Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Fenamiphos CONF181 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 566 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H22NO3PS)] C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 281.1827609999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8533,-.9552,-.031;1.9517,.6736,.6185;.6566,1.1982,-.2066;2.9793,1.5237,-.2562;1.9132,.9562,2.0759;2.2083,-.9035,.29;2.3229,-1.4835,-1.0493;1.1259,-2.3677,-1.3621;3.6348,-2.2414,-1.1755;-.6082,.6657,-.1315;-2.3585,-.5899,.9596;-1.0612,-.0901,.941;4.3677,1.5791,.1356;-1.4488,.9327,-1.1978;-3.2153,-.3085,-.1154;-2.7475,.4507,-1.1836;-2.8233,-1.409,2.1244;4.6562,2.8313,.925;-5.6463,-.2688,-1.4933;2.3365,-.6586,-1.7646;2.065,-1.5614,1.045;1.0561,-3.1944,-.6517;.1927,-1.8054,-1.3212;1.2171,-2.7949,-2.3613;4.4868,-1.5848,-.9953;3.741,-2.6646,-2.175;3.6814,-3.0636,-.4582;-.4243,-.2968,1.792;4.6465,.6871,.7017;4.9366,1.5619,-.7929;-1.0961,1.5168,-2.0381;-3.3842,.6767,-2.0273;-3.1405,-2.4071,1.814;-2.0305,-1.5298,2.8604;-3.6755,-.9456,2.6266;4.1179,2.8435,1.8724;5.7228,2.879,1.1459;4.3925,3.7265,.362;-5.6399,.8199,-1.4847;-6.6813,-.6055,-1.4596;-5.1988,-.635,-2.4156; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490576/Gau-1237543.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490576/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Fenamiphos CONF181 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7631 1.7995 1.6227 1.5949 1.4851 1.6313 1.3743 1.4437 1.464 1.0116 1.5206 1.5204 1.0919 1.0922 1.0903 1.0905 1.0906 1.0905 1.0921 1.3881 1.3838 1.3904 1.4031 1.4979 1.0828 1.5081 1.0927 1.089 1.3853 1.0824 1.3916 1.0809 1.0923 1.0885 1.0923 1.0897 1.0903 1.0899 1.0888 1.0889 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.3331 93.6159 114.636 109.6145 116.9656 107.6684 112.6851 125.5504 119.4254 125.4199 117.1416 115.8592 110.9153 109.9374 107.5168 111.8536 108.3203 108.1456 110.896 111.478 110.5183 108.1288 107.7445 107.9362 111.1145 110.7049 110.9531 107.9957 108.1399 107.8029 123.6086 116.2415 120.1463 119.173 119.7676 121.0582 120.6993 121.2799 118.0153 110.9673 110.7718 105.6906 110.966 111.0719 107.1873 119.6343 120.2921 120.0734 117.2005 123.3115 119.4879 120.8534 118.1328 121.013 111.6446 111.1293 111.5676 107.5928 106.9656 107.718 111.7141 109.2364 111.4251 107.8541 108.6896 107.7796 111.8663 106.0096 112.2755 108.327 109.9156 108.2359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 175.4349 -4.7075 -59.5452 -177.426 64.5821 167.5098 -70.5631 57.3056 172.6549 52.603 -75.4357 52.3204 -112.7027 -48.2697 146.7072 -178.7326 16.2443 21.5393 -159.1435 -97.2679 26.4551 142.229 -111.0052 124.7643 7.2555 54.188 -70.0425 172.4487 -60.6703 59.8692 179.9096 62.4624 -176.998 -56.9577 -178.4428 -57.9032 62.1371 -59.0211 -179.0213 61.3267 177.294 57.2938 -62.3582 58.096 -61.9042 178.4438 179.4081 0.2821 0.1163 -179.0097 -178.8292 1.0294 0.5132 -179.6281 -0.7222 178.4317 179.6837 -1.1624 -179.4376 0.6991 0.1511 -179.7122 -120.7435 -0.6129 119.6247 59.6702 179.8008 -59.9615 64.6768 -176.0818 -57.1119 -58.935 60.3063 179.2763 -178.0633 -58.822 60.148 -0.5315 179.7852 179.6096 -0.0738 -179.9326 -0.2584 -0.0781 179.5961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 585 A 566 A 888 585 1829.5886167458 41 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= 566 RedAO= T EigKep= 1.23D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 3.64D-07 NBFU= 565 Berny optimization. local minimum Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00256 0.00431 0.00491 0.00508 0.00635 0.00657 0.00798 0.00972 0.01203 0.01556 0.01653 0.02035 0.02178 0.02229 0.02253 0.02276 0.02293 0.02336 0.02385 0.02740 0.03801 0.04290 0.05022 0.05263 0.05438 0.05636 0.05685 0.05722 0.05728 0.05771 0.05946 0.06370 0.07217 0.07242 0.09593 0.10413 0.10633 0.11437 0.12276 0.13823 0.14766 0.15330 0.15535 0.15676 0.15885 0.15968 0.15999 0.16000 0.16001 0.16003 0.16008 0.16014 0.16019 0.16039 0.16049 0.16066 0.16130 0.16152 0.16337 0.16779 0.17629 0.18354 0.20209 0.21873 0.22343 0.22455 0.23236 0.23520 0.24411 0.24641 0.25022 0.25808 0.26360 0.27393 0.28466 0.30594 0.30921 0.31302 0.32826 0.34014 0.34463 0.34549 0.34566 0.34571 0.34589 0.34667 0.34752 0.34756 0.34777 0.34797 0.34835 0.34843 0.34893 0.34936 0.34943 0.35007 0.35054 0.35298 0.35657 0.35678 0.35785 0.36495 0.39241 0.40908 0.43635 0.45418 0.45736 0.46347 0.47028 0.48175 0.48967 0.49603 0.50320 0.51503 0.54169 0.80930 -1.98116899e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.37987 3.44418 3.08743 3.02854 2.82651 3.09023 2.65173 2.77646 2.80271 1.91343 2.88608 2.88758 2.06579 2.06974 2.06316 2.06521 2.06483 2.06698 2.06828 2.62625 2.61700 2.63816 2.67136 2.84575 2.04819 2.85880 2.06367 2.05903 2.63192 2.04624 2.64510 2.04282 2.06968 2.06133 2.06950 2.06392 2.06718 2.06495 2.06068 2.06172 2.06080 1.80717 1.66532 1.98393 1.91810 2.02492 1.88777 1.96156 2.13731 2.09723 2.18383 2.02464 2.03082 1.91231 1.92604 1.86842 1.96095 1.89750 1.89601 1.92377 1.94045 1.92250 1.89534 1.88566 1.89488 1.93249 1.92571 1.92740 1.89345 1.89315 1.89057 2.11613 2.05340 2.11362 2.06944 2.09014 2.12359 2.10557 2.09046 2.08709 1.92390 1.90977 1.82789 1.95234 1.95280 1.89266 2.07732 2.09450 2.11122 2.04890 2.14203 2.09226 2.10790 2.06470 2.11050 1.94142 1.93428 1.94445 1.88635 1.86856 1.88608 1.93739 1.90587 1.93185 1.89381 1.90190 1.89206 1.94508 1.83647 1.94284 1.90388 1.92848 1.90424 -3.11464 0.02604 -1.09545 3.12659 1.06617 2.51045 -1.65194 0.56357 3.00351 0.91483 -1.30726 0.90943 -1.90546 -0.88767 2.58063 3.13742 0.32253 1.00561 -2.14559 -1.74679 0.40724 2.43309 -2.22011 1.89501 -0.16537 0.59374 -1.57432 2.64849 -1.07810 1.02462 3.12592 1.06944 -3.11102 -1.00972 -3.11459 -1.01187 1.08943 -1.01703 -3.11348 1.08014 3.12634 1.02989 -1.05967 1.02633 -1.07012 3.12350 -3.12959 0.00040 0.02195 -3.13125 3.13855 0.01537 -0.01263 -3.13582 -0.01049 -3.14050 3.12581 -0.00420 3.13116 -0.00955 -0.00503 3.13744 -2.08730 0.01175 2.11250 1.04883 -3.13530 -1.03455 1.11322 -3.08279 -1.00117 -1.01583 1.07135 -3.13022 3.13973 -1.05627 1.02535 -0.00774 -3.13547 3.11526 -0.01246 -3.12185 0.00551 0.01882 -3.13701 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00005 -0.00005 -0.00005 0.00013 0.00014 0.00017 -0.00003 -0.00003 -0.00002 -0.00007 0.00028 -0.00007 0.00028 -0.00006 0.00030 -0.00021 -0.00021 0.00021 0.00024 0.00022 0.00016 0.00016 0.00019 -0.00020 -0.00020 -0.00017 0.00005 0.00006 0.00006 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00004 0.00002 0.00006 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 3.37988 3.44419 3.08745 3.02853 2.82650 3.09025 2.65172 2.77646 2.80274 1.91343 2.88608 2.88758 2.06579 2.06974 2.06316 2.06521 2.06483 2.06698 2.06828 2.62624 2.61700 2.63816 2.67136 2.84575 2.04819 2.85880 2.06367 2.05903 2.63192 2.04624 2.64510 2.04282 2.06968 2.06133 2.06950 2.06392 2.06718 2.06495 2.06068 2.06172 2.06079 1.80716 1.66534 1.98390 1.91812 2.02492 1.88773 1.96158 2.13732 2.09724 2.18378 2.02459 2.03079 1.91232 1.92602 1.86842 1.96095 1.89750 1.89602 1.92378 1.94046 1.92250 1.89534 1.88566 1.89488 1.93249 1.92571 1.92741 1.89345 1.89315 1.89057 2.11614 2.05339 2.11361 2.06944 2.09013 2.12360 2.10557 2.09048 2.08708 1.92391 1.90977 1.82788 1.95235 1.95279 1.89266 2.07732 2.09449 2.11122 2.04892 2.14201 2.09226 2.10790 2.06470 2.11051 1.94141 1.93428 1.94446 1.88634 1.86856 1.88608 1.93739 1.90588 1.93185 1.89381 1.90190 1.89206 1.94508 1.83647 1.94284 1.90388 1.92848 1.90424 -3.11475 0.02596 -1.09550 3.12653 1.06611 2.51032 -1.65208 0.56345 3.00352 0.91486 -1.30722 0.90932 -1.90508 -0.88779 2.58099 3.13731 0.32291 1.00553 -2.14563 -1.74673 0.40732 2.43317 -2.22004 1.89509 -0.16528 0.59333 -1.57472 2.64809 -1.07805 1.02468 3.12598 1.06947 -3.11099 -1.00969 -3.11455 -1.01182 1.08948 -1.01704 -3.11348 1.08013 3.12634 1.02990 -1.05967 1.02631 -1.07013 3.12349 -3.12955 0.00043 0.02194 -3.13126 3.13853 0.01535 -0.01262 -3.13580 -0.01050 -3.14051 3.12578 -0.00423 3.13120 -0.00954 -0.00498 3.13747 -2.08732 0.01173 2.11248 1.04879 -3.13535 -1.03459 1.11321 -3.08280 -1.00118 -1.01586 1.07132 -3.13024 3.13970 -1.05630 1.02532 -0.00776 -3.13547 3.11524 -0.01247 -3.12187 0.00547 0.01882 -3.13702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000826 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.506231e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7886 1.8226 1.6338 1.6026 1.4957 1.6353 1.4032 1.4692 1.4831 1.0125 1.5272 1.528 1.0932 1.0953 1.0918 1.0929 1.0927 1.0938 1.0945 1.3897 1.3849 1.3961 1.4136 1.5059 1.0839 1.5128 1.092 1.0896 1.3928 1.0828 1.3997 1.081 1.0952 1.0908 1.0951 1.0922 1.0939 1.0927 1.0905 1.091 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5431 95.4159 113.6706 109.8989 116.0196 108.1612 112.3893 122.4591 120.1623 125.1244 116.0035 116.3576 109.5673 110.3541 107.0524 112.3539 108.7188 108.6335 110.224 111.1797 110.1514 108.5952 108.0406 108.5689 110.7237 110.3351 110.4319 108.4869 108.4697 108.3217 121.2454 117.651 121.1012 118.5703 119.7561 121.6729 120.6405 119.7746 119.5815 110.2316 109.4215 104.7306 111.8611 111.887 108.4412 119.0215 120.0058 120.9641 117.3934 122.729 119.8775 120.7735 118.2986 120.923 111.2351 110.8258 111.4088 108.0799 107.0606 108.0646 111.0043 109.1985 110.6869 108.5075 108.971 108.4073 111.4451 105.2218 111.3165 109.0844 110.4937 109.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 -178.4559 1.4922 -62.7647 179.1403 61.0871 143.8384 -94.6492 32.2901 172.0883 52.4156 -74.9005 52.1066 -109.1746 -50.8597 147.8591 179.761 18.4798 57.6174 -122.9332 -100.0839 23.3331 139.406 -127.2032 108.5761 -9.4748 34.0189 -90.2018 151.7473 -61.7706 58.7065 179.1022 61.2747 -178.2483 -57.8526 -178.4528 -57.9757 62.4199 -58.2717 -178.3891 61.8874 179.126 59.0086 -60.7149 58.8041 -61.3133 178.9633 -179.3122 0.023 1.2574 -179.4074 179.8259 0.8806 -0.7239 -179.6692 -0.6012 -179.9377 179.0956 -0.2409 179.4022 -0.5475 -0.2885 179.7618 -119.5936 0.6734 121.0374 60.0935 -179.6394 -59.2755 63.7827 -176.6306 -57.3626 -58.2028 61.3839 -179.3481 179.8933 -60.52 58.748 -0.4437 -179.649 178.4911 -0.7142 -178.8685 0.3158 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0430931954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 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5.030297 10.950800 11.976372 10.890597 0.000000 2.357177 8.831833 7.729584 9.723208 9.678596 8.360247 7.790511 6.695590 9.011831 6.375981 5.000650 6.178406 11.059675 5.495794 3.765967 4.110903 5.389809 12.127198 1.091013 7.512844 8.438698 7.219446 5.850549 6.460109 9.811011 8.860297 9.464962 7.123997 11.147556 11.257396 6.047007 3.599862 5.169613 6.480007 5.184914 12.078848 13.098866 12.171012 1.776907 0.000000 2.440513 7.541423 6.520881 8.298415 8.556544 6.974586 6.232938 5.195409 7.379435 5.253899 4.396274 5.327162 9.586251 4.235497 3.050523 2.956482 5.178306 10.737058 1.090526 5.906046 7.164985 5.843037 4.456921 4.849898 8.167579 7.160534 7.899983 6.346814 9.685511 9.693187 4.659803 2.315502 4.990033 6.207650 5.308879 10.793759 11.669478 10.791176 1.791935 1.777186 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7837,-.0432,.1022;-2.1743,-.6353,.1482;-1.018,-.9865,-.9514;-3.2532,-.1289,-.9233;-2.5812,-1.8054,.9863;-1.7122,.6472,1.0515;-1.2506,1.9492,.5116;.0982,2.3101,1.1303;-2.3065,3.0277,.7498;.3473,-.7823,-.6999;2.3353,-1.1627,.6272;.9794,-1.386,.3806;-4.6268,.1757,-.5003;1.0468,.0334,-1.5735;3.0528,-.3205,-.2527;2.4027,.2585,-1.3487;2.9954,-1.8108,1.8155;-5.5455,-.9786,-.8355;5.3094,1.1071,-1.2102;-1.1192,1.8209,-.566;-1.4684,.4476,2.0137;.0002,2.4176,2.2159;.8457,1.5419,.9226;.4551,3.261,.7269;-3.2549,2.7499,.2838;-1.9781,3.9813,.3264;-2.4749,3.1673,1.8222;.4133,-2.0281,1.0453;-4.6356,.4056,.5672;-4.8921,1.0786,-1.0495;.5353,.4991,-2.4066;2.936,.9018,-2.0346;3.4001,-1.0602,2.5028;2.2831,-2.4258,2.3672;3.8304,-2.4499,1.5097;-5.2658,-1.8758,-.279;-6.572,-.7105,-.5689;-5.5133,-1.1995,-1.9051;5.2142,.6552,-2.1981;6.3629,1.308,-1.0099;4.7523,2.0434,-1.1633; 0.6491236 0.1572191 0.1464324 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= 579 579 579 579 579 MxSgAt= 41 MxSgA2= 41. 