5553273 -0.7569862 -3.939609 0.000008569 0.000009319 -0.000000236 0.000025262 -0.000008155 0.000002931 -0.000036682 0.000013099 0.000021990 -0.000005268 0.000017375 -0.000035340 -0.000004659 0.000013263 -0.000014230 -0.000016905 -0.000022169 0.000040701 0.000034415 0.000010747 0.000006268 0.000004966 0.000006906 0.000018166 -0.000004388 -0.000014013 -0.000048087 0.000011521 0.000003877 0.000008928 -0.000003671 0.000000982 0.000004989 -0.000007348 -0.000002285 0.000001883 -0.000003936 0.000005387 0.000000288 -0.000004156 0.000004201 0.000011092 0.000002747 -0.000004033 -0.000007480 0.000000685 -0.000012109 -0.000003927 0.000000402 -0.000011371 -0.000021226 -0.000000407 -0.000005295 -0.000002280 -0.000000315 -0.000008007 0.000009444 -0.000000833 0.000002283 0.000006126 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Acephate/ CONF20 octanol EM64L-G16RevC.01 54 C1[X(C4H10NO3PS)] 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; Optimization Acephate/ CONF20 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/Acephate/gaussian/octanol/CONF20/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 1 1 2 2 2 3 5 6 6 7 8 8 8 9 9 9 10 10 10 2 9 3 4 6 10 7 7 11 8 12 13 14 15 16 17 18 19 20 2.099 1.8421 1.6107 1.4883 1.6971 1.4535 1.2219 1.384 1.0148 1.5054 1.094 1.0886 1.0938 1.0899 1.0896 1.0907 1.0924 1.0881 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 7 5 5 6 7 7 7 12 12 13 1 1 1 15 15 16 3 3 3 18 18 19 1 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 3 4 6 4 6 6 10 7 11 11 6 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 100.0604 107.7338 110.0841 109.2483 116.511 95.3616 116.82 120.5008 124.9272 116.8555 118.2086 121.3963 123.9307 114.6728 110.1006 109.3963 110.0777 109.7154 107.8493 109.6821 110.4503 110.7948 105.6948 110.8857 109.3746 109.4996 110.4205 105.6773 110.1625 109.922 110.3406 110.2229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 2 2 2 1 4 6 1 1 3 3 4 4 2 2 2 2 2 11 11 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 2 2 2 9 9 9 3 3 3 6 6 6 6 6 6 10 10 10 7 7 7 7 8 8 8 8 8 8 3 4 6 15 16 17 10 10 10 7 11 7 11 7 11 18 19 20 5 8 5 8 12 13 14 12 13 14 52.8887 -179.0934 -49.5607 63.7353 -59.5363 -178.0648 73.0119 -51.211 -174.8003 -67.9109 110.9946 -178.8159 0.0897 57.8294 -123.265 -59.7305 -178.555 62.3984 -0.0429 179.8215 -178.9349 0.9295 120.3114 -0.3319 -120.9198 -59.5492 179.8075 59.2196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00133 0.00250 0.00294 0.00392 0.00697 0.00902 0.01322 0.04010 0.05321 0.05560 0.07656 0.07880 0.07958 0.08367 0.08387 0.09174 0.10062 0.10814 0.11406 0.12200 0.12342 0.13161 0.13711 0.13804 0.13971 0.14111 0.14472 0.14911 0.15620 0.18840 0.19031 0.20347 0.20665 0.22397 0.22891 0.27974 0.28410 0.31728 0.32943 0.33489 0.33687 0.34090 0.34169 0.34232 0.34299 0.34883 0.34930 0.35337 0.37543 0.39548 0.45242 0.58757 0.79276 Angle between NR and scaled steps= 0.42 degrees. Angle between quadratic step and forces= 85.08 degrees. 1 2 3 4 0.04838940 0.00282845 0.00000640 0.00000000 0.00274437 0.00001281 0.00001174 0.00001174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.96654 3.48105 3.04372 2.81257 3.20702 2.74678 2.30908 2.61546 1.91769 2.84482 2.06729 2.05707 2.06708 2.05954 2.05899 2.06119 2.06433 2.05623 2.06178 1.74638 1.88031 1.92133 1.90674 2.03350 1.66437 2.03889 2.10314 2.18039 2.03951 2.06313 2.11877 2.16300 2.00142 1.92162 1.90932 1.92122 1.91490 1.88233 1.91431 1.92772 1.93373 1.84472 1.93532 1.90895 1.91113 1.92720 1.84442 1.92270 1.91850 1.92581 1.92375 0.92308 -3.12577 -0.86500 1.11239 -1.03910 -3.10782 1.27430 -0.89380 -3.05084 -1.18527 1.93722 -3.12093 0.00156 1.00931 -2.15138 -1.04249 -3.11637 1.08906 -0.00075 3.13848 -3.12300 0.01622 2.09983 -0.00579 -2.11045 -1.03933 3.13823 1.03358 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00032 -0.00022 -0.00017 0.00003 0.00009 0.00001 -0.00008 0.00001 0.00009 0.00105 0.00005 -0.00109 -0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00077 0.00022 0.00039 0.00043 0.00029 -0.00059 -0.00025 -0.00006 0.00008 -0.00019 0.00005 -0.00010 0.00003 -0.01074 -0.00010 0.01124 -0.00413 -0.00005 0.00379 0.00014 -0.00014 -0.00026 0.00011 0.00001 0.00013 0.00025 0.00008 -0.00030 -0.00002 -0.00009 0.00009 -0.00495 -0.00480 -0.00510 -0.00005 -0.00019 -0.00012 -0.00074 -0.00071 -0.00039 0.00028 -0.01048 0.00090 -0.00985 0.00046 -0.01030 0.00767 0.00752 0.00752 -0.01133 -0.02144 -0.00044 -0.01056 -0.13067 -0.11878 -0.13042 -0.12026 -0.10837 -0.12001 0.00033 0.00032 -0.00022 -0.00017 0.00003 0.00009 0.00001 -0.00008 0.00001 0.00009 0.00105 0.00005 -0.00109 -0.00000 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00077 0.00022 0.00039 0.00043 0.00029 -0.00059 -0.00025 -0.00007 0.00006 -0.00021 0.00004 -0.00012 0.00001 -0.01075 -0.00014 0.01123 -0.00418 -0.00002 0.00375 0.00014 -0.00014 -0.00026 0.00011 0.00001 0.00013 0.00025 0.00008 -0.00030 -0.00002 -0.00009 0.00009 -0.00495 -0.00480 -0.00510 -0.00005 -0.00019 -0.00012 -0.00074 -0.00071 -0.00039 0.00028 -0.01048 0.00090 -0.00985 0.00046 -0.01030 0.00767 0.00752 0.00752 -0.01133 -0.02144 -0.00044 -0.01056 -0.13064 -0.11878 -0.13044 -0.12024 -0.10837 -0.12004 3.96686 3.48137 3.04350 2.81240 3.20705 2.74687 