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= 566 RedAO= T EigKep= 1.46D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.77D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 -5.59737100e-02 2.28606839e+00 -1.10549845e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007578850 -0.005866549 0.004992254 -0.000582342 -0.003978943 -0.006730927 0.008481989 0.006990312 -0.001287924 -0.003836497 0.001293387 -0.002905420 -0.000190490 0.001589192 0.009869370 0.000635585 0.001485940 0.005878336 0.000638634 -0.001158407 -0.007372723 -0.004576529 -0.002018889 -0.001206023 0.004489140 -0.001409013 -0.000663917 -0.009337179 -0.004060245 -0.000400379 0.000198633 -0.001394324 0.002846575 0.002576707 -0.000589555 0.004277501 0.012584484 -0.000310387 0.000873566 0.000997953 0.002846488 -0.004030996 0.002089657 0.000295017 -0.000266710 -0.002583526 0.001937936 -0.005472582 0.000637085 -0.001969058 0.004085585 0.001310798 0.003247616 0.002307146 -0.004569069 0.002470717 -0.006507176 -0.000120055 0.001787994 0.000653594 -0.000831900 0.000242394 0.001570646 0.000535128 -0.001107233 0.001856904 -0.000967880 0.001476212 0.000758188 0.000780088 -0.000642103 -0.001889655 0.000895515 0.001579333 0.000702400 -0.000437005 -0.000676684 -0.002002740 -0.000735370 -0.001225923 0.001728247 0.001539239 0.000623432 -0.000747278 -0.002056987 -0.001160443 0.000330452 -0.000650946 0.000135390 -0.001678816 0.001496332 0.000399716 0.000133461 -0.000118407 0.000110617 -0.000156380 -0.000694011 -0.001687414 -0.000923993 0.001549550 0.000016992 0.001039136 -0.001680718 0.000946094 0.000577535 -0.001705250 -0.000682108 0.001099035 0.002597730 -0.000358049 0.000288679 -0.001250827 0.000994246 -0.001824857 0.000565978 0.001675795 0.000560290 -0.001511436 -0.001005774 0.000796127 0.001415052 -0.000843721 -0.001156530 0.012584484 0.003035416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1529.02402758809 -1529.02404001344 -0.000012425347 -1529.02403992322 0.000000090219 -1529.02404017438 -0.000000251167 -1529.02404017695 -0.000000002569 -1529.02404017853 -0.000000001583 -1529.02404017859 -0.000000000057 -1529.02404017854 0.000000000049 -1529.02404017855 -0.000000000006 -1529.02404018 9 1.524458867997e+03 -7.283873669339e+03 2.388239715185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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) PT150867.700S 2024-09-19T16:54:22.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.632582 0.664529 -0.205632 -0.175449 -0.397891 -0.477055 0.042995 -0.626116 -0.588161 0.252175 -0.401984 0.238038 -0.127748 -0.516786 -0.042720 0.521228 -0.502370 -0.541237 -0.548188 0.188558 0.361910 0.159368 0.181283 0.159793 0.154216 0.157554 0.156977 0.182960 0.198344 0.191984 0.163142 0.177860 0.179757 0.163610 0.185786 0.156426 0.165232 0.165249 0.202816 0.207493 0.204634 -0.00000 -88.85374 -77.19521 -19.16710 -19.15668 -19.09774 -14.32258 -10.24188 -10.22978 -10.21225 -10.21070 -10.19450 -10.19062 -10.18176 -10.17891 -10.17838 -10.16358 -10.15838 -10.15373 -10.15230 -7.93969 -6.67578 -5.90364 -5.89955 -5.89384 -4.83844 -4.83790 -4.83606 -1.09728 -1.04796 -0.98640 -0.91333 -0.87548 -0.80394 -0.78199 -0.77240 -0.76197 -0.73946 -0.69482 -0.68530 -0.67195 -0.64262 -0.61000 -0.60392 -0.59767 -0.57534 -0.54427 -0.52275 -0.49856 -0.48523 -0.47970 -0.47021 -0.45316 -0.45049 -0.44599 -0.43842 -0.43062 -0.42552 -0.41937 -0.41803 -0.40978 -0.40579 -0.40158 -0.39350 -0.38459 -0.38393 -0.37996 -0.37568 -0.36566 -0.36025 -0.35383 -0.34783 -0.34518 -0.33966 -0.33081 -0.31977 -0.31256 -0.30793 -0.28621 -0.26958 -0.25769 -0.21395 -0.02125 -0.01584 0.00123 0.00658 0.01331 0.02121 0.02234 0.02577 0.03600 0.03769 0.04101 0.04519 0.04782 0.05033 0.05490 0.05726 0.06120 0.06416 0.06655 0.07237 0.07497 0.07854 0.08069 0.08253 0.08735 0.08960 0.09280 0.09800 0.09938 0.10307 0.10452 0.10766 0.10976 0.11387 0.11521 0.12201 0.12469 0.12814 0.12984 0.13192 0.13587 0.13815 0.14400 0.14669 0.14767 0.14947 0.14970 0.15451 0.16022 0.16667 0.16894 0.17141 0.17358 0.17550 0.17987 0.18579 0.18935 0.18979 0.19501 0.19577 0.19791 0.20459 0.20514 0.20548 0.20936 0.21156 0.21747 0.21848 0.22214 0.22542 0.22864 0.23218 0.23623 0.23708 0.23929 0.24210 0.24346 0.24803 0.25240 0.25413 0.25918 0.26182 0.26833 0.27038 0.27284 0.27822 0.28175 0.28378 0.28991 0.29198 0.29537 0.29740 0.30176 0.30303 0.31252 0.31348 0.31685 0.32097 0.32236 0.33071 0.33205 0.33951 0.34215 0.34604 0.35098 0.35751 0.36305 0.36803 0.37045 0.37851 0.38008 0.38283 0.39332 0.39475 0.40155 0.40745 0.40975 0.41724 0.42019 0.43320 0.43689 0.44823 0.45111 0.45616 0.46606 0.48115 0.48819 0.49862 0.50472 0.51212 0.51885 0.52781 0.53219 0.53691 0.54248 0.55463 0.55888 0.56352 0.56631 0.57184 0.57990 0.58345 0.58934 0.59639 0.60482 0.61179 0.61457 0.61961 0.62335 0.63687 0.64184 0.64797 0.64842 0.65397 0.65718 0.66665 0.66980 0.67554 0.68250 0.68564 0.69316 0.70017 0.70278 0.71664 0.71816 0.72498 0.72718 0.73110 0.73443 0.74446 0.74597 0.74959 0.75214 0.75563 0.76439 0.77210 0.78021 0.78889 0.79212 0.79602 0.80169 0.80870 0.82458 0.83071 0.84851 0.85242 0.85523 0.87157 0.88464 0.89178 0.90282 0.91097 0.92598 0.93071 0.93652 0.93811 0.95078 0.95690 0.96948 0.98287 0.98949 1.00073 1.00661 1.01204 1.02182 1.03379 1.03743 1.04367 1.05765 1.06255 1.06537 1.07516 1.08892 1.10117 1.10630 1.11837 1.11862 1.12524 1.13716 1.13898 1.15710 1.16525 1.17908 1.18688 1.19594 1.19866 1.20928 1.22736 1.24138 1.24637 1.27005 1.29361 1.30035 1.32158 1.35873 1.36507 1.37012 1.38106 1.40191 1.41791 1.44395 1.44879 1.45115 1.46361 1.47032 1.47218 1.47862 1.48601 1.48917 1.50061 1.50740 1.52027 1.52684 1.54684 1.54942 1.55802 1.56576 1.57203 1.57599 1.58138 1.59360 1.59539 1.60467 1.61307 1.61514 1.61547 1.63185 1.63807 1.64073 1.64525 1.64969 1.66515 1.67239 1.67503 1.68135 1.69138 1.69916 1.70138 1.71214 1.72767 1.74716 1.75635 1.76942 1.77018 1.77727 1.78429 1.79100 1.79814 1.80335 1.81142 1.82115 1.82506 1.83879 1.84537 1.86568 1.88115 1.89843 1.90348 1.90571 1.91628 1.93269 1.94346 1.95560 1.96617 1.97415 1.98646 1.98940 1.99651 2.00988 2.02018 2.03351 2.04055 2.05993 2.06826 2.07497 2.08691 2.10362 2.11749 2.12230 2.13302 2.14767 2.16245 2.17123 2.17850 2.19071 2.19893 2.21261 2.23548 2.24827 2.25860 2.28743 2.29498 2.30356 2.32097 2.32745 2.36319 2.36618 2.37017 2.40172 2.42035 2.43095 2.46151 2.46838 2.47308 2.47609 2.48801 2.49136 2.50138 2.50535 2.51635 2.53430 2.53607 2.54789 2.55146 2.56459 2.57498 2.57997 2.58629 2.59068 2.59539 2.60092 2.60782 2.62525 2.63336 2.64098 2.64895 2.65728 2.68775 2.69728 2.70183 2.71439 2.73149 2.74031 2.74659 2.75311 2.77348 2.78316 2.78850 2.79571 2.79981 2.81521 2.82876 2.83609 2.85285 2.85635 2.86538 2.87611 2.88672 2.88992 2.90767 2.91968 2.92668 2.94007 2.94592 2.95465 2.97223 2.98374 2.99861 3.00386 3.01345 3.04986 3.06511 3.07390 3.08969 3.11741 3.12801 3.17243 3.17589 3.19706 3.20271 3.23814 3.25432 3.28430 3.29512 3.33025 3.37193 3.40152 3.43407 3.45808 3.56970 3.58700 3.58850 3.64764 3.70067 3.74644 3.75261 3.78790 3.79575 3.81350 3.81479 3.81958 3.82241 3.83133 3.85576 3.86113 3.89695 3.98618 4.00038 4.08303 4.11130 4.16798 4.18701 4.23800 4.31596 4.33918 4.43295 4.81181 4.84683 5.05701 5.06791 5.11270 5.13309 5.14433 5.17679 5.29537 5.46513 5.64345 7.32940 7.99810 14.01818 14.05053 14.15466 17.33305 17.53071 17.54737 23.57325 23.81518 23.86548 23.91555 23.91866 23.93135 23.98067 23.98200 23.99043 23.99971 24.04728 24.09789 24.18114 35.55929 49.92333 49.95971 49.96314 163.43882 189.17597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.556778 0.620956 -0.246576 -0.212510 -0.356620 -0.433723 0.130050 -0.776574 -0.485094 -0.200215 -0.038496 0.178923 -0.118415 -0.262503 0.144978 0.070750 -0.463753 -0.572027 -0.537337 0.186516 0.348443 0.161540 0.184539 0.166031 0.164155 0.157179 0.161044 0.182241 0.203179 0.197481 0.169586 0.181067 0.182859 0.166980 0.184990 0.158510 0.167813 0.166021 0.210423 0.207764 0.206603 -0.00000 8.05378090e-01 3.06852223e+00 -1.91746015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0471 7.7994 -0.4874 8.0783 -114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471 10.7736 -9.2066 -1.5670 -8.2334 -3.9756 -2.4471 -74.4802 29.2807 2.8208 18.0293 77.7925 -59.6558 10.5116 12.8343 -5.3004 -31.1972 -7026.8564 -1608.4051 -870.0187 149.2212 -119.1506 -31.1131 -5.9618 -20.1909 -9.3949 -1634.5261 -1459.1539 -422.7649 -44.6616 33.2301 -11.4889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.0240402 4.578E-9 5.898E-6 10.3882145,-6.8490568,-3.5391578,-1.8816264,-1.0566842,-4.1676633 C01 [X(C13H22N1O3P1S1)] -0.1355114 -1.7734679 -2.6339471 0.000000199 0.000003084 -0.000005407 -0.000010110 0.000017458 0.000011835 -0.000006506 -0.000013633 0.000006088 0.000000386 -0.000010364 -0.000010137 0.000000719 -0.000001118 -0.000007371 0.000037788 -0.000014958 -0.000001247 -0.000011273 -0.000000229 -0.000007032 0.000000870 0.000001722 0.000000172 0.000000239 0.000001328 0.000000178 0.000015203 0.000011885 0.000006036 -0.000000807 -0.000001175 -0.000000378 0.000001643 0.000000813 -0.000000851 -0.000002898 0.000004386 0.000005816 -0.000008595 -0.000003735 -0.000002203 -0.000004418 -0.000007434 0.000003885 0.000005433 0.000005169 -0.000000894 0.000003332 -0.000001151 0.000000129 0.000001166 -0.000002610 -0.000000571 0.000001809 0.000001110 0.000008135 0.000000785 0.000001734 -0.000000727 -0.000020259 0.000001324 -0.000001147 -0.000001130 -0.000000286 -0.000001579 -0.000001802 0.000000866 -0.000000621 -0.000000313 0.000000790 -0.000001676 0.000000153 0.000001350 -0.000000942 -0.000001000 0.000001464 -0.000001368 0.000000298 -0.000000524 -0.000002708 0.000000484 -0.000001451 0.000000802 0.000000593 -0.000001755 -0.000002718 -0.000000570 0.000001288 -0.000000554 0.000000479 0.000001110 0.000000896 -0.000002010 0.000001373 0.000000886 0.000000347 -0.000000047 0.000000894 0.000000489 -0.000001410 0.000001291 0.000000108 -0.000000350 0.000002157 0.000001323 -0.000001587 0.000000310 0.000001402 -0.000000930 0.000000050 0.000000773 -0.000000542 0.000000611 -0.000002741 0.000001966 -0.000000639 -0.000001997 0.000002879 -0.000000533 0.000000409 0.000002191 0.000001130 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5679,-1.2292,-.2754;2.0308,.7441,.8771;.6847,1.5322,.3913;3.0347,1.5645,-.065;2.2851,.8403,2.3479;1.9895,-.804,.352;1.7526,-1.2233,-1.0507;.6141,-2.2404,-1.0953;3.0408,-1.7655,-1.6682;-.5548,.8896,.2507;-2.374,-.4227,1.1598;-1.1471,.2245,1.3176;4.4868,1.3895,.0741;-1.174,.951,-.9865;-3.0056,-.3757,-.104;-2.4035,.3199,-1.1589;-2.988,-1.1547,2.3239;5.076,2.5266,.8794;-5.0072,-.9682,-2.0249;1.4481,-.3314,-1.6048;1.844,-1.5102,1.063;.8829,-3.1348,-.5231;-.3043,-1.823,-.6777;.4207,-2.5441,-2.1271;3.8317,-1.0123,-1.6364;2.8727,-2.048,-2.7114;3.3828,-2.6507,-1.1229;-.648,.198,2.2793;4.6936,.4187,.5296;4.8637,1.3778,-.9481;-.6939,1.4694,-1.8071;-2.8736,.3704,-2.131;-3.1199,-2.2183,2.0987;-2.3575,-1.072,3.2102;-3.9765,-.7537,2.5717;4.6875,2.5258,1.9002;6.1631,2.412,.9216;4.8483,3.4883,.4133;-5.1509,.0899,-2.2463;-5.9533,-1.4934,-2.1642;-4.2583,-1.3992,-2.6902; Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization Fenamiphos CONF181 water EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5679,-1.2292,-.2754;2.0308,.7441,.8771;.6847,1.5322,.3913;3.0347,1.5645,-.065;2.2851,.8403,2.3479;1.9895,-.804,.352;1.7526,-1.2233,-1.0507;.6141,-2.2404,-1.0953;3.0408,-1.7655,-1.6682;-.5548,.8896,.2507;-2.374,-.4227,1.1598;-1.1471,.2245,1.3176;4.4868,1.3895,.0741;-1.174,.951,-.9865;-3.0056,-.3757,-.104;-2.4035,.3199,-1.1589;-2.988,-1.1547,2.3239;5.076,2.5265,.8794;-5.0072,-.9682,-2.0249;1.4481,-.3314,-1.6048;1.844,-1.5102,1.063;.8829,-3.1348,-.5231;-.3043,-1.823,-.6777;.4207,-2.5441,-2.1271;3.8317,-1.0123,-1.6364;2.8727,-2.048,-2.7114;3.3828,-2.6507,-1.1229;-.648,.198,2.2793;4.6936,.4187,.5296;4.8637,1.3778,-.9481;-.6939,1.4694,-1.8071;-2.8736,.3704,-2.131;-3.1199,-2.2183,2.0987;-2.3575,-1.072,3.2102;-3.9765,-.7537,2.5717;4.6875,2.5258,1.9002;6.1631,2.412,.9216;4.8483,3.4883,.4133;-5.1509,.0899,-2.2463;-5.9532,-1.4934,-2.1642;-4.2583,-1.3992,-2.6902; Optimization Fenamiphos CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7886 1.8226 1.6338 1.6026 1.4957 1.6353 1.4032 1.4692 1.4831 1.0125 1.5272 1.528 1.0932 1.0953 1.0918 1.0929 1.0927 1.0938 1.0945 1.3897 1.3849 1.3961 1.4136 1.5059 1.0839 1.5128 1.092 1.0896 1.3928 1.0828 1.3997 1.081 1.0952 1.0908 1.0951 1.0922 1.0939 1.0927 1.0905 1.091 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5431 95.4159 113.6706 109.8989 116.0196 108.1612 112.3893 122.4591 120.1623 125.1244 116.0035 116.3576 109.5673 110.3541 107.0524 112.3539 108.7188 108.6335 110.224 111.1797 110.1514 108.5952 108.0406 108.5689 110.7237 110.3351 110.4319 108.4869 108.4697 108.3217 121.2454 117.651 121.1012 118.5703 119.7561 121.6729 120.6405 119.7746 119.5815 110.2316 109.4215 104.7306 111.8611 111.887 108.4412 119.0215 120.0058 120.9641 117.3934 122.729 119.8775 120.7735 118.2986 120.923 111.2351 110.8258 111.4088 108.0799 107.0606 108.0646 111.0043 109.1985 110.6869 108.5075 108.971 108.4073 111.4451 105.2218 111.3165 109.0844 110.4937 109.1051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -178.4559 1.4922 -62.7647 179.1403 61.0871 143.8384 -94.6492 32.2901 172.0883 52.4156 -74.9005 52.1066 -109.1746 -50.8597 147.8591 179.761 18.4798 57.6174 -122.9332 -100.0839 23.3331 139.406 -127.2032 108.5761 -9.4748 34.0189 -90.2018 151.7473 -61.7706 58.7065 179.1022 61.2747 -178.2483 -57.8526 -178.4528 -57.9757 62.4199 -58.2717 -178.3891 61.8874 179.126 59.0086 -60.7149 58.8041 -61.3133 178.9633 -179.3122 0.023 1.2574 -179.4074 179.8259 0.8806 -0.7239 -179.6692 -0.6012 -179.9377 179.0956 -0.2409 179.4022 -0.5475 -0.2885 179.7618 -119.5936 0.6734 121.0374 60.0935 -179.6394 -59.2755 63.7827 -176.6306 -57.3626 -58.2028 61.3839 -179.3481 179.8933 -60.52 58.748 -0.4437 -179.649 178.4911 -0.7142 -178.8685 0.3158 1.0783 -179.7373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00169 0.00213 0.00239 0.00264 0.00294 0.00344 0.00361 0.00647 0.00918 0.01269 0.01297 0.01453 0.01659 0.01745 0.01970 0.02165 0.02272 0.02519 0.02578 0.02688 0.02801 0.04021 0.04282 0.04374 0.04424 0.04454 0.04467 0.04539 0.04582 0.05150 0.05567 0.05602 0.05780 0.06170 0.07781 0.07931 0.08548 0.09528 0.09849 0.10643 0.10874 0.11690 0.11801 0.12104 0.12110 0.12297 0.12341 0.12389 0.12404 0.12738 0.12979 0.13187 0.13446 0.13551 0.13942 0.14215 0.14245 0.14453 0.14545 0.14954 0.14994 0.16074 0.16206 0.16448 0.17991 0.18257 0.18695 0.19287 0.20313 0.20531 0.21278 0.22027 0.22484 0.23736 0.24303 0.25847 0.28175 0.28616 0.28812 0.30786 0.31418 0.31818 0.32289 0.32708 0.32829 0.33132 0.33179 0.33442 0.33471 0.33597 0.33614 0.33654 0.33826 0.33828 0.34004 0.34043 0.34294 0.34332 0.34516 0.34677 0.34746 0.35043 0.35635 0.35898 0.36145 0.37645 0.38941 0.41197 0.43916 0.45551 0.45730 0.45997 0.47279 0.48926 0.51457 0.56561 Angle between quadratic step and forces= 64.25 degrees. 1 2 3 0.00234876 0.00002194 0.00000000 0.00001192 0.00000391 0.00000391 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.37987 3.44418 3.08743 3.02854 2.82651 3.09023 2.65173 2.77646 2.80271 1.91343 2.88608 2.88758 2.06579 2.06974 2.06316 2.06521 2.06483 2.06698 2.06828 2.62625 2.61700 2.63816 2.67136 2.84575 2.04819 2.85880 2.06367 2.05903 2.63192 2.04624 2.64510 2.04282 2.06968 2.06133 2.06950 2.06392 2.06718 2.06495 2.06068 2.06172 2.06080 1.80717 1.66532 1.98393 1.91810 2.02492 1.88777 1.96156 2.13731 2.09723 2.18383 2.02464 2.03082 1.91231 1.92604 1.86842 1.96095 1.89750 1.89601 1.92377 1.94045 1.92250 1.89534 1.88566 1.89488 1.93249 1.92571 1.92740 1.89345 1.89315 1.89057 2.11613 2.05340 2.11362 2.06944 2.09014 2.12359 2.10557 2.09046 2.08709 1.92390 1.90977 1.82789 1.95234 1.95280 1.89266 2.07732 2.09450 2.11122 2.04890 2.14203 2.09226 2.10790 2.06470 2.11050 1.94142 1.93428 1.94445 1.88635 1.86856 1.88608 1.93739 1.90587 1.93185 1.89381 1.90190 1.89206 1.94508 1.83647 1.94284 1.90388 1.92848 1.90424 -3.11464 0.02604 -1.09545 3.12659 1.06617 2.51045 -1.65194 0.56357 3.00351 0.91483 -1.30726 0.90943 -1.90546 -0.88767 2.58063 3.13742 0.32253 1.00561 -2.14559 -1.74679 0.40724 2.43309 -2.22011 1.89501 -0.16537 0.59374 -1.57432 2.64849 -1.07810 1.02462 3.12592 1.06944 -3.11102 -1.00972 -3.11459 -1.01187 1.08943 -1.01703 -3.11348 1.08014 3.12634 1.02989 -1.05967 1.02633 -1.07012 3.12350 -3.12959 0.00040 0.02195 -3.13125 3.13855 0.01537 -0.01263 -3.13582 -0.01049 -3.14050 3.12581 -0.00420 3.13116 -0.00955 -0.00503 3.13744 -2.08730 0.01175 2.11250 1.04883 -3.13530 -1.03455 1.11322 -3.08279 -1.00117 -1.01583 1.07135 -3.13022 3.13973 -1.05627 1.02535 -0.00774 -3.13547 3.11526 -0.01246 -3.12185 0.00551 0.01882 -3.13701 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00020 -0.00032 -0.00006 0.00060 -0.00004 0.00010 0.00059 0.00011 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00042 -0.00056 0.00078 0.00048 -0.00119 0.00011 -0.00031 0.00031 -0.00151 -0.00143 -0.00108 -0.00002 -0.00029 0.00047 0.00002 -0.00004 -0.00011 0.00005 0.00012 -0.00010 0.00002 -0.00005 -0.00005 -0.00001 -0.00006 0.00007 -0.00006 -0.00000 0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00006 0.00009 -0.00006 -0.00016 0.00007 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00021 0.00026 -0.00019 -0.00018 -0.00018 -0.00159 -0.00101 -0.00066 -0.00202 -0.00180 -0.00130 -0.00073 0.01397 -0.00100 0.01369 -0.00077 0.01393 -0.00143 -0.00112 0.00162 0.00173 0.00167 0.00079 0.00097 0.00099 -0.01401 -0.01383 -0.01381 0.00038 0.00052 0.00047 0.00001 0.00015 0.00010 -0.00015 -0.00001 -0.00006 0.00029 0.00041 0.00033 0.00051 0.00063 0.00055 0.00063 0.00075 0.00067 0.00027 0.00032 -0.00005 -0.00001 -0.00024 -0.00025 0.00008 0.00007 0.00002 -0.00002 -0.00001 -0.00005 0.00003 -0.00002 0.00006 0.00001 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 0.00021 0.00019 0.00016 0.00017 0.00015 0.00012 0.00007 0.00005 0.00002 -0.00007 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 0.00005 0.00002 -0.00002 -0.00002 0.00020 -0.00032 -0.00006 0.00060 -0.00004 0.00010 0.00059 0.00011 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00042 -0.00056 0.00078 0.00048 -0.00119 0.00011 -0.00031 0.00031 -0.00154 -0.00146 -0.00111 -0.00002 -0.00029 0.00047 0.00002 -0.00004 -0.00011 0.00005 0.00012 -0.00010 0.00002 -0.00005 -0.00005 -0.00001 -0.00006 0.00007 -0.00006 -0.00000 0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00004 -0.00006 0.00009 -0.00006 -0.00016 0.00007 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00001 -0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00021 0.00026 -0.00019 -0.00018 -0.00018 -0.00159 -0.00101 -0.00066 -0.00202 -0.00180 -0.00130 -0.00073 0.01396 -0.00100 0.01369 -0.00076 0.01393 -0.00143 -0.00112 0.00162 0.00173 0.00167 0.00079 0.00097 0.00099 -0.01401 -0.01383 -0.01381 0.00038 0.00052 0.00047 0.00001 0.00015 0.00010 -0.00015 -0.00001 -0.00006 0.00029 0.00041 0.00033 0.00051 0.00063 0.00055 0.00063 0.00075 0.00067 0.00027 0.00032 -0.00005 -0.00001 -0.00024 -0.00025 0.00008 0.00007 0.00002 -0.00002 -0.00001 -0.00005 0.00003 -0.00002 0.00006 0.00001 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 0.00021 0.00019 0.00016 0.00017 0.00015 0.00012 0.00007 0.00005 0.00002 -0.00007 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 0.00005 0.00002 3.37985 3.44416 3.08763 3.02823 2.82645 3.09083 2.65169 2.77655 2.80330 1.91353 2.88601 2.88753 2.06580 2.06975 2.06315 2.06519 2.06483 2.06699 2.06827 2.62627 2.61702 2.63817 2.67135 2.84575 2.04819 2.85879 2.06365 2.05902 2.63190 2.04625 2.64512 2.04282 2.06968 2.06133 2.06950 2.06391 2.06718 2.06494 2.06068 2.06172 2.06080 1.80716 1.66574 1.98337 1.91888 2.02540 1.88658 1.96167 2.13700 2.09754 2.18229 2.02318 2.02971 1.91229 1.92575 1.86889 1.96096 1.89746 1.89590 1.92382 1.94057 1.92240 1.89536 1.88562 1.89484 1.93248 1.92565 1.92747 1.89340 1.89315 1.89063 2.11615 2.05342 2.11358 2.06944 2.09012 2.12361 2.10560 2.09050 2.08703 1.92400 1.90971 1.82774 1.95241 1.95279 1.89270 2.07733 2.09448 2.11122 2.04894 2.14200 2.09224 2.10791 2.06470 2.11048 1.94142 1.93428 1.94446 1.88635 1.86856 1.88607 1.93743 1.90582 1.93186 1.89380 1.90192 1.89206 1.94512 1.83648 1.94283 1.90385 1.92847 1.90424 -3.11444 0.02630 -1.09564 3.12641 1.06599 2.50886 -1.65295 0.56290 3.00149 0.91302 -1.30856 0.90870 -1.89149 -0.88867 2.59432 3.13666 0.33646 1.00418 -2.14670 -1.74518 0.40897 2.43476 -2.21933 1.89598 -0.16437 0.57973 -1.58814 2.63468 -1.07772 1.02514 3.12639 1.06946 -3.11087 -1.00962 -3.11474 -1.01188 1.08937 -1.01674 -3.11307 1.08047 3.12685 1.03052 -1.05913 1.02695 -1.06937 3.12417 -3.12931 0.00072 0.02189 -3.13126 3.13832 0.01512 -0.01256 -3.13575 -0.01047 -3.14053 3.12580 -0.00426 3.13119 -0.00957 -0.00497 3.13745 -2.08734 0.01172 2.11246 1.04876 -3.13536 -1.03463 1.11343 -3.08259 -1.00100 -1.01566 1.07150 -3.13009 3.13980 -1.05623 1.02536 -0.00782 -3.13552 3.11519 -0.01251 -3.12185 0.00548 0.01887 -3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.022441 0.002347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.820653e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1842.1819714759 41 41 41 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 -0.0456968369 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.983264 0.000000 5.971578 1.633798 0.000000 8.102437 1.602636 2.394161 0.000000 7.624214 1.495723 2.620816 2.628449 0.000000 6.601092 1.635280 2.676217 2.622274 2.602811 0.000000 6.367868 2.768513 3.288238 3.222936 4.011568 1.483130 0.000000 5.343063 3.847654 4.055509 4.625772 4.913035 2.459552 1.527249 0.000000 7.753741 3.714438 4.546210 3.695865 4.846706 2.472066 1.528043 2.538217 0.000000 4.568497 2.664436 1.403233 3.666071 3.530725 3.058154 3.388521 3.602063 4.864222 0.000000 2.742957 4.565490 3.710485 5.890948 4.971279 4.453970 4.749289 4.161493 6.254665 2.420327 0.000000 4.043878 3.250143 2.433837 4.603806 3.636056 3.439297 4.014150 3.872947 5.514919 1.389749 1.396055 0.000000 9.432323 2.663325 3.818054 1.469238 3.212399 3.335472 3.945644 5.435180 3.883400 5.069476 7.178692 5.886002 0.000000 4.096136 3.713025 2.385492 4.351828 4.805817 3.857371 3.646376 3.659781 5.060480 1.384855 2.816762 2.416100 5.775963 0.000000 1.788551 5.251833 4.183672 6.344360 5.956631 5.034101 4.924892 4.190701 6.398224 2.780794 1.413624 2.415553 7.699593 2.427734 0.000000 2.804507 4.897804 3.661879 5.685042 5.878048 4.779608 4.434637 3.957948 5.852274 2.393537 2.434940 2.778592 7.081033 1.392754 1.399729 0.000000 3.042710 5.557608 4.943944 7.026642 5.637881 5.365318 5.819418 5.083762 7.256481 3.794379 1.505905 2.510682 8.210188 4.322442 2.549823 3.826986 0.000000 10.413738 3.528524 4.528943 2.446331 3.576244 4.571391 5.369573 6.821412 5.390227 5.897611 8.017464 6.649762 1.512812 6.710185 8.643067 8.060245 8.981455 0.000000 1.822583 7.803022 6.669849 8.656082 8.693062 7.391234 6.834336 5.837971 8.095261 5.334139 4.168190 5.243547 10.005044 4.410803 2.836803 3.031232 4.798313 11.059828 0.000000 6.226216 2.766994 2.835549 2.912551 4.206831 2.084606 1.093169 2.144551 2.144147 2.990909 4.718010 3.947742 3.874836 2.983624 4.699946 3.931649 5.982556 5.244195 6.500189 0.000000 6.556144 2.269641 3.324357 3.484795 2.714821 1.012542 2.135034 2.589139 2.992793 3.489003 4.356976 3.467129 4.046034 4.400668 5.115384 5.131005 5.006450 5.174455 7.534410 2.943295 0.000000 5.779654 4.280692 4.759879 5.188794 5.100007 2.724508 2.165314 1.095261 2.800469 4.343019 4.560160 4.335269 5.814984 4.597758 4.786320 4.810412 5.197159 7.183337 6.453140 3.057483 2.465502 0.000000 4.323566 3.802674 3.657622 4.795774 4.790872 