2.30909 2.61538 1.91770 2.84491 2.06833 2.05712 2.06599 2.05954 2.05894 2.06118 2.06433 2.05621 2.06176 1.74640 1.87954 1.92155 1.90713 2.03393 1.66466 2.03830 2.10289 2.18032 2.03958 2.06292 2.11880 2.16288 2.00143 1.91087 1.90918 1.93245 1.91072 1.88230 1.91806 1.92786 1.93360 1.84446 1.93543 1.90896 1.91126 1.92745 1.84449 1.92240 1.91848 1.92571 1.92384 0.91813 -3.13057 -0.87010 1.11234 -1.03929 -3.10794 1.27356 -0.89451 -3.05123 -1.18499 1.92674 -3.12002 -0.00829 1.00977 -2.16168 -1.03482 -3.10886 1.09658 -0.01208 3.11704 -3.12345 0.00567 1.96919 -0.12457 -2.24089 -1.15956 3.02986 0.91354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.242074 0.048458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266974e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 306 A 296 A 296 468 306 48 48 803.1702833944 20 20 20 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 -0.0180960234 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.099001 0.000000 3.009918 1.610668 0.000000 2.960838 1.488347 2.636197 0.000000 3.590362 3.012456 4.415632 3.284047 0.000000 3.103954 1.697082 2.446460 2.715608 2.273915 0.000000 3.693926 2.735916 3.803612 3.382146 1.221912 1.384041 0.000000 5.011258 4.064357 4.804947 4.780256 2.410997 2.433381 1.505414 0.000000 1.842090 3.024891 3.280503 4.348532 4.267776 3.311916 3.962304 4.861579 0.000000 3.609583 2.661488 1.453532 3.213906 5.658818 3.863060 5.185585 6.249968 4.041590 0.000000 3.760363 2.337921 2.409412 3.448943 3.162929 1.014797 2.067165 2.536818 3.559289 3.850427 0.000000 5.048013 4.348093 4.862719 5.330998 3.115413 2.715666 2.143590 1.093962 4.496232 6.309019 2.561309 0.000000 5.618144 4.860109 5.777971 5.415650 2.549022 3.345916 2.130648 1.088554 5.562416 7.207210 3.595588 1.784700 0.000000 5.655835 4.347608 4.871754 4.945186 3.118121 2.712910 2.143218 1.093850 5.549919 6.287589 2.566891 1.768284 1.784244 0.000000 2.446221 3.186229 3.576717 4.555570 3.740186 2.893211 3.305150 3.979305 1.089861 4.625276 3.081937 3.507340 4.645747 4.738506 0.000000 2.450630 3.148226 2.840785 4.536086 4.954506 3.521208 4.455458 5.272790 1.089572 3.432208 3.516087 4.850495 6.109594 5.794412 1.794895 0.000000 2.381185 3.997627 4.286261 5.210657 4.999259 4.344815 4.842053 5.698242 1.090734 4.866035 4.622229 5.271404 6.290439 6.474670 1.779387 1.780524 0.000000 3.182664 2.928435 2.100976 3.512600 5.881779 4.311986 5.552414 6.713546 3.673171 1.092397 4.433086 6.714980 7.617562 6.908819 4.468499 3.102658 4.311857 0.000000 4.474828 3.536924 2.037520 4.203794 6.448068 4.444642 5.820285 6.704741 4.541247 1.088108 4.189823 6.650580 7.724910 6.648486 5.079060 3.726254 5.344101 1.785315 0.000000 4.140367 2.943625 2.096756 2.965454 5.860114 4.249537 5.495607 6.623282 4.908076 1.091048 4.341938 6.844362 7.535079 6.571610 5.457059 4.425506 5.737895 1.792288 1.787488 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9694,1.5184,.694;.4761,-.489,.3298;1.3856,-1.0032,-.896;.5583,-1.2727,1.5924;-2.341,.2028,1.1426;-.9908,-.5592,-.5208;-2.2241,-.2016,-.0045;-3.3744,-.3511,-.9641;.755,2.2145,-.998;2.8042,-1.2568,-.7063;-.9471,-.8733,-1.4848;-3.2094,.2713,-1.8485;-4.2976,-.0515,-.4713;-3.4542,-1.3904,-1.2956;-.2845,2.1318,-1.3149;1.4178,1.7192,-1.7069;1.0268,3.268,-.9203;3.3137,-.3473,-.3798;3.1809,-1.5634,-1.6801;2.9493,-2.0554,.0227; 1.3399097 0.7348535 0.6458356 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= 296 RedAO= T EigKep= 2.61D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 305 305 305 305 305 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1178.71983066337 -1178.71983066 1 1.175881897248e+03 -4.394149865496e+03 1.236390716689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887243588 LenY= 1887149511 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= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6164 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=980565120. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.89D-14 1.59D-09 XBig12= 8.45D+01 2.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.89D-14 1.59D-09 XBig12= 1.87D+01 4.91D-01. 60 vectors produced by pass 2 Test12= 1.89D-14 1.59D-09 XBig12= 1.98D-01 4.17D-02. 60 vectors produced by pass 3 Test12= 1.89D-14 1.59D-09 XBig12= 9.31D-04 2.71D-03. 60 vectors produced by pass 4 Test12= 1.89D-14 1.59D-09 XBig12= 4.93D-06 2.71D-04. 46 vectors produced by pass 5 Test12= 1.89D-14 1.59D-09 XBig12= 8.44D-09 7.95D-06. 13 vectors produced by pass 6 Test12= 1.89D-14 1.59D-09 XBig12= 1.03D-11 6.31D-07. 