2.712961 2.174701 1.091778 3.489112 2.878018 3.101794 2.980642 5.817221 2.923490 3.117845 3.038160 4.081530 7.091628 4.966175 2.480899 2.782624 1.776006 0.000000 5.481286 4.736027 4.798760 5.288253 5.912316 3.411002 2.162599 1.092862 2.771552 4.289050 4.807760 4.689296 6.070544 4.007450 4.531522 4.137201 5.775927 7.511488 5.652995 2.494797 3.642952 1.770685 1.773765 0.000000 8.511974 3.556107 4.526593 3.121603 4.658185 2.718625 2.170358 3.486248 1.092660 5.140074 6.832069 5.919872 3.020521 5.416068 7.035788 6.393830 7.887495 4.516753 8.847567 2.479184 3.388993 3.799969 4.322350 3.771211 0.000000 7.871979 4.624139 5.218498 4.481113 5.855320 3.422354 2.166321 2.783931 1.093799 5.399283 6.719838 6.128381 4.709706 5.324020 6.644550 5.988013 7.778217 6.218994 7.983134 2.490174 3.948873 3.151042 3.778865 2.568990 1.774327 0.000000 8.121146 4.165639 5.202826 4.359842 5.043624 2.743509 2.168058 2.799055 1.094486 5.470422 6.581420 5.894341 4.356002 5.809901 6.857497 6.504412 7.396308 5.803461 8.604449 3.058483 2.906289 2.616000 3.804969 3.129488 1.774694 1.773964 0.000000 4.891803 3.072510 2.668437 4.574414 3.003341 3.416849 4.344185 4.350463 5.748540 2.145264 2.148871 1.083854 5.713903 3.392541 3.401091 3.862375 2.703233 6.336094 6.236097 4.445229 3.256921 4.615754 3.598189 5.298863 6.071682 6.507522 5.994782 0.000000 9.441383 2.704985 4.162992 2.101964 3.047087 2.973010 3.720681 5.133532 3.511866 5.276888 7.145327 5.896840 1.092047 6.083590 7.765929 7.295860 8.043736 2.170595 10.126904 3.956237 3.482144 5.315744 5.609081 5.838991 2.735367 4.461516 3.724295 5.625162 0.000000 9.808412 3.429047 4.391165 2.039607 4.219280 3.835604 4.056520 5.583163 3.704312 5.571014 7.750450 6.526397 1.089594 6.052836 8.106344 7.346817 8.875175 2.169044 10.202813 3.875453 4.637195 6.032483 6.084914 6.042436 2.692813 4.337006 4.295629 6.495148 1.769909 0.000000 4.963543 3.893004 2.595649 4.116648 5.151199 4.126900 3.715919 3.997549 4.942930 2.142465 3.899433 3.393965 5.512338 1.082826 3.413031 2.159658 5.404968 6.451956 4.959178 2.805772 4.853499 5.033296 3.502473 4.177701 5.164291 5.090332 5.836394 4.279878 5.965714 5.624370 0.000000 2.978730 5.765594 4.513663 6.372022 6.847924 5.585218 5.010806 4.478080 6.305292 3.364361 3.421760 3.859407 7.750966 2.129754 2.164020 1.081015 4.710104 8.769778 2.520939 4.409827 5.999491 5.383610 3.677553 4.398512 6.864272 6.261472 7.020407 4.943096 8.021470 7.891774 2.462480 0.000000 2.951483 6.066178 5.608618 7.541286 6.215411 5.581873 5.886427 4.913742 7.235272 4.433271 2.159173 3.235668 8.658983 4.832191 2.874030 4.191396 1.095230 9.548533 4.704084 6.175977 5.120039 4.872019 3.974008 5.522649 7.983146 7.686223 7.269857 3.461510 8.394470 9.271120 5.894076 4.965122 0.000000 4.130377 5.291372 4.897195 6.837667 5.094474 5.209337 5.922062 5.360273 7.308997 3.981924 2.150731 2.593775 7.920757 4.806822 3.447946 4.585653 1.090811 8.581329 5.868350 6.181801 4.738692 5.356603 4.460468 6.194541 7.861241 7.960745 7.363341 2.324191 7.689300 8.685546 5.865083 5.556538 1.769441 0.000000 2.946536 6.418950 5.630806 7.841134 6.465151 6.365737 6.794459 6.060588 8.260952 4.449183 2.161253 3.245763 9.080699 4.839573 2.871394 4.188612 1.095130 9.776109 4.715635 6.859121 6.060260 6.233909 5.018730 6.679828 8.873739 8.746360 8.450316 3.474233 8.984154 9.750988 5.906914 4.959409 1.761424 1.769190 0.000000 10.222360 3.358431 4.391670 2.741847 2.968707 4.556728 5.601555 6.948490 5.818977 5.734118 7.688078 6.299077 2.160074 6.720836 8.462782 8.031567 8.522838 1.092179 11.027287 5.562594 5.007566 7.238077 7.104622 7.754228 5.075204 6.743923 6.134923 5.833497 2.513596 3.076012 6.619647 8.835545 9.137965 8.018242 9.288220 0.000000 11.395027 4.456410 5.573936 3.387995 4.420835 5.299631 6.046336 7.516867 5.823005 6.920888 8.998569 7.640782 2.138600 7.720615 9.637825 9.060464 9.921195 1.093904 12.036731 6.011697 5.835924 7.793224 7.894301 8.175082 4.868699 6.627021 6.127039 7.289436 2.507212 2.500791 7.439990 9.754440 10.440313 9.485578 10.749697 1.774252 0.000000 10.554345 3.960246 4.600260 2.686756 4.162286 5.157528 5.824565 7.281561 5.933128 5.997767 8.247069 6.885835 2.156521 6.683146 8.768161 8.068361 9.306676 1.092722 11.087601 5.497660 5.867893 7.775988 7.479886 7.902283 5.048737 6.657150 6.495720 6.672056 3.075620 2.511548 6.302552 8.707610 9.944748 8.974477 10.026441 1.778441 1.773575 0.000000 2.442169 7.858757 6.564313 8.598601 8.772861 7.650809 7.128160 6.323756 8.419025 5.291294 4.424413 5.361819 9.997914 4.259610 3.067320 2.963658 5.207036 10.967995 1.090464 6.643417 7.901844 7.055087 5.441382 6.163974 9.070483 8.316536 9.033056 6.385022 10.233613 10.180134 4.686162 2.297342 5.322690 6.239033 5.030297 10.950800 11.976372 10.890597 0.000000 2.357177 8.831833 7.729584 9.723208 9.678596 8.360247 7.790511 6.695590 9.011831 6.375981 5.000650 6.178406 11.059675 5.495794 3.765967 4.110903 5.389809 12.127198 1.091013 7.512844 8.438698 7.219446 5.850549 6.460109 9.811011 8.860297 9.464962 7.123997 11.147556 11.257396 6.047007 3.599862 5.169613 6.480007 5.184914 12.078848 13.098866 12.171012 1.776907 0.000000 2.440513 7.541423 6.520881 8.298415 8.556544 6.974586 6.232938 5.195409 7.379435 5.253899 4.396274 5.327162 9.586251 4.235497 3.050523 2.956482 5.178306 10.737058 1.090526 5.906046 7.164985 5.843037 4.456921 4.849898 8.167579 7.160534 7.899983 6.346814 9.685511 9.693187 4.659803 2.315502 4.990033 6.207650 5.308879 10.793759 11.669478 10.791176 1.791935 1.777186 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7837,-.0432,.1022;-2.1743,-.6353,.1482;-1.018,-.9865,-.9514;-3.2532,-.1289,-.9233;-2.5812,-1.8054,.9863;-1.7122,.6472,1.0515;-1.2506,1.9492,.5116;.0982,2.3101,1.1303;-2.3065,3.0277,.7498;.3473,-.7823,-.6999;2.3353,-1.1627,.6272;.9794,-1.386,.3806;-4.6268,.1757,-.5003;1.0468,.0334,-1.5735;3.0528,-.3205,-.2527;2.4027,.2585,-1.3487;2.9954,-1.8108,1.8155;-5.5455,-.9786,-.8355;5.3094,1.1071,-1.2102;-1.1192,1.8209,-.566;-1.4684,.4476,2.0137;.0002,2.4176,2.2159;.8457,1.5419,.9226;.4551,3.261,.7269;-3.2549,2.7499,.2838;-1.9781,3.9813,.3264;-2.4749,3.1673,1.8222;.4133,-2.0281,1.0453;-4.6356,.4056,.5672;-4.8921,1.0786,-1.0495;.5353,.4991,-2.4066;2.936,.9018,-2.0346;3.4001,-1.0602,2.5028;2.2831,-2.4258,2.3672;3.8304,-2.4499,1.5097;-5.2658,-1.8758,-.279;-6.572,-.7105,-.5689;-5.5133,-1.1995,-1.9051;5.2142,.6552,-2.1981;6.3629,1.308,-1.0099;4.7523,2.0434,-1.1633; 0.6491236 0.1572191 0.1464324 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= 566 RedAO= T EigKep= 1.46D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.77D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02404017849 -1529.02404018 1 1.524458868816e+03 -7.283873670542e+03 2.388239715569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 2.45D+02 8.57D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 3.12D+01 1.31D+00. 123 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 3.57D-01 1.00D-01. 123 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 1.26D-03 3.30D-03. 123 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 2.54D-06 9.66D-05. 100 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 3.28D-09 3.25D-06. 33 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 4.41D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 5.43D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 9.60D-15 Solved reduced A of dimension 751 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.209 23.157 273.384 10.395 -33.448 280.605 357.536 22.970 276.651 14.389 -37.897 295.176 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69133.300S 2024-09-19T19:44:11.000 -88.85374 -77.19521 -19.16710 -19.15668 -19.09774 -14.32259 -10.24188 -10.22978 -10.21225 -10.21070 -10.19450 -10.19062 -10.18176 -10.17891 -10.17838 -10.16358 -10.15838 -10.15373 -10.15230 -7.93969 -6.67578 -5.90364 -5.89955 -5.89384 -4.83844 -4.83790 -4.83606 -1.09728 -1.04796 -0.98640 -0.91333 -0.87548 -0.80394 -0.78199 -0.77240 -0.76197 -0.73946 -0.69482 -0.68530 -0.67195 -0.64262 -0.61000 -0.60392 -0.59767 -0.57534 -0.54427 -0.52275 -0.49856 -0.48523 -0.47970 -0.47021 -0.45316 -0.45049 -0.44599 -0.43842 -0.43062 -0.42552 -0.41937 -0.41803 -0.40978 -0.40579 -0.40158 -0.39350 -0.38459 -0.38393 -0.37996 -0.37568 -0.36566 -0.36025 -0.35383 -0.34783 -0.34518 -0.33966 -0.33081 -0.31977 -0.31256 -0.30793 -0.28621 -0.26958 -0.25769 -0.21395 -0.02125 -0.01584 0.00123 0.00658 0.01331 0.02121 0.02234 0.02577 0.03600 0.03769 0.04101 0.04519 0.04782 0.05033 0.05490 0.05726 0.06120 0.06416 0.06655 0.07237 0.07497 0.07854 0.08069 0.08253 0.08735 0.08960 0.09280 0.09800 0.09938 0.10307 0.10452 0.10766 0.10976 0.11387 0.11521 0.12201 0.12469 0.12814 0.12984 0.13192 0.13587 0.13815 0.14400 0.14669 0.14767 0.14947 0.14970 0.15451 0.16022 0.16667 0.16894 0.17141 0.17358 0.17550 0.17987 0.18579 0.18935 0.18979 0.19501 0.19577 0.19791 0.20459 0.20514 0.20548 0.20936 0.21156 0.21747 0.21848 0.22214 0.22542 0.22864 0.23218 0.23623 0.23708 0.23929 0.24210 0.24346 0.24803 0.25240 0.25413 0.25918 0.26182 0.26833 0.27038 0.27284 0.27822 0.28175 0.28378 0.28991 0.29198 0.29537 0.29740 0.30176 0.30303 0.31252 0.31348 0.31685 0.32097 0.32236 0.33071 0.33205 0.33951 0.34215 0.34604 0.35098 0.35751 0.36305 0.36803 0.37045 0.37851 0.38008 0.38283 0.39332 0.39475 0.40155 0.40745 0.40975 0.41724 0.42019 0.43320 0.43689 0.44823 0.45111 0.45616 0.46606 0.48115 0.48819 0.49862 0.50472 0.51212 0.51885 0.52781 0.53219 0.53691 0.54248 0.55463 0.55888 0.56352 0.56631 0.57184 0.57990 0.58345 0.58934 0.59639 0.60482 0.61179 0.61457 0.61961 0.62335 0.63687 0.64184 0.64797 0.64842 0.65397 0.65718 0.66665 0.66980 0.67554 0.68250 0.68564 0.69316 0.70017 0.70278 0.71664 0.71816 0.72498 0.72718 0.73110 0.73443 0.74446 0.74597 0.74959 0.75214 0.75563 0.76439 0.77210 0.78021 0.78889 0.79212 0.79602 0.80169 0.80870 0.82458 0.83071 0.84851 0.85242 0.85523 0.87157 0.88464 0.89178 0.90282 0.91097 0.92598 0.93071 0.93652 0.93811 0.95078 0.95690 0.96948 0.98287 0.98949 1.00073 1.00661 1.01204 1.02182 1.03379 1.03743 1.04367 1.05765 1.06255 1.06537 1.07516 1.08892 1.10117 1.10630 1.11837 1.11862 1.12524 1.13716 1.13898 1.15710 1.16525 1.17908 1.18688 1.19594 1.19866 1.20928 1.22736 1.24138 1.24637 1.27005 1.29361 1.30035 1.32158 1.35873 1.36507 1.37012 1.38106 1.40191 1.41791 1.44395 1.44879 1.45115 1.46361 1.47032 1.47218 1.47862 1.48601 1.48917 1.50061 1.50740 1.52027 1.52684 1.54684 1.54942 1.55802 1.56576 1.57203 1.57599 1.58138 1.59360 1.59539 1.60467 1.61307 1.61514 1.61547 1.63185 1.63807 1.64073 1.64525 1.64969 1.66515 1.67239 1.67503 1.68135 1.69138 1.69916 1.70138 1.71214 1.72767 1.74716 1.75635 1.76942 1.77018 1.77727 1.78429 1.79100 1.79814 1.80335 1.81142 1.82115 1.82506 1.83879 1.84537 1.86568 1.88115 1.89843 1.90348 1.90571 1.91628 1.93269 1.94346 1.95560 1.96617 1.97415 1.98646 1.98940 1.99651 2.00988 2.02018 2.03351 2.04055 2.05993 2.06826 2.07497 2.08691 2.10362 2.11749 2.12230 2.13302 2.14767 2.16245 2.17123 2.17850 2.19071 2.19893 2.21261 2.23548 2.24827 2.25860 2.28743 2.29498 2.30356 2.32097 2.32745 2.36319 2.36618 2.37017 2.40172 2.42035 2.43095 2.46151 2.46838 2.47308 2.47609 2.48801 2.49136 2.50138 2.50535 2.51635 2.53430 2.53607 2.54789 2.55146 2.56459 2.57498 2.57997 2.58629 2.59068 2.59539 2.60092 2.60782 2.62525 2.63336 2.64098 2.64895 2.65728 2.68775 2.69728 2.70183 2.71439 2.73149 2.74031 2.74659 2.75311 2.77348 2.78316 2.78850 2.79571 2.79981 2.81521 2.82876 2.83609 2.85285 2.85635 2.86538 2.87611 2.88672 2.88992 2.90767 2.91968 2.92668 2.94007 2.94592 2.95465 2.97223 2.98374 2.99861 3.00386 3.01345 3.04986 3.06511 3.07390 3.08969 3.11741 3.12801 3.17243 3.17589 3.19706 3.20271 3.23814 3.25432 3.28430 3.29512 3.33025 3.37193 3.40152 3.43407 3.45808 3.56970 3.58700 3.58850 3.64764 3.70067 3.74644 3.75261 3.78790 3.79575 3.81350 3.81479 3.81958 3.82241 3.83133 3.85576 3.86113 3.89695 3.98618 4.00038 4.08303 4.11130 4.16798 4.18701 4.23800 4.31596 4.33918 