3 vectors produced by pass 7 Test12= 1.89D-14 1.59D-09 XBig12= 1.18D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 362 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.828 -1.086 137.023 -1.851 -2.401 135.952 141.523 -0.089 151.727 -2.805 0.004 158.673 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6854.100S 2023-03-26T08:29:35.000 -88.86525 -77.19402 -19.16988 -19.11793 -19.10494 -14.35703 -10.30366 -10.22943 -10.20320 -10.17621 -7.95193 -6.67667 -5.91557 -5.91207 -5.90587 -4.83918 -4.83817 -4.83695 -1.08242 -1.06575 -0.99525 -0.93125 -0.79881 -0.75661 -0.72264 -0.66838 -0.62120 -0.57972 -0.53646 -0.49596 -0.49007 -0.47195 -0.46622 -0.45623 -0.43903 -0.43444 -0.42860 -0.40909 -0.40360 -0.38579 -0.37637 -0.36179 -0.33380 -0.32175 -0.31243 -0.30500 -0.28589 -0.26305 -0.02498 -0.01003 0.00343 0.01569 0.01700 0.02646 0.03191 0.04159 0.04668 0.05046 0.05601 0.05741 0.06739 0.07083 0.07284 0.08140 0.08838 0.09307 0.09749 0.10065 0.10466 0.10727 0.11432 0.11909 0.13141 0.13382 0.13570 0.15002 0.15108 0.15673 0.16846 0.17412 0.18431 0.18607 0.18893 0.20236 0.20646 0.21374 0.21725 0.23514 0.24372 0.24529 0.24984 0.26452 0.26880 0.27301 0.27833 0.28239 0.29310 0.29891 0.30242 0.30792 0.31577 0.32315 0.32771 0.33372 0.34439 0.34629 0.35294 0.35768 0.37361 0.37896 0.40787 0.42108 0.44009 0.44283 0.44951 0.45962 0.47149 0.47515 0.49191 0.52043 0.53826 0.56788 0.57042 0.57784 0.59787 0.61132 0.61456 0.63167 0.63985 0.65247 0.66037 0.67158 0.68679 0.70145 0.70630 0.72216 0.72433 0.73269 0.75530 0.76771 0.80603 0.82155 0.83212 0.85527 0.87877 0.89827 0.91879 0.93347 0.94310 0.96368 0.98670 1.00551 1.02171 1.04534 1.06553 1.07631 1.09353 1.10067 1.13821 1.15336 1.15995 1.16704 1.18030 1.19016 1.20617 1.21035 1.24070 1.25591 1.27137 1.30361 1.34303 1.40155 1.42842 1.44159 1.44861 1.45004 1.49569 1.51970 1.53368 1.55433 1.55907 1.56756 1.59050 1.59462 1.60586 1.61213 1.61804 1.64020 1.67269 1.68052 1.70390 1.71147 1.73969 1.75856 1.76548 1.78700 1.79776 1.82607 1.85497 1.86324 1.86932 1.91311 1.96071 1.96340 1.99636 2.01255 2.03222 2.07619 2.12069 2.15794 2.16538 2.19431 2.21001 2.24249 2.24630 2.32746 2.37399 2.43143 2.45137 2.45728 2.48283 2.48374 2.49119 2.50057 2.50624 2.53417 2.54444 2.55484 2.57698 2.59899 2.61496 2.65915 2.68132 2.72514 2.77914 2.79860 2.81024 2.83559 2.84853 2.85170 2.86875 2.89377 2.90996 2.93414 2.97740 2.98975 3.02412 3.06516 3.09117 3.14373 3.17546 3.20093 3.31939 3.33710 3.38259 3.53215 3.56446 3.73275 3.74035 3.77998 3.78456 3.80457 3.85548 3.86768 3.89208 4.01098 4.14126 4.33067 4.85931 4.99570 5.03507 5.04887 5.05895 5.09185 5.21259 5.22369 5.46108 5.74190 7.21855 7.92687 13.93845 13.96891 14.07663 17.33192 17.42423 17.44639 23.82003 23.90165 23.91093 23.95542 35.53745 49.88374 49.92221 49.98721 163.32826 189.11277 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 S P O O O N C C C C H H H H H H H H H H 0.004125 0.743749 -0.305985 -0.337579 -0.380943 -0.478192 0.248569 -0.654623 -0.726102 -0.309841 0.390027 0.189670 0.188936 0.192694 0.223033 0.226179 0.211930 0.187299 0.189112 0.197941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O O N C C C C 0.004125 0.743749 -0.305985 -0.337579 -0.380943 -0.088165 0.248569 -0.083324 -0.064959 0.264512 0.00000 5.86923262e-01 5.24931791e-01 -3.97264637e+00 1.42828345e+02 -1.08588193e+00 1.37023112e+02 -1.85077861e+00 -2.40072902e+00 1.35952166e+02 -29.1275 -19.1668 0.0017 0.0020 0.0023 16.7569 19.8798 51.3727 71.0508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2448 50.3829 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0.901733 7 0.236156e+01 0.373199 0.859322 8 0.191921e+01 0.283122 0.651913 9 0.170775e+01 0.232424 0.535175 10 0.167304e+01 0.223507 0.514644 11 0.140607e+01 0.148006 0.340796 12 0.133395e+01 0.125140 0.288146 13 0.129163e+01 0.111137 0.255904 14 0.124722e+01 0.095943 0.220918 15 0.118877e+01 0.075097 0.172916 16 0.111971e+01 0.049105 0.113069 17 0.110929e+01 0.045046 0.103723 18 0.108237e+01 0.034378 0.079157 19 0.105463e+01 0.023099 0.053187 0.100000e+01 0.000000 0.000000 0.973135e+08 7.988173 18.393448 0.108835e+07 6.036769 13.900174 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4918 1.3342 -10.0975 10.2939 -62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919 9.4980 0.4550 -9.9530 2.1777 6.1984 2.4919 14.5007 12.1393 -29.2137 6.8418 -23.7527 -38.3646 1.5722 4.6424 -18.9009 2.0807 -1364.9790 -644.3525 -459.9681 -30.2663 30.2445 9.2546 -3.0592 0.8352 20.6707 -342.6428 -332.5962 -199.5222 7.4710 -9.4043 5.0464 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1178.7198307 2.954E-9 1.48E-5 0.1507707 0.1645789 -1178.5552518 -1178.5543076 -1178.6118033 7.1213559,0.678078,-7.7994339,2.9869542,3.7409421,-0.8600105 C01 [X(C4H10N1O3P1S1)] 0.5553275 -0.756987 -3.9396108 -0.3661621 -0.0848818 0.0429599 -0.0935899 -0.6589957 0.2457687 0.0318834 0.2139786 -0.2619821 3.107846 -0.0240378 -0.1706488 0.0418153 3.1338381 -0.4967285 0.0058075 -0.1299766 2.5446813 -1.9329451 0.5478542 0.1939652 0.5392772 -1.2923289 -0.0964205 0.3686639 -0.3631461 -0.8890896 -1.0086193 0.0066249 -0.0028553 -0.0184117 -1.1410109 0.3909571 -0.0678836 0.337332 -1.5766184 -0.9629973 0.0294832 0.0078539 0.3497664 -0.8956378 -0.5437602 0.4027362 -0.5548781 -1.2158577 -2.4191969 0.1624664 0.1939256 0.1309592 -1.0035438 -0.1117249 -0.1380815 -0.1833976 -0.8431459 2.3088914 -0.2208693 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-0.000000398 -0.000005293 -0.000002278 -0.000000307 -0.000008012 0.000009439 -0.000000826 0.000002280 0.000006132 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; Gaussian 16 26-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H10NO3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; oldchk=/home/valentin/Almacen/Insecticides/Acephate/gaussian/octanol/CONF20/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Acephate/ CONF20 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 306 A 296 A 296 468 306 48 48 803.1702833944 20 20 20 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 -0.0180960234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.099001 0.000000 3.009918 1.610668 0.000000 2.960838 1.488347 2.636197 0.000000 3.590362 3.012456 4.415632 3.284047 0.000000 3.103954 1.697082 2.446460 2.715608 2.273915 0.000000 3.693926 2.735916 3.803612 3.382146 1.221912 1.384041 0.000000 5.011258 4.064357 4.804947 4.780256 2.410997 2.433381 1.505414 0.000000 1.842090 3.024891 3.280503 4.348532 4.267776 3.311916 3.962304 4.861579 0.000000 3.609583 2.661488 1.453532 3.213906 5.658818 3.863060 5.185585 6.249968 4.041590 0.000000 3.760363 2.337921 2.409412 3.448943 3.162929 1.014797 2.067165 2.536818 3.559289 3.850427 0.000000 5.048013 4.348093 4.862719 5.330998 3.115413 2.715666 2.143590 1.093962 4.496232 6.309019 2.561309 0.000000 5.618144 4.860109 5.777971 5.415650 2.549022 3.345916 2.130648 1.088554 5.562416 7.207210 3.595588 1.784700 0.000000 5.655835 4.347608 4.871754 4.945186 3.118121 2.712910 2.143218 1.093850 5.549919 6.287589 2.566891 1.768284 1.784244 0.000000 2.446221 3.186229 3.576717 4.555570 3.740186 2.893211 3.305150 3.979305 1.089861 4.625276 3.081937 3.507340 4.645747 4.738506 0.000000 2.450630 3.148226 2.840785 4.536086 4.954506 3.521208 4.455458 5.272790 1.089572 3.432208 3.516087 4.850495 6.109594 5.794412 1.794895 0.000000 2.381185 3.997627 4.286261 5.210657 4.999259 4.344815 4.842053 5.698242 1.090734 4.866035 4.622229 5.271404 6.290439 6.474670 1.779387 1.780524 0.000000 3.182664 2.928435 2.100976 3.512600 5.881779 4.311986 5.552414 6.713546 3.673171 1.092397 4.433086 6.714980 7.617562 6.908819 4.468499 3.102658 4.311857 0.000000 4.474828 3.536924 2.037520 4.203794 6.448068 4.444642 5.820285 6.704741 4.541247 1.088108 4.189823 6.650580 7.724910 6.648486 5.079060 3.726254 5.344101 1.785315 0.000000 4.140367 2.943625 2.096756 2.965454 5.860114 4.249537 5.495607 6.623282 4.908076 1.091048 4.341938 6.844362 7.535079 6.571610 5.457059 4.425506 5.737895 1.792288 1.787488 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9694,1.5184,.694;.4761,-.489,.3298;1.3856,-1.0032,-.896;.5583,-1.2727,1.5924;-2.341,.2028,1.1426;-.9908,-.5592,-.5208;-2.2241,-.2016,-.0045;-3.3744,-.3511,-.9641;.755,2.2145,-.998;2.8042,-1.2568,-.7063;-.9471,-.8733,-1.4848;-3.2094,.2713,-1.8485;-4.2976,-.0515,-.4713;-3.4542,-1.3904,-1.2956;-.2845,2.1318,-1.3149;1.4178,1.7192,-1.7069;1.0268,3.268,-.9203;3.3137,-.3473,-.3798;3.1809,-1.5634,-1.6801;2.9493,-2.0554,.0227; 1.3399097 0.7348535 0.6458356 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= 296 RedAO= T EigKep= 2.61D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 305 305 305 305 305 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1178.71983066334 -1178.71983066 1 1.175881895814e+03 -4.394149863211e+03 1.236390715838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887243588 LenY= 1887149511 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. PT149.200S 2023-03-26T08:29:55.000 -88.86525 -77.19402 -19.16988 -19.11793 -19.10494 -14.35703 -10.30366 -10.22943 -10.20320 -10.17621 -7.95193 -6.67667 -5.91557 -5.91207 -5.90587 -4.83918 -4.83817 -4.83695 -1.08242 -1.06575 -0.99525 -0.93125 -0.79881 -0.75661 -0.72264 -0.66838 -0.62120 -0.57972 -0.53646 -0.49596 -0.49007 -0.47195 -0.46622 -0.45623 -0.43903 -0.43444 -0.42860 -0.40909 -0.40360 -0.38579 -0.37637 -0.36179 -0.33380 -0.32175 -0.31243 -0.30500 -0.28589 -0.26305 -0.02498 -0.01003 0.00343 0.01569 0.01700 0.02646 0.03191 0.04159 0.04668 0.05046 0.05601 0.05741 0.06739 0.07083 0.07284 0.08140 0.08838 0.09307 0.09749 0.10065 0.10466 0.10727 0.11432 0.11909 0.13141 0.13382 0.13570 0.15002 0.15108 0.15673 0.16846 0.17412 0.18431 0.18607 0.18893 0.20236 0.20646 0.21374 0.21725 0.23514 0.24372 0.24529 0.24984 0.26452 0.26880 0.27301 0.27833 0.28239 0.29310 0.29891 0.30242 0.30792 0.31577 0.32315 0.32771 0.33372 0.34439 0.34629 0.35294 0.35768 0.37361 0.37896 0.40787 0.42108 0.44009 0.44283 0.44951 0.45962 0.47149 0.47515 0.49191 0.52043 0.53826 0.56788 0.57042 0.57784 0.59787 0.61132 0.61456 0.63167 0.63985 0.65247 0.66037 0.67158 0.68679 0.70145 0.70630 0.72216 0.72433 0.73269 0.75530 0.76771 0.80603 0.82155 0.83212 0.85527 0.87877 0.89827 0.91879 0.93347 0.94310 0.96368 0.98670 1.00551 1.02171 1.04534 1.06553 1.07631 1.09353 1.10067 1.13821 1.15336 1.15995 1.16704 1.18030 1.19016 1.20617 1.21035 1.24070 1.25591 1.27137 1.30361 1.34303 1.40155 1.42842 1.44159 1.44861 1.45004 1.49569 1.51970 1.53368 1.55433 1.55907 1.56756 1.59050 1.59462 1.60586 1.61213 1.61804 1.64020 1.67269 1.68052 1.70390 1.71147 1.73969 1.75856 1.76548 1.78700 1.79776 1.82607 1.85497 1.86324 1.86932 1.91311 1.96071 1.96340 1.99636 2.01255 2.03222 2.07619 2.12069 2.15794 2.16538 2.19431 2.21001 2.24249 2.24630 2.32746 2.37399 2.43143 2.45137 2.45728 2.48283 2.48374 2.49119 2.50057 2.50624 2.53417 2.54444 2.55484 2.57698 2.59899 2.61496 2.65915 2.68132 2.72514 2.77914 2.79860 2.81024 2.83559 2.84853 2.85170 2.86875 2.89377 2.90996 2.93414 2.97740 2.98975 3.02412 3.06516 3.09117 3.14373 3.17546 3.20093 3.31939 3.33710 3.38259 3.53215 3.56446 3.73275 3.74035 3.77998 3.78456 3.80457 