4.43295 4.81181 4.84683 5.05701 5.06791 5.11270 5.13309 5.14433 5.17679 5.29537 5.46513 5.64345 7.32940 7.99810 14.01818 14.05053 14.15466 17.33305 17.53071 17.54737 23.57325 23.81518 23.86548 23.91555 23.91866 23.93135 23.98067 23.98200 23.99043 23.99971 24.04728 24.09789 24.18114 35.55929 49.92333 49.95971 49.96314 163.43882 189.17597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.556778 0.620956 -0.246576 -0.212510 -0.356620 -0.433723 0.130050 -0.776574 -0.485094 -0.200214 -0.038496 0.178923 -0.118415 -0.262503 0.144977 0.070750 -0.463753 -0.572027 -0.537337 0.186516 0.348443 0.161540 0.184539 0.166031 0.164155 0.157179 0.161044 0.182241 0.203179 0.197481 0.169586 0.181067 0.182859 0.166980 0.184990 0.158510 0.167813 0.166021 0.210423 0.207764 0.206603 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N C C C C C C C C C C C C C -0.556778 0.620956 -0.246576 -0.212510 -0.356620 -0.085280 0.316566 -0.264464 -0.002715 -0.200214 -0.038496 0.361164 0.282245 -0.092917 0.144977 0.251817 0.071075 -0.079683 0.087453 0.00000 8.05377578e-01 3.06852218e+00 -1.91745778e-01 3.64208784e+02 2.31565237e+01 2.73384404e+02 1.03949131e+01 -3.34476956e+01 2.80605338e+02 -11.3626 0.0017 0.0020 0.0022 2.3373 6.1622 18.8844 29.1682 35.6089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6697 28.9935 35.5558 49.1394 59.9621 60.5808 71.3695 92.8882 109.7839 129.6145 153.8763 170.1929 173.4969 192.7293 218.6033 224.7808 241.1245 249.5872 262.8407 268.4283 272.4504 292.7905 307.8980 326.5982 350.6170 383.0005 413.3393 424.0427 437.7782 449.6551 453.6261 482.8999 516.4527 517.4183 559.1912 579.9482 630.2711 703.0332 715.1478 719.6499 735.5824 818.4405 822.8299 829.1842 838.7878 895.6204 906.9842 936.8254 945.6817 957.2737 960.1549 978.8859 982.1660 999.7138 1016.4318 1031.4416 1046.2955 1055.3126 1069.2324 1109.1808 1144.7528 1152.3715 1153.9223 1167.2878 1184.2488 1192.2323 1204.2767 1272.5820 1313.3706 1316.5578 1318.4030 1327.6208 1361.7203 1369.6523 1391.6587 1400.4780 1408.8378 1412.7173 1413.1256 1427.7285 1436.6956 1453.8483 1465.6266 1466.2616 1469.2583 1470.9605 1474.3381 1477.5268 1479.8206 1484.2340 1489.6536 1506.5562 1508.7351 1610.4209 1631.0390 3018.4184 3021.5451 3025.4553 3033.4140 3043.1731 3054.5378 3065.1720 3065.2520 3086.5948 3094.9464 3101.4770 3101.8654 3103.2843 3112.2490 3113.6997 3129.2292 3132.7625 3134.7485 3184.4416 3196.6714 3216.5471 3580.3858 4.5405 3.5118 4.0548 2.7732 3.8418 3.2069 2.9732 3.5132 3.4452 4.6142 2.7312 1.2279 3.2594 2.9345 1.8385 2.6461 1.0531 1.0999 3.3368 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Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5679,-1.2292,-.2754;2.0308,.7441,.8771;.6847,1.5322,.3913;3.0347,1.5645,-.065;2.2851,.8403,2.3479;1.9895,-.804,.352;1.7526,-1.2233,-1.0507;.6141,-2.2404,-1.0953;3.0408,-1.7655,-1.6682;-.5548,.8896,.2507;-2.374,-.4227,1.1598;-1.1471,.2245,1.3176;4.4868,1.3895,.0741;-1.174,.951,-.9865;-3.0056,-.3757,-.104;-2.4035,.3199,-1.1589;-2.988,-1.1547,2.3239;5.076,2.5265,.8794;-5.0072,-.9682,-2.0249;1.4481,-.3314,-1.6048;1.844,-1.5102,1.063;.8829,-3.1348,-.5231;-.3043,-1.823,-.6777;.4207,-2.5441,-2.1271;3.8317,-1.0123,-1.6364;2.8727,-2.048,-2.7114;3.3828,-2.6507,-1.1229;-.648,.198,2.2793;4.6936,.4187,.5296;4.8637,1.3778,-.9481;-.6939,1.4694,-1.8071;-2.8736,.3704,-2.131;-3.1199,-2.2183,2.0987;-2.3575,-1.072,3.2102;-3.9765,-.7537,2.5717;4.6875,2.5258,1.9002;6.1631,2.412,.9216;4.8483,3.4883,.4133;-5.1509,.0899,-2.2463;-5.9532,-1.4934,-2.1642;-4.2583,-1.3992,-2.6902; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenamiphos CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 585 A 566 A 566 888 585 81 81 1842.1819714759 41 41 41 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 -0.0456968369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.983264 0.000000 5.971578 1.633798 0.000000 8.102437 1.602636 2.394161 0.000000 7.624214 1.495723 2.620816 2.628449 0.000000 6.601092 1.635280 2.676217 2.622274 2.602811 0.000000 6.367868 2.768513 3.288238 3.222936 4.011568 1.483130 0.000000 5.343063 3.847654 4.055509 4.625772 4.913035 2.459552 1.527249 0.000000 7.753741 3.714438 4.546210 3.695865 4.846706 2.472066 1.528043 2.538217 0.000000 4.568497 2.664436 1.403233 3.666071 3.530725 3.058154 3.388521 3.602063 4.864222 0.000000 2.742957 4.565490 3.710485 5.890948 4.971279 4.453970 4.749289 4.161493 6.254665 2.420327 0.000000 4.043878 3.250143 2.433837 4.603806 3.636056 3.439297 4.014150 3.872947 5.514919 1.389749 1.396055 0.000000 9.432323 2.663325 3.818054 1.469238 3.212399 3.335472 3.945644 5.435180 3.883400 5.069476 7.178692 5.886002 0.000000 4.096136 3.713025 2.385492 4.351828 4.805817 3.857371 3.646376 3.659781 5.060480 1.384855 2.816762 2.416100 5.775963 0.000000 1.788551 5.251833 4.183672 6.344360 5.956631 5.034101 4.924892 4.190701 6.398224 2.780794 1.413624 2.415553 7.699593 2.427734 0.000000 2.804507 4.897804 3.661879 5.685042 5.878048 4.779608 4.434637 3.957948 5.852274 2.393537 2.434940 2.778592 7.081033 1.392754 1.399729 0.000000 3.042710 5.557608 4.943944 7.026642 5.637881 5.365318 5.819418 5.083762 7.256481 3.794379 1.505905 2.510682 8.210188 4.322442 2.549823 3.826986 0.000000 10.413738 3.528524 4.528943 2.446331 3.576244 4.571391 5.369573 6.821412 5.390227 5.897611 8.017464 6.649762 1.512812 6.710185 8.643067 8.060245 8.981455 0.000000 1.822583 7.803022 6.669849 8.656082 8.693062 7.391234 6.834336 5.837971 8.095261 5.334139 4.168190 5.243547 10.005044 4.410803 2.836803 3.031232 4.798313 11.059828 0.000000 6.226216 2.766994 2.835549 2.912551 4.206831 2.084606 1.093169 2.144551 2.144147 2.990909 4.718010 3.947742 3.874836 2.983624 4.699946 3.931649 5.982556 5.244195 6.500189 0.000000 6.556144 2.269641 3.324357 3.484795 2.714821 1.012542 2.135034 2.589139 2.992793 3.489003 4.356976 3.467129 4.046034 4.400668 5.115384 5.131005 5.006450 5.174455 7.534410 2.943295 0.000000 5.779654 4.280692 4.759879 5.188794 5.100007 2.724508 2.165314 1.095261 2.800469 4.343019 4.560160 4.335269 5.814984 4.597758 4.786320 4.810412 5.197159 7.183337 6.453140 3.057483 2.465502 0.000000 4.323566 3.802674 3.657622 4.795774 4.790872 2.712961 2.174701 1.091778 3.489112 2.878018 3.101794 2.980642 5.817221 2.923490 3.117845 3.038160 4.081530 7.091628 4.966175 2.480899 2.782624 1.776006 0.000000 5.481286 4.736027 4.798760 5.288253 5.912316 3.411002 2.162599 1.092862 2.771552 4.289050 4.807760 4.689296 6.070544 4.007450 4.531522 4.137201 5.775927 7.511488 5.652995 2.494797 3.642952 1.770685 1.773765 0.000000 8.511974 3.556107 4.526593 3.121603 4.658185 2.718625 2.170358 3.486248 1.092660 5.140074 6.832069 5.919872 3.020521 5.416068 7.035788 6.393830 7.887495 4.516753 8.847567 2.479184 3.388993 3.799969 4.322350 3.771211 0.000000 7.871979 4.624139 5.218498 4.481113 5.855320 3.422354 2.166321 2.783931 1.093799 5.399283 6.719838 6.128381 4.709706 5.324020 6.644550 5.988013 7.778217 6.218994 7.983134 2.490174 3.948873 3.151042 3.778865 2.568990 1.774327 0.000000 8.121146 4.165639 5.202826 4.359842 5.043624 2.743509 2.168058 2.799055 1.094486 5.470422 6.581420 5.894341 4.356002 5.809901 6.857497 6.504412 7.396308 5.803461 8.604449 3.058483 2.906289 2.616000 3.804969 3.129488 1.774694 1.773964 0.000000 4.891803 3.072510 2.668437 4.574414 3.003341 3.416849 4.344185 4.350463 5.748540 2.145264 2.148871 1.083854 5.713903 3.392541 3.401091 3.862375 2.703233 6.336094 6.236097 4.445229 3.256921 4.615754 3.598189 5.298863 6.071682 6.507522 5.994782 0.000000 9.441383 2.704985 4.162992 2.101964 3.047087 2.973010 3.720681 5.133532 3.511866 5.276888 7.145327 5.896840 1.092047 6.083590 7.765929 7.295860 8.043736 2.170595 10.126904 3.956237 3.482144 5.315744 5.609081 5.838991 2.735367 4.461516 3.724295 5.625162 0.000000 9.808412 3.429047 4.391165 2.039607 4.219280 3.835604 4.056520 5.583163 3.704312 5.571014 7.750450 6.526397 1.089594 6.052836 8.106344 7.346817 8.875175 2.169044 10.202813 3.875453 4.637195 6.032483 6.084914 6.042436 2.692813 4.337006 4.295629 6.495148 1.769909 0.000000 4.963543 3.893004 2.595649 4.116648 5.151199 4.126900 3.715919 3.997549 4.942930 2.142465 3.899433 3.393965 5.512338 1.082826 3.413031 2.159658 5.404968 6.451956 4.959178 2.805772 4.853499 5.033296 3.502473 4.177701 5.164291 5.090332 5.836394 4.279878 5.965714 5.624370 0.000000 2.978730 5.765594 4.513663 6.372022 6.847924 5.585218 5.010806 4.478080 6.305292 3.364361 3.421760 3.859407 7.750966 2.129754 2.164020 1.081015 4.710104 8.769778 2.520939 4.409827 5.999491 5.383610 3.677553 4.398512 6.864272 6.261472 7.020407 4.943096 8.021470 7.891774 2.462480 0.000000 2.951483 6.066178 5.608618 7.541286 6.215411 5.581873 5.886427 4.913742 7.235272 4.433271 2.159173 3.235668 8.658983 4.832191 2.874030 4.191396 1.095230 9.548533 4.704084 6.175977 5.120039 4.872019 3.974008 5.522649 7.983146 7.686223 7.269857 3.461510 8.394470 9.271120 5.894076 4.965122 0.000000 4.130377 5.291372 4.897195 6.837667 5.094474 5.209337 5.922062 5.360273 7.308997 3.981924 2.150731 2.593775 7.920757 4.806822 3.447946 4.585653 1.090811 8.581329 5.868350 6.181801 4.738692 5.356603 4.460468 6.194541 7.861241 7.960745 7.363341 2.324191 7.689300 8.685546 5.865083 5.556538 1.769441 0.000000 2.946536 6.418950 5.630806 7.841134 6.465151 6.365737 6.794459 6.060588 8.260952 4.449183 2.161253 3.245763 9.080699 4.839573 2.871394 4.188612 1.095130 9.776109 4.715635 6.859121 6.060260 6.233909 5.018730 6.679828 8.873739 8.746360 8.450316 3.474233 8.984154 9.750988 5.906914 4.959409 1.761424 1.769190 0.000000 10.222360 3.358431 4.391670 2.741847 2.968707 4.556728 5.601555 6.948490 5.818977 5.734118 7.688078 6.299077 2.160074 6.720836 8.462782 8.031567 8.522838 1.092179 11.027287 5.562594 5.007566 7.238077 7.104622 7.754228 5.075204 6.743923 6.134923 5.833497 2.513596 3.076012 6.619647 8.835545 9.137965 8.018242 9.288220 0.000000 11.395027 4.456410 5.573936 3.387995 4.420835 5.299631 6.046336 7.516867 5.823005 6.920888 8.998569 7.640782 2.138600 7.720615 9.637825 9.060464 9.921195 1.093904 12.036731 6.011697 5.835924 7.793224 7.894301 8.175082 4.868699 6.627021 6.127039 7.289436 2.507212 2.500791 7.439990 9.754440 10.440313 9.485578 10.749697 1.774252 0.000000 10.554345 3.960246 4.600260 2.686756 4.162286 5.157528 5.824565 7.281561 5.933128 5.997767 8.247069 6.885835 2.156521 6.683146 8.768161 8.068361 9.306676 1.092722 11.087601 5.497660 5.867893 7.775988 7.479886 7.902283 5.048737 6.657150 6.495720 6.672056 3.075620 2.511548 6.302552 8.707610 9.944748 8.974477 10.026441 1.778441 1.773575 0.000000 2.442169 7.858757 6.564313 8.598601 8.772861 7.650809 7.128160 6.323756 8.419025 5.291294 4.424413 5.361819 9.997914 4.259610 3.067320 2.963658 5.207036 10.967995 1.090464 6.643417 7.901844 7.055087 5.441382 6.163974 9.070483 8.316536 9.033056 6.385022 10.233613 10.180134 4.686162 2.297342 5.322690 6.239033 5.030297 10.950800 11.976372 10.890597 0.000000 2.357177 8.831833 7.729584 9.723208 9.678596 8.360247 7.790511 6.695590 9.011831 6.375981 5.000650 6.178406 11.059675 5.495794 3.765967 4.110903 5.389809 12.127198 1.091013 7.512844 8.438698 7.219446 5.850549 6.460109 9.811011 8.860297 9.464962 7.123997 11.147556 11.257396 6.047007 3.599862 5.169613 6.480007 5.184914 12.078848 13.098866 12.171012 1.776907 0.000000 2.440513 7.541423 6.520881 8.298415 8.556544 6.974586 6.232938 5.195409 7.379435 5.253899 4.396274 5.327162 9.586251 4.235497 3.050523 2.956482 5.178306 10.737058 1.090526 5.906046 7.164985 5.843037 4.456921 4.849898 8.167579 7.160534 7.899983 6.346814 9.685511 9.693187 4.659803 2.315502 4.990033 6.207650 5.308879 10.793759 11.669478 10.791176 1.791935 1.777186 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7837,-.0432,.1022;-2.1743,-.6353,.1482;-1.018,-.9865,-.9514;-3.2532,-.1289,-.9233;-2.5812,-1.8054,.9863;-1.7122,.6472,1.0515;-1.2506,1.9492,.5116;.0982,2.3101,1.1303;-2.3065,3.0277,.7498;.3473,-.7823,-.6999;2.3353,-1.1627,.6272;.9794,-1.386,.3806;-4.6268,.1757,-.5003;1.0468,.0334,-1.5735;3.0528,-.3205,-.2527;2.4027,.2585,-1.3487;2.9954,-1.8108,1.8155;-5.5455,-.9786,-.8355;5.3094,1.1071,-1.2102;-1.1192,1.8209,-.566;-1.4684,.4476,2.0137;.0002,2.4176,2.2159;.8457,1.5419,.9226;.4551,3.261,.7269;-3.2549,2.7499,.2838;-1.9781,3.9813,.3264;-2.4749,3.1673,1.8222;.4133,-2.0281,1.0453;-4.6356,.4056,.5672;-4.8921,1.0786,-1.0495;.5353,.4991,-2.4066;2.936,.9018,-2.0346;3.4001,-1.0602,2.5028;2.2831,-2.4258,2.3672;3.8304,-2.4499,1.5097;-5.2658,-1.8758,-.279;-6.572,-.7105,-.5689;-5.5133,-1.1995,-1.9051;5.2142,.6552,-2.1981;6.3629,1.308,-1.0099;4.7523,2.0434,-1.1633; 0.6491236 0.1572191 0.1464324 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= 566 RedAO= T EigKep= 1.46D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.77D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02404017864 -1529.02404018 1 1.524458867887e+03 -7.283873671643e+03 2.388239717598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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. PT731.900S 2024-09-19T19:45:58.000 -88.85374 -77.19521 -19.16710 -19.15668 -19.09774 -14.32258 -10.24188 -10.22978 -10.21225 -10.21070 -10.19450 -10.19062 -10.18176 -10.17891 -10.17838 -10.16358 -10.15838 -10.15373 -10.15230 -7.93969 -6.67578 -5.90364 -5.89955 -5.89384 -4.83844 -4.83790 -4.83606 -1.09728 -1.04796 -0.98640 -0.91333 -0.87548 -0.80394 -0.78199 -0.77240 -0.76197 -0.73946 -0.69482 -0.68530 -0.67195 -0.64262 -0.61000 -0.60392 -0.59767 -0.57534 -0.54427 -0.52275 -0.49856 -0.48523 -0.47970 -0.47021 -0.45316 -0.45049 -0.44599 -0.43842 -0.43062 -0.42552 -0.41937 -0.41803 -0.40978 -0.40579 -0.40158 -0.39350 -0.38459 -0.38393 -0.37996 -0.37568 -0.36566 -0.36025 -0.35383 -0.34783 -0.34518 -0.33966 -0.33081 -0.31977 -0.31256 -0.30793 -0.28621 -0.26958 -0.25769 -0.21395 -0.02125 -0.01584 0.00123 0.00658 0.01331 0.02121 0.02234 0.02577 0.03600 0.03769 0.04101 0.04519 0.04782 0.05033 0.05490 0.05726 0.06120 0.06416 0.06655 0.07237 0.07497 0.07854 0.08069 0.08253 0.08735 0.08960 0.09280 0.09800 0.09938 0.10307 0.10452 0.10766 0.10976 0.11387 0.11521 0.12201 0.12469 0.12814 0.12984 0.13192 0.13587 0.13815 0.14400 0.14669 0.14767 0.14947 0.14970 0.15451 0.16022 0.16667 0.16894 0.17141 0.17358 0.17550 0.17987 0.18579 0.18935 0.18979 0.19501 0.19577 0.19791 0.20459 0.20514 0.20548 0.20936 0.21156 0.21747 0.21848 0.22214 0.22542 0.22864 0.23218 0.23623 0.23708 0.23929 0.24210 0.24346 0.24803 0.25240 0.25413 0.25918 0.26182 0.26833 0.27038 0.27284 0.27822 0.28175 0.28378 0.28991 0.29198 0.29537 0.29740 0.30176 0.30303 0.31252 0.31348 0.31685 0.32097 0.32236 0.33071 0.33205 0.33951 0.34215 0.34604 0.35098 0.35751 0.36305 0.36803 0.37045 0.37851 0.38008 0.38283 0.39332 0.39475 0.40155 0.40745 0.40975 0.41724 0.42019 0.43320 0.43689 0.44823 0.45111 0.45616 0.46606 0.48115 0.48819 0.49862 0.50472 0.51212 0.51885 0.52781 0.53219 0.53691 0.54248 0.55463 0.55888 0.56352 0.56631 0.57184 0.57990 0.58345 0.58934 0.59639 0.60482 0.61179 0.61457 0.61961 0.62335 0.63687 0.64184 0.64797 0.64842 0.65397 0.65718 0.66665 0.66980 0.67554 0.68250 0.68564 0.69316 0.70017 0.70278 0.71664 0.71816 0.72498 0.72718 0.73110 0.73443 0.74446 0.74597 0.74959 0.75214 0.75563 0.76439 0.77210 0.78021 0.78889 0.79212 0.79602 0.80169 0.80870 0.82458 0.83071 0.84851 0.85242 0.85523 0.87157 0.88464 0.89178 0.90282 0.91097 0.92598 0.93071 0.93652 0.93811 0.95078 0.95690 0.96948 0.98287 0.98949 1.00073 1.00661 1.01204 1.02182 1.03379 1.03743 1.04367 1.05765 1.06255 1.06537 1.07516 1.08892 1.10117 1.10630 1.11837 1.11862 1.12524 1.13716 1.13898 1.15710 1.16525 1.17908 1.18688 1.19594 1.19866 1.20928 1.22736 1.24138 1.24637 1.27005 1.29361 1.30035 1.32158 1.35873 1.36507 1.37012 1.38106 1.40191 1.41791 1.44395 1.44879 1.45115 1.46361 1.47032 1.47218 1.47862 1.48601 1.48917 1.50061 1.50740 1.52027 1.52684 1.54684 1.54942 1.55802 1.56576 1.57203 1.57599 1.58138 1.59360 1.59539 1.60467 1.61307 1.61514 1.61547 1.63185 1.63807 1.64073 1.64525 1.64969 1.66515 1.67239 1.67503 1.68135 1.69138 1.69916 1.70138 1.71214 1.72767 1.74716 1.75635 1.76942 1.77018 1.77727 1.78429 1.79100 1.79814 1.80335 1.81142 1.82115 1.82506 1.83879 1.84537 1.86568 1.88115 1.89843 1.90348 1.90571 1.91628 1.93269 1.94346 1.95560 1.96617 1.97415 1.98646 1.98940 1.99651 2.00988 2.02018 2.03351 2.04055 2.05993 2.06826 2.07497 2.08691 2.10362 2.11749 2.12230 2.13302 2.14767 2.16245 2.17123 2.17850 2.19071 2.19893 2.21261 2.23548 2.24827 2.25860 2.28743 2.29498 2.30356 2.32097 2.32745 2.36319 2.36618 2.37017 2.40172 2.42035 2.43095 2.46151 2.46838 2.47308 2.47609 2.48801 2.49136 2.50138 2.50535 2.51635 2.53430 2.53607 2.54789 2.55146 2.56459 2.57498 2.57997 2.58629 2.59068 2.59539 2.60092 2.60782 2.62525 2.63336 2.64098 2.64895 2.65728 2.68775 2.69728 2.70183 2.71439 2.73149 2.74031 2.74659 2.75311 2.77348 2.78316 2.78850 2.79571 2.79981 2.81521 2.82876 2.83609 2.85285 2.85635 2.86538 2.87611 2.88672 2.88992 2.90767 2.91968 2.92668 2.94007 2.94592 2.95465 2.97223 2.98374 2.99861 3.00386 3.01345 3.04986 3.06511 3.07390 3.08969 3.11741 3.12801 3.17243 3.17589 3.19706 3.20271 3.23814 3.25432 3.28430 3.29512 3.33025 3.37193 3.40152 3.43407 3.45808 3.56970 3.58700 3.58850 3.64764 3.70067 3.74644 3.75261 3.78790 3.79575 3.81350 3.81479 3.81958 3.82241 3.83133 3.85576 3.86113 3.89695 3.98618 4.00038 4.08303 4.11130 4.16798 4.18701 4.23800 4.31596 4.33918 4.43295 4.81181 4.84683 5.05701 5.06791 5.11270 5.13309 5.14433 5.17679 5.29537 5.46513 5.64345 7.32940 7.99810 14.01818 14.05053 14.15466 17.33305 17.53071 17.54737 23.57325 23.81518 23.86548 23.91555 23.91866 23.93135 23.98067 23.98200 23.99043 23.99971 24.04728 24.09789 24.18114 35.55929 49.92333 49.95971 49.96314 163.43882 189.17597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.556778 0.620956 -0.246576 -0.212510 -0.356620 -0.433723 0.130050 -0.776574 -0.485094 -0.200215 -0.038496 0.178923 -0.118415 -0.262503 0.144978 0.070750 -0.463753 -0.572027 -0.537337 0.186516 0.348443 0.161540 0.184539 0.166031 0.164155 0.157179 0.161044 0.182241 0.203179 0.197481 0.169586 0.181066 0.182859 0.166980 0.184990 0.158510 0.167813 0.166021 0.210423 0.207764 0.206603 -0.00000 2.0471 7.7994 -0.4874 8.0783 -114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471 10.7736 -9.2066 -1.5670 -8.2334 -3.9756 -2.4471 -74.4803 29.2807 2.8208 18.0293 77.7925 -59.6559 10.5116 12.8343 -5.3004 -31.1972 -7026.8567 -1608.4051 -870.0187 149.2212 -119.1506 -31.1131 -5.9618 -20.1909 -9.3949 -1634.5261 -1459.1539 -422.7649 -44.6616 33.2301 -11.4889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Fenamiphos CONF181 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0240402 RMSD=5.082e-09 Dipole=-0.1355119,-1.7734682,-2.6339473 Quadrupole=10.3882161,-6.8490573,-3.5391588,-1.8816267,-1.0566842,-4.1676633 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.5679359633 -1.2292413226 -0.2753993563 0 2.030817817 0.7441122902 0.8771224299 0 0.684650754 1.5322081852 0.3912877398 0 3.034706924 1.5645091841 -0.065002335 0 2.2850885538 0.8402519353 2.3479352521 0 1.9894976686 -0.8040215119 0.3520351872 0 1.7525513432 -1.2232725474 -1.0507334408 0 0.6141266223 -2.2403747263 -1.095252415 0 3.0408084115 -1.7655235843 -1.6682052396 0 -0.5548470158 0.8895993903 0.2507108131 0 -2.373978397 -0.4227369973 1.1598413146 0 -1.1471431433 0.2245292072 1.3176082272 0 4.4868318838 1.3894835994 0.0741332292 0 -1.17395283 0.9510114269 -0.986528076 0 -3.0055767149 -0.3756851955 -0.10396338 0 -2.4035064096 0.3199371209 -1.1588862562 0 -2.9879985571 -1.1546616071 2.3238929758 0 5.0760424369 2.5265504607 0.87943524 0 -5.0071897205 -0.9681781639 -2.0248878206 0 1.4480827956 -0.3314494418 -1.6047804036 0 1.843997843 -1.5101794807 1.062958642 0 0.8829233641 -3.1348039735 -0.5231158958 0 -0.3042764451 -1.8229946723 -0.6777482159 0 0.4207398411 -2.5440861669 -2.127099482 0 3.8317322959 -1.0123100467 -1.6363578008 0 2.8727194153 -2.0480439431 -2.7114330599 0 3.3828046906 -2.6507000446 -1.1228596488 0 -0.6479846693 0.198045604 2.2793150406 0 4.6935852281 0.4187434634 0.5296360483 0 4.8636949624 1.3778071615 -0.9481451284 0 -0.6939421747 1.4694257082 -1.8071057364 0 -2.8736168013 0.3703788362 -2.1310201146 0 -3.1199326974 -2.2183340186 2.0986756612 0 -2.3575029661 -1.0719562191 3.210179152 0 -3.9764927603 -0.7537036804 2.5717281054 0 4.6874989178 2.5258217631 1.9001640658 0 6.1631115699 2.411973054 0.9216068674 0 4.8482717356 3.4882679447 0.4133216997 0 -5.1508544941 0.0898672937 -2.2462744963 0 -5.9532504468 -1.4934247708 -2.1641537045 0 -4.258325838 -1.3992052222 -2.690219261 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5679,-1.2292,-.2754;2.0308,.7441,.8771;.6847,1.5322,.3913;3.0347,1.5645,-.065;2.2851,.8403,2.3479;1.9895,-.804,.352;1.7526,-1.2233,-1.0507;.6141,-2.2404,-1.0953;3.0408,-1.7655,-1.6682;-.5548,.8896,.2507;-2.374,-.4227,1.1598;-1.1471,.2245,1.3176;4.4868,1.3895,.0741;-1.174,.951,-.9865;-3.0056,-.3757,-.104;-2.4035,.3199,-1.1589;-2.988,-1.1547,2.3239;5.076,2.5265,.8794;-5.0072,-.9682,-2.0249;1.4481,-.3314,-1.6048;1.844,-1.5102,1.063;.8829,-3.1348,-.5231;-.3043,-1.823,-.6777;.4207,-2.5441,-2.1271;3.8317,-1.0123,-1.6364;2.8727,-2.048,-2.7114;3.3828,-2.6507,-1.1229;-.648,.198,2.2793;4.6936,.4187,.5296;4.8637,1.3778,-.9481;-.6939,1.4694,-1.8071;-2.8736,.3704,-2.131;-3.1199,-2.2183,2.0987;-2.3575,-1.072,3.2102;-3.9765,-.7537,2.5717;4.6875,2.5258,1.9002;6.1631,2.412,.9216;4.8483,3.4883,.4133;-5.1509,.0899,-2.2463;-5.9532,-1.4934,-2.1642;-4.2583,-1.3992,-2.6902; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Fenamiphos CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 585 A 566 A 566 888 585 81 81 1842.1819714759 41 41 41 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 -0.0456968369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.983264 0.000000 5.971578 1.633798 0.000000 8.102437 1.602636 2.394161 0.000000 7.624214 1.495723 2.620816 2.628449 0.000000 6.601092 1.635280 2.676217 2.622274 2.602811 0.000000 6.367868 2.768513 3.288238 3.222936 4.011568 1.483130 0.000000 5.343063 3.847654 4.055509 4.625772 4.913035 2.459552 1.527249 0.000000 7.753741 3.714438 4.546210 3.695865 4.846706 2.472066 1.528043 2.538217 0.000000 4.568497 2.664436 1.403233 3.666071 3.530725 3.058154 3.388521 3.602063 4.864222 0.000000 2.742957 4.565490 3.710485 5.890948 4.971279 4.453970 4.749289 4.161493 6.254665 2.420327 0.000000 4.043878 3.250143 2.433837 4.603806 3.636056 3.439297 4.014150 3.872947 5.514919 1.389749 1.396055 0.000000 9.432323 2.663325 3.818054 1.469238 3.212399 3.335472 3.945644 5.435180 3.883400 5.069476 7.178692 5.886002 0.000000 4.096136 3.713025 2.385492 4.351828 4.805817 3.857371 3.646376 3.659781 5.060480 1.384855 2.816762 2.416100 5.775963 0.000000 1.788551 5.251833 4.183672 6.344360 5.956631 5.034101 4.924892 4.190701 6.398224 2.780794 1.413624 2.415553 7.699593 2.427734 0.000000 2.804507 4.897804 3.661879 5.685042 5.878048 4.779608 4.434637 3.957948 5.852274 2.393537 2.434940 2.778592 7.081033 1.392754 1.399729 0.000000 3.042710 5.557608 4.943944 7.026642 5.637881 5.365318 5.819418 5.083762 7.256481 3.794379 1.505905 2.510682 8.210188 4.322442 2.549823 3.826986 0.000000 10.413738 3.528524 4.528943 2.446331 3.576244 4.571391 5.369573 6.821412 5.390227 5.897611 8.017464 6.649762 1.512812 6.710185 8.643067 8.060245 8.981455 0.000000 1.822583 7.803022 6.669849 8.656082 8.693062 7.391234 6.834336 5.837971 8.095261 5.334139 4.168190 5.243547 10.005044 4.410803 2.836803 3.031232 4.798313 11.059828 0.000000 6.226216 2.766994 2.835549 2.912551 4.206831 2.084606 1.093169 2.144551 2.144147 2.990909 4.718010 3.947742 3.874836 2.983624 4.699946 3.931649 5.982556 5.244195 6.500189 0.000000 6.556144 2.269641 3.324357 3.484795 2.714821 1.012542 2.135034 2.589139 2.992793 3.489003 4.356976 3.467129 4.046034 4.400668 5.115384 5.131005 5.006450 5.174455 7.534410 2.943295 0.000000 5.779654 4.280692 4.759879 5.188794 5.100007 