3.85548 3.86768 3.89208 4.01098 4.14126 4.33067 4.85931 4.99570 5.03507 5.04887 5.05895 5.09185 5.21259 5.22369 5.46108 5.74190 7.21855 7.92687 13.93845 13.96891 14.07663 17.33192 17.42423 17.44639 23.82003 23.90165 23.91093 23.95542 35.53745 49.88374 49.92221 49.98721 163.32826 189.11277 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 S P O O O N C C C C H H H H H H H H H H 0.004126 0.743749 -0.305986 -0.337579 -0.380942 -0.478192 0.248569 -0.654623 -0.726103 -0.309840 0.390027 0.189670 0.188936 0.192694 0.223034 0.226179 0.211931 0.187299 0.189112 0.197941 0.00000 1.4918 1.3342 -10.0974 10.2939 -62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919 9.4980 0.4549 -9.9529 2.1777 6.1984 2.4919 14.5007 12.1394 -29.2137 6.8418 -23.7527 -38.3645 1.5722 4.6424 -18.9009 2.0807 -1364.9789 -644.3525 -459.9680 -30.2663 30.2445 9.2546 -3.0592 0.8352 20.6707 -342.6428 -332.5962 -199.5222 7.4710 -9.4043 5.0464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-26T00:00:00.000 0 Wavefunction Acephate/CONF20 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1178.7198307 RMSD=4.864e-09 Dipole=0.5553274,-0.7569855,-3.9396074 Quadrupole=7.1213589,0.6780752,-7.799434,2.9869501,3.7409408,-0.8600069 PG=C01 [X(C4H10N1O3P1S1)] 0 0.9403676869 1.6416244939 0.1790656687 0 0.4498624865 -0.3781593016 0.4717822756 0 1.3515537393 -1.2530425336 -0.5360792956 0 0.5438158867 -0.7227211611 1.9166442994 0 -2.3628367888 0.5343356078 1.0470794209 0 -1.0231694306 -0.7138706415 -0.3012393477 0 -2.2535520842 -0.2118142498 0.0856294945 0 -3.4106324776 -0.6570761524 -0.7682903899 0 0.7111604125 1.767434412 -1.6443737579 0 2.7722711348 -1.4333638718 -0.2874801519 0 -0.9859364883 -1.3164275547 -1.1169307727 0 -3.2541261769 -0.3460198726 -1.8053543118 0 -4.3309041028 -0.2173478424 -0.3879101145 0 -3.4901053208 -1.7479387491 -0.7538003235 0 -0.3304724686 1.5885681469 -1.9104673152 0 1.3699202033 1.0736832414 -2.165825278 0 0.9806490099 2.7915458354 -1.905664909 0 3.2816334688 -0.4671631573 -0.2690829143 0 3.1423549366 -2.0318493614 -1.1174388695 0 2.9251140256 -1.960673991 0.6553708442 Gaussian 16 26-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H10NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; oldchk=/home/valentin/Almacen/Insecticides/Acephate/gaussian/octanol/CONF20/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Acephate/ CONF20 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 306 A 296 A 296 468 306 48 48 803.1702833944 20 20 20 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 -0.0180960234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.099001 0.000000 3.009918 1.610668 0.000000 2.960838 1.488347 2.636197 0.000000 3.590362 3.012456 4.415632 3.284047 0.000000 3.103954 1.697082 2.446460 2.715608 2.273915 0.000000 3.693926 2.735916 3.803612 3.382146 1.221912 1.384041 0.000000 5.011258 4.064357 4.804947 4.780256 2.410997 2.433381 1.505414 0.000000 1.842090 3.024891 3.280503 4.348532 4.267776 3.311916 3.962304 4.861579 0.000000 3.609583 2.661488 1.453532 3.213906 5.658818 3.863060 5.185585 6.249968 4.041590 0.000000 3.760363 2.337921 2.409412 3.448943 3.162929 1.014797 2.067165 2.536818 3.559289 3.850427 0.000000 5.048013 4.348093 4.862719 5.330998 3.115413 2.715666 2.143590 1.093962 4.496232 6.309019 2.561309 0.000000 5.618144 4.860109 5.777971 5.415650 2.549022 3.345916 2.130648 1.088554 5.562416 7.207210 3.595588 1.784700 0.000000 5.655835 4.347608 4.871754 4.945186 3.118121 2.712910 2.143218 1.093850 5.549919 6.287589 2.566891 1.768284 1.784244 0.000000 2.446221 3.186229 3.576717 4.555570 3.740186 2.893211 3.305150 3.979305 1.089861 4.625276 3.081937 3.507340 4.645747 4.738506 0.000000 2.450630 3.148226 2.840785 4.536086 4.954506 3.521208 4.455458 5.272790 1.089572 3.432208 3.516087 4.850495 6.109594 5.794412 1.794895 0.000000 2.381185 3.997627 4.286261 5.210657 4.999259 4.344815 4.842053 5.698242 1.090734 4.866035 4.622229 5.271404 6.290439 6.474670 1.779387 1.780524 0.000000 3.182664 2.928435 2.100976 3.512600 5.881779 4.311986 5.552414 6.713546 3.673171 1.092397 4.433086 6.714980 7.617562 6.908819 4.468499 3.102658 4.311857 0.000000 4.474828 3.536924 2.037520 4.203794 6.448068 4.444642 5.820285 6.704741 4.541247 1.088108 4.189823 6.650580 7.724910 6.648486 5.079060 3.726254 5.344101 1.785315 0.000000 4.140367 2.943625 2.096756 2.965454 5.860114 4.249537 5.495607 6.623282 4.908076 1.091048 4.341938 6.844362 7.535079 6.571610 5.457059 4.425506 5.737895 1.792288 1.787488 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9694,1.5184,.694;.4761,-.489,.3298;1.3856,-1.0032,-.896;.5583,-1.2727,1.5924;-2.341,.2028,1.1426;-.9908,-.5592,-.5208;-2.2241,-.2016,-.0045;-3.3744,-.3511,-.9641;.755,2.2145,-.998;2.8042,-1.2568,-.7063;-.9471,-.8733,-1.4848;-3.2094,.2713,-1.8485;-4.2976,-.0515,-.4713;-3.4542,-1.3904,-1.2956;-.2845,2.1318,-1.3149;1.4178,1.7192,-1.7069;1.0268,3.268,-.9203;3.3137,-.3473,-.3798;3.1809,-1.5634,-1.6801;2.9493,-2.0554,.0227; 1.3399097 0.7348535 0.6458356 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= 296 RedAO= T EigKep= 2.61D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 305 305 305 305 305 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1178.71983066334 -1178.71983066 1 1.175881895814e+03 -4.394149863211e+03 1.236390715838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887243588 LenY= 1887149511 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.3280 232.70 0.0112 0.000 47 49 0.27766 47 50 -0.16143 48 49 0.60728 -1178.52403036 2 Singlet-A 5.5308 224.17 0.0079 0.000 47 49 0.51931 47 50 -0.19834 47 51 0.10332 48 49 -0.26995 48 50 -0.24623 48 51 0.11304 48 52 -0.11171 3 Singlet-A 6.0523 204.85 0.0015 0.000 47 49 0.19107 48 49 -0.17466 48 50 0.63953 4 Singlet-A 6.2897 197.12 0.0249 0.000 48 49 0.10021 48 51 0.67913 5 Singlet-A 6.6175 187.36 0.0066 0.000 46 49 -0.21558 47 49 0.26745 47 50 0.58529 48 52 -0.11971 6 Singlet-A 6.7234 184.41 0.0106 0.000 48 50 -0.13864 48 52 0.46803 48 53 -0.40722 48 54 0.17958 7 Singlet-A 6.7883 182.64 0.1872 0.000 45 49 0.10062 46 49 0.62919 47 50 0.21084 8 Singlet-A 6.8896 179.96 0.0015 0.000 45 49 0.49305 48 52 0.26228 48 53 0.23857 48 54 -0.24462 48 55 -0.17661 9 Singlet-A 6.9525 178.33 0.0154 0.000 45 49 0.40494 48 52 -0.36424 48 53 -0.35638 48 54 0.16180 48 55 -0.12184 10 Singlet-A 7.0493 175.88 0.0125 0.000 44 49 -0.12803 45 49 0.19137 48 53 0.32818 48 54 0.48826 48 55 0.27248 PT4686.300S 2023-03-26T08:39:47.000 -88.86525 -77.19402 -19.16988 -19.11793 -19.10494 -14.35703 -10.30366 -10.22943 -10.20320 -10.17621 -7.95193 -6.67667 -5.91557 -5.91207 -5.90587 -4.83918 -4.83817 -4.83695 -1.08242 -1.06575 -0.99525 -0.93125 -0.79881 -0.75661 -0.72264 -0.66838 -0.62120 -0.57972 -0.53646 -0.49596 -0.49007 -0.47195 -0.46622 -0.45623 -0.43903 -0.43444 -0.42860 -0.40909 -0.40360 -0.38579 -0.37637 -0.36179 -0.33380 -0.32175 -0.31243 -0.30500 -0.28589 -0.26305 -0.02498 -0.01003 0.00343 0.01569 0.01700 0.02646 0.03191 0.04159 0.04668 0.05046 0.05601 0.05741 0.06739 0.07083 0.07284 0.08140 0.08838 0.09307 0.09749 0.10065 0.10466 0.10727 0.11432 0.11909 0.13141 0.13382 0.13570 0.15002 0.15108 0.15673 0.16846 0.17412 0.18431 0.18607 0.18893 0.20236 0.20646 0.21374 0.21725 0.23514 0.24372 0.24529 0.24984 0.26452 0.26880 0.27301 0.27833 0.28239 0.29310 0.29891 0.30242 0.30792 0.31577 0.32315 0.32771 0.33372 0.34439 0.34629 0.35294 0.35768 0.37361 0.37896 0.40787 0.42108 0.44009 0.44283 0.44951 0.45962 0.47149 0.47515 0.49191 0.52043 0.53826 0.56788 0.57042 0.57784 0.59787 0.61132 0.61456 0.63167 0.63985 0.65247 0.66037 0.67158 0.68679 0.70145 0.70630 0.72216 0.72433 0.73269 0.75530 0.76771 0.80603 0.82155 0.83212 0.85527 0.87877 0.89827 0.91879 0.93347 0.94310 0.96368 0.98670 1.00551 1.02171 1.04534 1.06553 1.07631 1.09353 1.10067 1.13821 1.15336 1.15995 1.16704 1.18030 1.19016 1.20617 1.21035 1.24070 1.25591 1.27137 1.30361 1.34303 1.40155 1.42842 1.44159 1.44861 1.45004 1.49569 1.51970 1.53368 1.55433 1.55907 1.56756 1.59050 1.59462 1.60586 1.61213 1.61804 1.64020 1.67269 1.68052 1.70390 1.71147 1.73969 1.75856 1.76548 1.78700 1.79776 1.82607 1.85497 1.86324 1.86932 1.91311 1.96071 1.96340 1.99636 2.01255 2.03222 2.07619 2.12069 2.15794 2.16538 2.19431 2.21001 2.24249 2.24630 2.32746 2.37399 2.43143 2.45137 2.45728 2.48283 2.48374 2.49119 2.50057 2.50624 2.53417 2.54444 2.55484 2.57698 2.59899 2.61496 2.65915 2.68132 2.72514 2.77914 2.79860 2.81024 2.83559 2.84853 2.85170 2.86875 2.89377 2.90996 2.93414 2.97740 2.98975 3.02412 3.06516 3.09117 3.14373 3.17546 3.20093 3.31939 3.33710 3.38259 3.53215 3.56446 3.73275 3.74035 3.77998 3.78456 3.80457 3.85548 3.86768 3.89208 4.01098 4.14126 4.33067 4.85931 4.99570 5.03507 5.04887 5.05895 5.09185 5.21259 5.22369 5.46108 5.74190 7.21855 7.92687 13.93845 13.96891 14.07663 17.33192 17.42423 17.44639 23.82003 23.90165 23.91093 23.95542 35.53745 49.88374 49.92221 49.98721 163.32826 189.11277 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 S P O O O N C C C C H H H H H H H H H H 0.004126 0.743749 -0.305986 -0.337579 -0.380942 -0.478192 0.248569 -0.654623 -0.726103 -0.309840 0.390027 0.189670 0.188936 0.192694 0.223034 0.226179 0.211931 0.187299 0.189112 0.197941 0.00000 1.4918 1.3342 -10.0974 10.2939 -62.6898 -71.7329 -82.1408 2.1777 6.1984 2.4919 9.4980 0.4549 -9.9529 2.1777 6.1984 2.4919 14.5007 12.1394 -29.2137 6.8418 -23.7527 -38.3645 1.5722 4.6424 -18.9009 2.0807 -1364.9789 -644.3525 -459.9680 -30.2663 30.2445 9.2546 -3.0592 0.8352 20.6707 -342.6428 -332.5962 -199.5222 7.4710 -9.4043 5.0464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-26T00:00:00.000 0 Electronic spectrum Acephate/ CONF20 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1178.7198307 RMSD=4.863e-09 PG=C01 [X(C4H10N1O3P1S1)] 0 0.9403676869 1.6416244939 0.1790656687 0 0.4498624865 -0.3781593016 0.4717822756 0 1.3515537393 -1.2530425336 -0.5360792956 0 0.5438158867 -0.7227211611 1.9166442994 0 -2.3628367888 0.5343356078 1.0470794209 0 -1.0231694306 -0.7138706415 -0.3012393477 0 -2.2535520842 -0.2118142498 0.0856294945 0 -3.4106324776 -0.6570761524 -0.7682903899 0 0.7111604125 1.767434412 -1.6443737579 0 2.7722711348 -1.4333638718 -0.2874801519 0 -0.9859364883 -1.3164275547 -1.1169307727 0 -3.2541261769 -0.3460198726 -1.8053543118 0 -4.3309041028 -0.2173478424 -0.3879101145 0 -3.4901053208 -1.7479387491 -0.7538003235 0 -0.3304724686 1.5885681469 -1.9104673152 0 1.3699202033 1.0736832414 -2.165825278 0 0.9806490099 2.7915458354 -1.905664909 0 3.2816334688 -0.4671631573 -0.2690829143 0 3.1423549366 -2.0318493614 -1.1174388695 0 2.9251140256 -1.960673991 0.6553708442 Gaussian 16 26-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H10NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9404,1.6416,.1791;.4499,-.3782,.4718;1.3516,-1.253,-.5361;.5438,-.7227,1.9166;-2.3628,.5343,1.0471;-1.0232,-.7139,-.3012;-2.2536,-.2118,.0856;-3.4106,-.6571,-.7683;.7112,1.7674,-1.6444;2.7723,-1.4334,-.2875;-.9859,-1.3164,-1.1169;-3.2541,-.346,-1.8054;-4.3309,-.2173,-.3879;-3.4901,-1.7479,-.7538;-.3305,1.5886,-1.9105;1.3699,1.0737,-2.1658;.9806,2.7915,-1.9057;3.2816,-.4672,-.2691;3.1424,-2.0318,-1.1174;2.9251,-1.9607,.6554; oldchk=/home/valentin/Almacen/Insecticides/Acephate/gaussian/octanol/CONF20/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Acephate/ CONF20 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 1 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 496 A 496 718 556 48 48 803.1702833944 20 20 20 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 -0.0180960234 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.099001 0.000000 3.009918 1.610668 0.000000 2.960838 1.488347 2.636197 0.000000 3.590362 3.012456 4.415632 3.284047 0.000000 3.103954 1.697082 2.446460 2.715608 2.273915 0.000000 3.693926 2.735916 3.803612 3.382146 1.221912 1.384041 0.000000 5.011258 4.064357 4.804947 4.780256 2.410997 2.433381 1.505414 0.000000 1.842090 3.024891 3.280503 4.348532 4.267776 3.311916 3.962304 4.861579 0.000000 3.609583 2.661488 1.453532 3.213906 5.658818 3.863060 5.185585 6.249968 4.041590 0.000000 3.760363 2.337921 2.409412 3.448943 3.162929 1.014797 2.067165 2.536818 3.559289 3.850427 0.000000 5.048013 4.348093 4.862719 5.330998 3.115413 2.715666 2.143590 1.093962 4.496232 6.309019 2.561309 0.000000 5.618144 4.860109 5.777971 5.415650 2.549022 3.345916 2.130648 1.088554 5.562416 7.207210 3.595588 1.784700 0.000000 5.655835 4.347608 4.871754 4.945186 3.118121 2.712910 2.143218 1.093850 5.549919 6.287589 2.566891 1.768284 1.784244 0.000000 2.446221 3.186229 3.576717 4.555570 3.740186 2.893211 3.305150 3.979305 1.089861 4.625276 3.081937 3.507340 4.645747 4.738506 0.000000 2.450630 3.148226 2.840785 4.536086 4.954506 3.521208 4.455458 5.272790 1.089572 3.432208 3.516087 4.850495 6.109594 5.794412 1.794895 0.000000 2.381185 3.997627 4.286261 5.210657 4.999259 4.344815 4.842053 5.698242 1.090734 4.866035 4.622229 5.271404 6.290439 6.474670 1.779387 1.780524 0.000000 3.182664 2.928435 2.100976 3.512600 5.881779 4.311986 5.552414 6.713546 3.673171 1.092397 4.433086 6.714980 7.617562 6.908819 4.468499 3.102658 4.311857 0.000000 4.474828 3.536924 2.037520 4.203794 6.448068 4.444642 5.820285 6.704741 4.541247 1.088108 4.189823 6.650580 7.724910 6.648486 5.079060 3.726254 5.344101 1.785315 0.000000 4.140367 2.943625 2.096756 2.965454 5.860114 4.249537 5.495607 6.623282 4.908076 1.091048 4.341938 6.844362 7.535079 6.571610 5.457059 4.425506 5.737895 1.792288 1.787488 0.000000 C4H10NO3PS 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 0 173.08646099999993 AuxInfo=1/0/N:7;8;9;10;6;3;4;5;2;1;11;12;13;14;15;16;17;18;19;20/rA:20nS0P0O0O0O0N0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.9694,1.5184,.694;.4761,-.489,.3298;1.3856,-1.0032,-.896;.5583,-1.2727,1.5924;-2.341,.2028,1.1426;-.9908,-.5592,-.5208;-2.2241,-.2016,-.0045;-3.3744,-.3511,-.9641;.755,2.2145,-.998;2.8042,-1.2568,-.7063;-.9471,-.8733,-1.4848;-3.2094,.2713,-1.8485;-4.2976,-.0515,-.4713;-3.4542,-1.3904,-1.2956;-.2845,2.1318,-1.3149;1.4178,1.7192,-1.7069;1.0268,3.268,-.9203;3.3137,-.3473,-.3798;3.1809,-1.5634,-1.6801;2.9493,-2.0554,.0227; 1.3399097 0.7348535 0.6458356 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= 496 RedAO= T EigKep= 2.10D-05 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 553 553 553 553 553 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1178.72281129476 -1178.78625841139 -0.063447116636 -1178.78506887583 0.001189535566 -1178.78786693930 -0.002798063478 -1178.78792763436 -0.000060695056 -1178.78793797634 -0.000010341979 -1178.78793862790 -0.000000651558 -1178.78793872719 -0.000000099287 -1178.78793873682 -0.000000009631 -1178.78793873752 -0.000000000705 -1178.78793873758 -0.000000000063 -1178.78793874 11 1.175650766895e+03 -4.394537108153e+03 1.236940981626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886808848 LenY= 1886499156 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. PT3621.400S 2023-03-26T08:47:29.000 -88.86288 -77.17799 -19.16805 -19.11626 -19.10153 -14.35368 -10.29995 -10.22650 -10.20051 -10.17440 -7.94853 -6.65680 -5.91173 -5.90863 -5.90344 -4.81981 -4.81890 -4.81703 -1.07493 -1.06068 -0.98622 -0.92650 -0.79363 -0.75389 -0.71879 -0.66431 -0.61719 -0.57562 -0.53195 -0.49350 -0.48647 -0.46842 -0.46478 -0.45398 -0.43682 -0.43303 -0.42591 -0.40633 -0.40141 -0.38428 -0.37406 -0.35976 -0.33205 -0.32050 -0.31054 -0.30376 -0.28448 -0.26231 -0.02500 -0.00983 0.00302 0.01528 0.01721 0.02544 0.03086 0.03966 0.04518 0.04885 0.05456 0.05541 0.06527 0.06884 0.07044 0.07852 0.08473 0.09078 0.09514 0.09818 0.10176 0.10600 0.11181 0.11556 0.12968 0.12990 0.13379 0.14553 0.14692 