2.724508 2.165314 1.095261 2.800469 4.343019 4.560160 4.335269 5.814984 4.597758 4.786320 4.810412 5.197159 7.183337 6.453140 3.057483 2.465502 0.000000 4.323566 3.802674 3.657622 4.795774 4.790872 2.712961 2.174701 1.091778 3.489112 2.878018 3.101794 2.980642 5.817221 2.923490 3.117845 3.038160 4.081530 7.091628 4.966175 2.480899 2.782624 1.776006 0.000000 5.481286 4.736027 4.798760 5.288253 5.912316 3.411002 2.162599 1.092862 2.771552 4.289050 4.807760 4.689296 6.070544 4.007450 4.531522 4.137201 5.775927 7.511488 5.652995 2.494797 3.642952 1.770685 1.773765 0.000000 8.511974 3.556107 4.526593 3.121603 4.658185 2.718625 2.170358 3.486248 1.092660 5.140074 6.832069 5.919872 3.020521 5.416068 7.035788 6.393830 7.887495 4.516753 8.847567 2.479184 3.388993 3.799969 4.322350 3.771211 0.000000 7.871979 4.624139 5.218498 4.481113 5.855320 3.422354 2.166321 2.783931 1.093799 5.399283 6.719838 6.128381 4.709706 5.324020 6.644550 5.988013 7.778217 6.218994 7.983134 2.490174 3.948873 3.151042 3.778865 2.568990 1.774327 0.000000 8.121146 4.165639 5.202826 4.359842 5.043624 2.743509 2.168058 2.799055 1.094486 5.470422 6.581420 5.894341 4.356002 5.809901 6.857497 6.504412 7.396308 5.803461 8.604449 3.058483 2.906289 2.616000 3.804969 3.129488 1.774694 1.773964 0.000000 4.891803 3.072510 2.668437 4.574414 3.003341 3.416849 4.344185 4.350463 5.748540 2.145264 2.148871 1.083854 5.713903 3.392541 3.401091 3.862375 2.703233 6.336094 6.236097 4.445229 3.256921 4.615754 3.598189 5.298863 6.071682 6.507522 5.994782 0.000000 9.441383 2.704985 4.162992 2.101964 3.047087 2.973010 3.720681 5.133532 3.511866 5.276888 7.145327 5.896840 1.092047 6.083590 7.765929 7.295860 8.043736 2.170595 10.126904 3.956237 3.482144 5.315744 5.609081 5.838991 2.735367 4.461516 3.724295 5.625162 0.000000 9.808412 3.429047 4.391165 2.039607 4.219280 3.835604 4.056520 5.583163 3.704312 5.571014 7.750450 6.526397 1.089594 6.052836 8.106344 7.346817 8.875175 2.169044 10.202813 3.875453 4.637195 6.032483 6.084914 6.042436 2.692813 4.337006 4.295629 6.495148 1.769909 0.000000 4.963543 3.893004 2.595649 4.116648 5.151199 4.126900 3.715919 3.997549 4.942930 2.142465 3.899433 3.393965 5.512338 1.082826 3.413031 2.159658 5.404968 6.451956 4.959178 2.805772 4.853499 5.033296 3.502473 4.177701 5.164291 5.090332 5.836394 4.279878 5.965714 5.624370 0.000000 2.978730 5.765594 4.513663 6.372022 6.847924 5.585218 5.010806 4.478080 6.305292 3.364361 3.421760 3.859407 7.750966 2.129754 2.164020 1.081015 4.710104 8.769778 2.520939 4.409827 5.999491 5.383610 3.677553 4.398512 6.864272 6.261472 7.020407 4.943096 8.021470 7.891774 2.462480 0.000000 2.951483 6.066178 5.608618 7.541286 6.215411 5.581873 5.886427 4.913742 7.235272 4.433271 2.159173 3.235668 8.658983 4.832191 2.874030 4.191396 1.095230 9.548533 4.704084 6.175977 5.120039 4.872019 3.974008 5.522649 7.983146 7.686223 7.269857 3.461510 8.394470 9.271120 5.894076 4.965122 0.000000 4.130377 5.291372 4.897195 6.837667 5.094474 5.209337 5.922062 5.360273 7.308997 3.981924 2.150731 2.593775 7.920757 4.806822 3.447946 4.585653 1.090811 8.581329 5.868350 6.181801 4.738692 5.356603 4.460468 6.194541 7.861241 7.960745 7.363341 2.324191 7.689300 8.685546 5.865083 5.556538 1.769441 0.000000 2.946536 6.418950 5.630806 7.841134 6.465151 6.365737 6.794459 6.060588 8.260952 4.449183 2.161253 3.245763 9.080699 4.839573 2.871394 4.188612 1.095130 9.776109 4.715635 6.859121 6.060260 6.233909 5.018730 6.679828 8.873739 8.746360 8.450316 3.474233 8.984154 9.750988 5.906914 4.959409 1.761424 1.769190 0.000000 10.222360 3.358431 4.391670 2.741847 2.968707 4.556728 5.601555 6.948490 5.818977 5.734118 7.688078 6.299077 2.160074 6.720836 8.462782 8.031567 8.522838 1.092179 11.027287 5.562594 5.007566 7.238077 7.104622 7.754228 5.075204 6.743923 6.134923 5.833497 2.513596 3.076012 6.619647 8.835545 9.137965 8.018242 9.288220 0.000000 11.395027 4.456410 5.573936 3.387995 4.420835 5.299631 6.046336 7.516867 5.823005 6.920888 8.998569 7.640782 2.138600 7.720615 9.637825 9.060464 9.921195 1.093904 12.036731 6.011697 5.835924 7.793224 7.894301 8.175082 4.868699 6.627021 6.127039 7.289436 2.507212 2.500791 7.439990 9.754440 10.440313 9.485578 10.749697 1.774252 0.000000 10.554345 3.960246 4.600260 2.686756 4.162286 5.157528 5.824565 7.281561 5.933128 5.997767 8.247069 6.885835 2.156521 6.683146 8.768161 8.068361 9.306676 1.092722 11.087601 5.497660 5.867893 7.775988 7.479886 7.902283 5.048737 6.657150 6.495720 6.672056 3.075620 2.511548 6.302552 8.707610 9.944748 8.974477 10.026441 1.778441 1.773575 0.000000 2.442169 7.858757 6.564313 8.598601 8.772861 7.650809 7.128160 6.323756 8.419025 5.291294 4.424413 5.361819 9.997914 4.259610 3.067320 2.963658 5.207036 10.967995 1.090464 6.643417 7.901844 7.055087 5.441382 6.163974 9.070483 8.316536 9.033056 6.385022 10.233613 10.180134 4.686162 2.297342 5.322690 6.239033 5.030297 10.950800 11.976372 10.890597 0.000000 2.357177 8.831833 7.729584 9.723208 9.678596 8.360247 7.790511 6.695590 9.011831 6.375981 5.000650 6.178406 11.059675 5.495794 3.765967 4.110903 5.389809 12.127198 1.091013 7.512844 8.438698 7.219446 5.850549 6.460109 9.811011 8.860297 9.464962 7.123997 11.147556 11.257396 6.047007 3.599862 5.169613 6.480007 5.184914 12.078848 13.098866 12.171012 1.776907 0.000000 2.440513 7.541423 6.520881 8.298415 8.556544 6.974586 6.232938 5.195409 7.379435 5.253899 4.396274 5.327162 9.586251 4.235497 3.050523 2.956482 5.178306 10.737058 1.090526 5.906046 7.164985 5.843037 4.456921 4.849898 8.167579 7.160534 7.899983 6.346814 9.685511 9.693187 4.659803 2.315502 4.990033 6.207650 5.308879 10.793759 11.669478 10.791176 1.791935 1.777186 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7837,-.0432,.1022;-2.1743,-.6353,.1482;-1.018,-.9865,-.9514;-3.2532,-.1289,-.9233;-2.5812,-1.8054,.9863;-1.7122,.6472,1.0515;-1.2506,1.9492,.5116;.0982,2.3101,1.1303;-2.3065,3.0277,.7498;.3473,-.7823,-.6999;2.3353,-1.1627,.6272;.9794,-1.386,.3806;-4.6268,.1757,-.5003;1.0468,.0334,-1.5735;3.0528,-.3205,-.2527;2.4027,.2585,-1.3487;2.9954,-1.8108,1.8155;-5.5455,-.9786,-.8355;5.3094,1.1071,-1.2102;-1.1192,1.8209,-.566;-1.4684,.4476,2.0137;.0002,2.4176,2.2159;.8457,1.5419,.9226;.4551,3.261,.7269;-3.2549,2.7499,.2838;-1.9781,3.9813,.3264;-2.4749,3.1673,1.8222;.4133,-2.0281,1.0453;-4.6356,.4056,.5672;-4.8921,1.0786,-1.0495;.5353,.4991,-2.4066;2.936,.9018,-2.0346;3.4001,-1.0602,2.5028;2.2831,-2.4258,2.3672;3.8304,-2.4499,1.5097;-5.2658,-1.8758,-.279;-6.572,-.7105,-.5689;-5.5133,-1.1995,-1.9051;5.2142,.6552,-2.1981;6.3629,1.308,-1.0099;4.7523,2.0434,-1.1633; 0.6491236 0.1572191 0.1464324 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= 566 RedAO= T EigKep= 1.46D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.77D-07 NBFU= 565 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= 578 578 578 578 578 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02404017864 -1529.02404018 1 1.524458867887e+03 -7.283873671643e+03 2.388239717598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5074 275.07 0.0365 0.000 80 83 0.18897 81 82 0.67271 -1528.85839615 2 Singlet-A 4.9181 252.10 0.3472 0.000 80 82 -0.10734 81 83 0.68564 3 Singlet-A 5.0491 245.56 0.0058 0.000 81 84 0.59500 81 85 0.35277 4 Singlet-A 5.3192 233.09 0.0050 0.000 81 84 -0.30899 81 85 0.47480 81 86 0.31314 81 87 -0.20636 5 Singlet-A 5.5061 225.18 0.0107 0.000 81 84 0.18094 81 85 -0.19420 81 86 0.59096 81 87 0.12697 81 88 -0.16519 81 89 0.17034 6 Singlet-A 5.7490 215.66 0.0013 0.000 81 85 0.31164 81 87 0.51583 81 88 -0.17789 81 90 -0.14290 81 91 0.20698 7 Singlet-A 5.8328 212.57 0.0831 0.000 78 82 0.29278 79 82 0.14655 80 82 -0.34280 80 83 0.46023 81 82 -0.13013 8 Singlet-A 5.9465 208.50 0.0128 0.000 79 82 -0.17323 80 82 0.22704 81 87 0.21850 81 88 0.55602 81 90 -0.15424 81 92 0.11353 9 Singlet-A 5.9675 207.77 0.0616 0.000 79 82 -0.20890 80 82 0.23459 80 83 0.16510 81 86 -0.15985 81 87 -0.10282 81 88 -0.16221 81 89 0.50969 81 91 0.11164 81 94 -0.10607 10 Singlet-A 5.9916 206.93 0.1181 0.000 78 82 -0.16207 79 82 0.30041 80 82 -0.28166 80 83 -0.29829 81 88 0.17501 81 89 0.37782 PT25738.800S 2024-09-19T20:39:55.000 -88.85374 -77.19521 -19.16710 -19.15668 -19.09774 -14.32258 -10.24188 -10.22978 -10.21225 -10.21070 -10.19450 -10.19062 -10.18176 -10.17891 -10.17838 -10.16358 -10.15838 -10.15373 -10.15230 -7.93969 -6.67578 -5.90364 -5.89955 -5.89384 -4.83844 -4.83790 -4.83606 -1.09728 -1.04796 -0.98640 -0.91333 -0.87548 -0.80394 -0.78199 -0.77240 -0.76197 -0.73946 -0.69482 -0.68530 -0.67195 -0.64262 -0.61000 -0.60392 -0.59767 -0.57534 -0.54427 -0.52275 -0.49856 -0.48523 -0.47970 -0.47021 -0.45316 -0.45049 -0.44599 -0.43842 -0.43062 -0.42552 -0.41937 -0.41803 -0.40978 -0.40579 -0.40158 -0.39350 -0.38459 -0.38393 -0.37996 -0.37568 -0.36566 -0.36025 -0.35383 -0.34783 -0.34518 -0.33966 -0.33081 -0.31977 -0.31256 -0.30793 -0.28621 -0.26958 -0.25769 -0.21395 -0.02125 -0.01584 0.00123 0.00658 0.01331 0.02121 0.02234 0.02577 0.03600 0.03769 0.04101 0.04519 0.04782 0.05033 0.05490 0.05726 0.06120 0.06416 0.06655 0.07237 0.07497 0.07854 0.08069 0.08253 0.08735 0.08960 0.09280 0.09800 0.09938 0.10307 0.10452 0.10766 0.10976 0.11387 0.11521 0.12201 0.12469 0.12814 0.12984 0.13192 0.13587 0.13815 0.14400 0.14669 0.14767 0.14947 0.14970 0.15451 0.16022 0.16667 0.16894 0.17141 0.17358 0.17550 0.17987 0.18579 0.18935 0.18979 0.19501 0.19577 0.19791 0.20459 0.20514 0.20548 0.20936 0.21156 0.21747 0.21848 0.22214 0.22542 0.22864 0.23218 0.23623 0.23708 0.23929 0.24210 0.24346 0.24803 0.25240 0.25413 0.25918 0.26182 0.26833 0.27038 0.27284 0.27822 0.28175 0.28378 0.28991 0.29198 0.29537 0.29740 0.30176 0.30303 0.31252 0.31348 0.31685 0.32097 0.32236 0.33071 0.33205 0.33951 0.34215 0.34604 0.35098 0.35751 0.36305 0.36803 0.37045 0.37851 0.38008 0.38283 0.39332 0.39475 0.40155 0.40745 0.40975 0.41724 0.42019 0.43320 0.43689 0.44823 0.45111 0.45616 0.46606 0.48115 0.48819 0.49862 0.50472 0.51212 0.51885 0.52781 0.53219 0.53691 0.54248 0.55463 0.55888 0.56352 0.56631 0.57184 0.57990 0.58345 0.58934 0.59639 0.60482 0.61179 0.61457 0.61961 0.62335 0.63687 0.64184 0.64797 0.64842 0.65397 0.65718 0.66665 0.66980 0.67554 0.68250 0.68564 0.69316 0.70017 0.70278 0.71664 0.71816 0.72498 0.72718 0.73110 0.73443 0.74446 0.74597 0.74959 0.75214 0.75563 0.76439 0.77210 0.78021 0.78889 0.79212 0.79602 0.80169 0.80870 0.82458 0.83071 0.84851 0.85242 0.85523 0.87157 0.88464 0.89178 0.90282 0.91097 0.92598 0.93071 0.93652 0.93811 0.95078 0.95690 0.96948 0.98287 0.98949 1.00073 1.00661 1.01204 1.02182 1.03379 1.03743 1.04367 1.05765 1.06255 1.06537 1.07516 1.08892 1.10117 1.10630 1.11837 1.11862 1.12524 1.13716 1.13898 1.15710 1.16525 1.17908 1.18688 1.19594 1.19866 1.20928 1.22736 1.24138 1.24637 1.27005 1.29361 1.30035 1.32158 1.35873 1.36507 1.37012 1.38106 1.40191 1.41791 1.44395 1.44879 1.45115 1.46361 1.47032 1.47218 1.47862 1.48601 1.48917 1.50061 1.50740 1.52027 1.52684 1.54684 1.54942 1.55802 1.56576 1.57203 1.57599 1.58138 1.59360 1.59539 1.60467 1.61307 1.61514 1.61547 1.63185 1.63807 1.64073 1.64525 1.64969 1.66515 1.67239 1.67503 1.68135 1.69138 1.69916 1.70138 1.71214 1.72767 1.74716 1.75635 1.76942 1.77018 1.77727 1.78429 1.79100 1.79814 1.80335 1.81142 1.82115 1.82506 1.83879 1.84537 1.86568 1.88115 1.89843 1.90348 1.90571 1.91628 1.93269 1.94346 1.95560 1.96617 1.97415 1.98646 1.98940 1.99651 2.00988 2.02018 2.03351 2.04055 2.05993 2.06826 2.07497 2.08691 2.10362 2.11749 2.12230 2.13302 2.14767 2.16245 2.17123 2.17850 2.19071 2.19893 2.21261 2.23548 2.24827 2.25860 2.28743 2.29498 2.30356 2.32097 2.32745 2.36319 2.36618 2.37017 2.40172 2.42035 2.43095 2.46151 2.46838 2.47308 2.47609 2.48801 2.49136 2.50138 2.50535 2.51635 2.53430 2.53607 2.54789 2.55146 2.56459 2.57498 2.57997 2.58629 2.59068 2.59539 2.60092 2.60782 2.62525 2.63336 2.64098 2.64895 2.65728 2.68775 2.69728 2.70183 2.71439 2.73149 2.74031 2.74659 2.75311 2.77348 2.78316 