0.15145 0.16186 0.17014 0.17962 0.18081 0.18474 0.19463 0.19722 0.20512 0.21180 0.22631 0.22959 0.23354 0.23893 0.24003 0.25008 0.25621 0.25859 0.26603 0.27073 0.27604 0.27862 0.28160 0.29094 0.29790 0.30421 0.30982 0.31137 0.31827 0.32140 0.32836 0.33265 0.33964 0.34387 0.34893 0.35767 0.36372 0.36959 0.38071 0.38920 0.39574 0.40332 0.41655 0.42398 0.43016 0.43878 0.44729 0.46845 0.47049 0.47600 0.48871 0.49930 0.50901 0.51539 0.51979 0.53179 0.54755 0.56841 0.56942 0.57604 0.58223 0.58811 0.59437 0.59929 0.60348 0.60949 0.62352 0.62728 0.63687 0.64074 0.65692 0.66656 0.67064 0.67725 0.69086 0.70489 0.70723 0.71337 0.72475 0.72743 0.74440 0.74811 0.75917 0.77003 0.78798 0.80500 0.81296 0.82475 0.83413 0.84409 0.86378 0.86809 0.87485 0.88275 0.88865 0.91049 0.91749 0.93128 0.94982 0.95743 0.96892 0.97595 0.98692 0.99879 1.00232 1.01897 1.02679 1.03508 1.03832 1.04537 1.05011 1.06814 1.07689 1.08480 1.08845 1.09197 1.09980 1.10291 1.10673 1.12535 1.12793 1.13061 1.14498 1.15321 1.15962 1.16326 1.16495 1.17677 1.19070 1.20018 1.20379 1.21331 1.22560 1.23789 1.24483 1.25445 1.27176 1.28538 1.29695 1.29855 1.31292 1.32078 1.33288 1.34657 1.35064 1.35796 1.36875 1.37512 1.38117 1.38744 1.41833 1.42526 1.45152 1.45462 1.46691 1.47254 1.48442 1.49163 1.50704 1.54209 1.56319 1.56874 1.59257 1.60613 1.66101 1.67586 1.69391 1.70414 1.71849 1.73604 1.76610 1.77564 1.79072 1.80350 1.83163 1.83883 1.85028 1.88416 1.88641 1.90331 1.91855 1.93460 1.95721 1.96632 1.97491 1.99772 2.00683 2.02750 2.04610 2.06304 2.08288 2.09515 2.10728 2.12009 2.12330 2.13609 2.14872 2.16800 2.18361 2.21004 2.22782 2.25868 2.26252 2.28021 2.32157 2.34608 2.37543 2.38365 2.42679 2.46027 2.46206 2.48665 2.56464 2.66830 2.70478 2.71126 2.73640 2.75400 2.76314 2.77129 2.78744 2.80834 2.83603 2.86432 2.87159 2.89467 2.92402 2.93009 2.93890 2.95298 2.97148 3.02432 3.03097 3.07639 3.11326 3.12514 3.13258 3.15489 3.16781 3.19566 3.22440 3.23104 3.28654 3.29399 3.30746 3.33285 3.34006 3.34412 3.35644 3.36351 3.40010 3.43439 3.51061 3.51665 3.52076 3.53755 3.53859 3.54584 3.57557 3.59658 3.59999 3.61663 3.62153 3.63458 3.66228 3.67228 3.68232 3.69379 3.71829 3.75964 3.77554 3.81700 3.83262 3.85022 3.87194 3.89764 3.91507 4.01400 4.03768 4.09237 4.10683 4.12622 4.16287 4.17535 4.20320 4.24171 4.25546 4.25852 4.26474 4.28509 4.29192 4.31085 4.32587 4.34394 4.37919 4.39135 4.39589 4.41610 4.42905 4.44891 4.45328 4.47500 4.48758 4.51024 4.53338 4.55108 4.56052 4.63544 4.65923 4.72765 4.74053 4.75863 4.77786 4.80126 4.80842 4.85518 4.93561 5.01015 5.03876 5.04868 5.06219 5.07686 5.10257 5.11769 5.13191 5.17583 5.18997 5.20453 5.22015 5.25460 5.28505 5.30988 5.33025 5.34412 5.38446 5.40559 5.51915 5.53333 5.56664 5.59800 5.61554 5.62579 5.64953 5.65977 5.68404 5.71047 5.72244 5.74116 5.76120 5.78218 5.80515 5.84554 5.85248 5.91983 6.11479 6.20606 6.26330 6.28234 6.40188 6.67729 6.77412 7.11822 7.16907 7.17173 7.26521 7.29230 7.31174 7.33466 7.43485 7.46363 7.58335 7.76775 7.82393 7.85570 7.90665 7.91828 7.92854 8.03258 8.11193 8.18886 8.24597 8.26427 8.34607 10.26876 10.48671 10.60485 10.96773 11.12232 14.14271 14.24348 14.31923 14.37404 14.37677 14.38554 14.39640 14.41043 14.44907 14.46906 14.50705 14.52276 14.66490 14.71846 14.82509 14.89885 15.06015 15.09751 17.46718 17.72809 17.85264 24.15386 24.26146 24.38579 25.07966 35.96094 50.10745 50.14393 50.42865 164.29080 189.28957 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 S P O O O N C C C C H H H H H H H H H H -0.431814 1.298747 -0.516381 -0.612182 -0.762807 -0.691122 0.867829 -0.471770 -0.506230 -0.123034 0.266789 0.185198 0.175765 0.187328 0.214223 0.206794 0.188491 0.183665 0.164216 0.176294 -0.00000 1.4569 1.3474 -10.0252 10.2197 -62.7186 -71.1786 -81.0325 2.2860 6.1218 2.5931 8.9247 0.4646 -9.3893 2.2860 6.1218 2.5931 13.7835 11.7245 -28.1989 6.7663 -23.1429 -37.8175 2.1317 4.1862 -18.5523 2.1823 -1369.1917 -643.2662 -455.3847 -27.4757 31.2699 8.9883 -2.8868 0.5463 19.8901 -342.5494 -331.3470 -197.2923 7.3598 -9.3247 4.6613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-03-26T00:00:00.000 0 Single Point Acephate/ CONF20 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1178.7879387 RMSD=6.726e-09 Dipole=0.5417793,-0.7430962,-3.9141453 Quadrupole=6.6938274,0.7715375,-7.4653649,3.0466925,3.6675723,-0.676833 PG=C01 [X(C4H10N1O3P1S1)] 0 0.9403676869 1.6416244939 0.1790656687 0 0.4498624865 -0.3781593016 0.4717822756 0 1.3515537393 -1.2530425336 -0.5360792956 0 0.5438158867 -0.7227211611 1.9166442994 0 -2.3628367888 0.5343356078 1.0470794209 0 -1.0231694306 -0.7138706415 -0.3012393477 0 -2.2535520842 -0.2118142498 0.0856294945 0 -3.4106324776 -0.6570761524 -0.7682903899 0 0.7111604125 1.767434412 -1.6443737579 0 2.7722711348 -1.4333638718 -0.2874801519 0 -0.9859364883 -1.3164275547 -1.1169307727 0 -3.2541261769 -0.3460198726 -1.8053543118 0 -4.3309041028 -0.2173478424 -0.3879101145 0 -3.4901053208 -1.7479387491 -0.7538003235 0 -0.3304724686 1.5885681469 -1.9104673152 0 1.3699202033 1.0736832414 -2.165825278 0 0.9806490099 2.7915458354 -1.905664909 0 3.2816334688 -0.4671631573 -0.2690829143 0 3.1423549366 -2.0318493614 -1.1174388695 0 2.9251140256 -1.960673991 0.6553708442