2.78850 2.79571 2.79981 2.81521 2.82876 2.83609 2.85285 2.85635 2.86538 2.87611 2.88672 2.88992 2.90767 2.91968 2.92668 2.94007 2.94592 2.95465 2.97223 2.98374 2.99861 3.00386 3.01345 3.04986 3.06511 3.07390 3.08969 3.11741 3.12801 3.17243 3.17589 3.19706 3.20271 3.23814 3.25432 3.28430 3.29512 3.33025 3.37193 3.40152 3.43407 3.45808 3.56970 3.58700 3.58850 3.64764 3.70067 3.74644 3.75261 3.78790 3.79575 3.81350 3.81479 3.81958 3.82241 3.83133 3.85576 3.86113 3.89695 3.98618 4.00038 4.08303 4.11130 4.16798 4.18701 4.23800 4.31596 4.33918 4.43295 4.81181 4.84683 5.05701 5.06791 5.11270 5.13309 5.14433 5.17679 5.29537 5.46513 5.64345 7.32940 7.99810 14.01818 14.05053 14.15466 17.33305 17.53071 17.54737 23.57325 23.81518 23.86548 23.91555 23.91866 23.93135 23.98067 23.98200 23.99043 23.99971 24.04728 24.09789 24.18114 35.55929 49.92333 49.95971 49.96314 163.43882 189.17597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.556778 0.620956 -0.246576 -0.212510 -0.356620 -0.433723 0.130050 -0.776574 -0.485094 -0.200215 -0.038496 0.178923 -0.118415 -0.262503 0.144978 0.070750 -0.463753 -0.572027 -0.537337 0.186516 0.348443 0.161540 0.184539 0.166031 0.164155 0.157179 0.161044 0.182241 0.203179 0.197481 0.169586 0.181066 0.182859 0.166980 0.184990 0.158510 0.167813 0.166021 0.210423 0.207764 0.206603 -0.00000 2.0471 7.7994 -0.4874 8.0783 -114.8354 -134.8156 -127.1760 -8.2334 -3.9756 -2.4471 10.7736 -9.2066 -1.5670 -8.2334 -3.9756 -2.4471 -74.4803 29.2807 2.8208 18.0293 77.7925 -59.6559 10.5116 12.8343 -5.3004 -31.1972 -7026.8567 -1608.4051 -870.0187 149.2212 -119.1506 -31.1131 -5.9618 -20.1909 -9.3949 -1634.5261 -1459.1539 -422.7649 -44.6616 33.2301 -11.4889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Fenamiphos CONF181 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.0240402 RMSD=5.342e-09 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.5679359633 -1.2292413226 -0.2753993563 0 2.030817817 0.7441122902 0.8771224299 0 0.684650754 1.5322081852 0.3912877398 0 3.034706924 1.5645091841 -0.065002335 0 2.2850885538 0.8402519353 2.3479352521 0 1.9894976686 -0.8040215119 0.3520351872 0 1.7525513432 -1.2232725474 -1.0507334408 0 0.6141266223 -2.2403747263 -1.095252415 0 3.0408084115 -1.7655235843 -1.6682052396 0 -0.5548470158 0.8895993903 0.2507108131 0 -2.373978397 -0.4227369973 1.1598413146 0 -1.1471431433 0.2245292072 1.3176082272 0 4.4868318838 1.3894835994 0.0741332292 0 -1.17395283 0.9510114269 -0.986528076 0 -3.0055767149 -0.3756851955 -0.10396338 0 -2.4035064096 0.3199371209 -1.1588862562 0 -2.9879985571 -1.1546616071 2.3238929758 0 5.0760424369 2.5265504607 0.87943524 0 -5.0071897205 -0.9681781639 -2.0248878206 0 1.4480827956 -0.3314494418 -1.6047804036 0 1.843997843 -1.5101794807 1.062958642 0 0.8829233641 -3.1348039735 -0.5231158958 0 -0.3042764451 -1.8229946723 -0.6777482159 0 0.4207398411 -2.5440861669 -2.127099482 0 3.8317322959 -1.0123100467 -1.6363578008 0 2.8727194153 -2.0480439431 -2.7114330599 0 3.3828046906 -2.6507000446 -1.1228596488 0 -0.6479846693 0.198045604 2.2793150406 0 4.6935852281 0.4187434634 0.5296360483 0 4.8636949624 1.3778071615 -0.9481451284 0 -0.6939421747 1.4694257082 -1.8071057364 0 -2.8736168013 0.3703788362 -2.1310201146 0 -3.1199326974 -2.2183340186 2.0986756612 0 -2.3575029661 -1.0719562191 3.210179152 0 -3.9764927603 -0.7537036804 2.5717281054 0 4.6874989178 2.5258217631 1.9001640658 0 6.1631115699 2.411973054 0.9216068674 0 4.8482717356 3.4882679447 0.4133216997 0 -5.1508544941 0.0898672937 -2.2462744963 0 -5.9532504468 -1.4934247708 -2.1641537045 0 -4.258325838 -1.3992052222 -2.690219261 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5679,-1.2292,-.2754;2.0308,.7441,.8771;.6847,1.5322,.3913;3.0347,1.5645,-.065;2.2851,.8403,2.3479;1.9895,-.804,.352;1.7526,-1.2233,-1.0507;.6141,-2.2404,-1.0953;3.0408,-1.7655,-1.6682;-.5548,.8896,.2507;-2.374,-.4227,1.1598;-1.1471,.2245,1.3176;4.4868,1.3895,.0741;-1.174,.951,-.9865;-3.0056,-.3757,-.104;-2.4035,.3199,-1.1589;-2.988,-1.1547,2.3239;5.076,2.5265,.8794;-5.0072,-.9682,-2.0249;1.4481,-.3314,-1.6048;1.844,-1.5102,1.063;.8829,-3.1348,-.5231;-.3043,-1.823,-.6777;.4207,-2.5441,-2.1271;3.8317,-1.0123,-1.6364;2.8727,-2.048,-2.7114;3.3828,-2.6507,-1.1229;-.648,.198,2.2793;4.6936,.4187,.5296;4.8637,1.3778,-.9481;-.6939,1.4694,-1.8071;-2.8736,.3704,-2.131;-3.1199,-2.2183,2.0987;-2.3575,-1.072,3.2102;-3.9765,-.7537,2.5717;4.6875,2.5258,1.9002;6.1631,2.412,.9216;4.8483,3.4883,.4133;-5.1509,.0899,-2.2463;-5.9532,-1.4934,-2.1642;-4.2583,-1.3992,-2.6902; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenamiphos CONF181 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1069 A 955 A 955 1372 1069 81 81 1842.1819714759 41 41 41 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 -0.0456968369 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.983264 0.000000 5.971578 1.633798 0.000000 8.102437 1.602636 2.394161 0.000000 7.624214 1.495723 2.620816 2.628449 0.000000 6.601092 1.635280 2.676217 2.622274 2.602811 0.000000 6.367868 2.768513 3.288238 3.222936 4.011568 1.483130 0.000000 5.343063 3.847654 4.055509 4.625772 4.913035 2.459552 1.527249 0.000000 7.753741 3.714438 4.546210 3.695865 4.846706 2.472066 1.528043 2.538217 0.000000 4.568497 2.664436 1.403233 3.666071 3.530725 3.058154 3.388521 3.602063 4.864222 0.000000 2.742957 4.565490 3.710485 5.890948 4.971279 4.453970 4.749289 4.161493 6.254665 2.420327 0.000000 4.043878 3.250143 2.433837 4.603806 3.636056 3.439297 4.014150 3.872947 5.514919 1.389749 1.396055 0.000000 9.432323 2.663325 3.818054 1.469238 3.212399 3.335472 3.945644 5.435180 3.883400 5.069476 7.178692 5.886002 0.000000 4.096136 3.713025 2.385492 4.351828 4.805817 3.857371 3.646376 3.659781 5.060480 1.384855 2.816762 2.416100 5.775963 0.000000 1.788551 5.251833 4.183672 6.344360 5.956631 5.034101 4.924892 4.190701 6.398224 2.780794 1.413624 2.415553 7.699593 2.427734 0.000000 2.804507 4.897804 3.661879 5.685042 5.878048 4.779608 4.434637 3.957948 5.852274 2.393537 2.434940 2.778592 7.081033 1.392754 1.399729 0.000000 3.042710 5.557608 4.943944 7.026642 5.637881 5.365318 5.819418 5.083762 7.256481 3.794379 1.505905 2.510682 8.210188 4.322442 2.549823 3.826986 0.000000 10.413738 3.528524 4.528943 2.446331 3.576244 4.571391 5.369573 6.821412 5.390227 5.897611 8.017464 6.649762 1.512812 6.710185 8.643067 8.060245 8.981455 0.000000 1.822583 7.803022 6.669849 8.656082 8.693062 7.391234 6.834336 5.837971 8.095261 5.334139 4.168190 5.243547 10.005044 4.410803 2.836803 3.031232 4.798313 11.059828 0.000000 6.226216 2.766994 2.835549 2.912551 4.206831 2.084606 1.093169 2.144551 2.144147 2.990909 4.718010 3.947742 3.874836 2.983624 4.699946 3.931649 5.982556 5.244195 6.500189 0.000000 6.556144 2.269641 3.324357 3.484795 2.714821 1.012542 2.135034 2.589139 2.992793 3.489003 4.356976 3.467129 4.046034 4.400668 5.115384 5.131005 5.006450 5.174455 7.534410 2.943295 0.000000 5.779654 4.280692 4.759879 5.188794 5.100007 2.724508 2.165314 1.095261 2.800469 4.343019 4.560160 4.335269 5.814984 4.597758 4.786320 4.810412 5.197159 7.183337 6.453140 3.057483 2.465502 0.000000 4.323566 3.802674 3.657622 4.795774 4.790872 2.712961 2.174701 1.091778 3.489112 2.878018 3.101794 2.980642 5.817221 2.923490 3.117845 3.038160 4.081530 7.091628 4.966175 2.480899 2.782624 1.776006 0.000000 5.481286 4.736027 4.798760 5.288253 5.912316 3.411002 2.162599 1.092862 2.771552 4.289050 4.807760 4.689296 6.070544 4.007450 4.531522 4.137201 5.775927 7.511488 5.652995 2.494797 3.642952 1.770685 1.773765 0.000000 8.511974 3.556107 4.526593 3.121603 4.658185 2.718625 2.170358 3.486248 1.092660 5.140074 6.832069 5.919872 3.020521 5.416068 7.035788 6.393830 7.887495 4.516753 8.847567 2.479184 3.388993 3.799969 4.322350 3.771211 0.000000 7.871979 4.624139 5.218498 4.481113 5.855320 3.422354 2.166321 2.783931 1.093799 5.399283 6.719838 6.128381 4.709706 5.324020 6.644550 5.988013 7.778217 6.218994 7.983134 2.490174 3.948873 3.151042 3.778865 2.568990 1.774327 0.000000 8.121146 4.165639 5.202826 4.359842 5.043624 2.743509 2.168058 2.799055 1.094486 5.470422 6.581420 5.894341 4.356002 5.809901 6.857497 6.504412 7.396308 5.803461 8.604449 3.058483 2.906289 2.616000 3.804969 3.129488 1.774694 1.773964 0.000000 4.891803 3.072510 2.668437 4.574414 3.003341 3.416849 4.344185 4.350463 5.748540 2.145264 2.148871 1.083854 5.713903 3.392541 3.401091 3.862375 2.703233 6.336094 6.236097 4.445229 3.256921 4.615754 3.598189 5.298863 6.071682 6.507522 5.994782 0.000000 9.441383 2.704985 4.162992 2.101964 3.047087 2.973010 3.720681 5.133532 3.511866 5.276888 7.145327 5.896840 1.092047 6.083590 7.765929 7.295860 8.043736 2.170595 10.126904 3.956237 3.482144 5.315744 5.609081 5.838991 2.735367 4.461516 3.724295 5.625162 0.000000 9.808412 3.429047 4.391165 2.039607 4.219280 3.835604 4.056520 5.583163 3.704312 5.571014 7.750450 6.526397 1.089594 6.052836 8.106344 7.346817 8.875175 2.169044 10.202813 3.875453 4.637195 6.032483 6.084914 6.042436 2.692813 4.337006 4.295629 6.495148 1.769909 0.000000 4.963543 3.893004 2.595649 4.116648 5.151199 4.126900 3.715919 3.997549 4.942930 2.142465 3.899433 3.393965 5.512338 1.082826 3.413031 2.159658 5.404968 6.451956 4.959178 2.805772 4.853499 5.033296 3.502473 4.177701 5.164291 5.090332 5.836394 4.279878 5.965714 5.624370 0.000000 2.978730 5.765594 4.513663 6.372022 6.847924 5.585218 5.010806 4.478080 6.305292 3.364361 3.421760 3.859407 7.750966 2.129754 2.164020 1.081015 4.710104 8.769778 2.520939 4.409827 5.999491 5.383610 3.677553 4.398512 6.864272 6.261472 7.020407 4.943096 8.021470 7.891774 2.462480 0.000000 2.951483 6.066178 5.608618 7.541286 6.215411 5.581873 5.886427 4.913742 7.235272 4.433271 2.159173 3.235668 8.658983 4.832191 2.874030 4.191396 1.095230 9.548533 4.704084 6.175977 5.120039 4.872019 3.974008 5.522649 7.983146 7.686223 7.269857 3.461510 8.394470 9.271120 5.894076 4.965122 0.000000 4.130377 5.291372 4.897195 6.837667 5.094474 5.209337 5.922062 5.360273 7.308997 3.981924 2.150731 2.593775 7.920757 4.806822 3.447946 4.585653 1.090811 8.581329 5.868350 6.181801 4.738692 5.356603 4.460468 6.194541 7.861241 7.960745 7.363341 2.324191 7.689300 8.685546 5.865083 5.556538 1.769441 0.000000 2.946536 6.418950 5.630806 7.841134 6.465151 6.365737 6.794459 6.060588 8.260952 4.449183 2.161253 3.245763 9.080699 4.839573 2.871394 4.188612 1.095130 9.776109 4.715635 6.859121 6.060260 6.233909 5.018730 6.679828 8.873739 8.746360 8.450316 3.474233 8.984154 9.750988 5.906914 4.959409 1.761424 1.769190 0.000000 10.222360 3.358431 4.391670 2.741847 2.968707 4.556728 5.601555 6.948490 5.818977 5.734118 7.688078 6.299077 2.160074 6.720836 8.462782 8.031567 8.522838 1.092179 11.027287 5.562594 5.007566 7.238077 7.104622 7.754228 5.075204 6.743923 6.134923 5.833497 2.513596 3.076012 6.619647 8.835545 9.137965 8.018242 9.288220 0.000000 11.395027 4.456410 5.573936 3.387995 4.420835 5.299631 6.046336 7.516867 5.823005 6.920888 8.998569 7.640782 2.138600 7.720615 9.637825 9.060464 9.921195 1.093904 12.036731 6.011697 5.835924 7.793224 7.894301 8.175082 4.868699 6.627021 6.127039 7.289436 2.507212 2.500791 7.439990 9.754440 10.440313 9.485578 10.749697 1.774252 0.000000 10.554345 3.960246 4.600260 2.686756 4.162286 5.157528 5.824565 7.281561 5.933128 5.997767 8.247069 6.885835 2.156521 6.683146 8.768161 8.068361 9.306676 1.092722 11.087601 5.497660 5.867893 7.775988 7.479886 7.902283 5.048737 6.657150 6.495720 6.672056 3.075620 2.511548 6.302552 8.707610 9.944748 8.974477 10.026441 1.778441 1.773575 0.000000 2.442169 7.858757 6.564313 8.598601 8.772861 7.650809 7.128160 6.323756 8.419025 5.291294 4.424413 5.361819 9.997914 4.259610 3.067320 2.963658 5.207036 10.967995 1.090464 6.643417 7.901844 7.055087 5.441382 6.163974 9.070483 8.316536 9.033056 6.385022 10.233613 10.180134 4.686162 2.297342 5.322690 6.239033 5.030297 10.950800 11.976372 10.890597 0.000000 2.357177 8.831833 7.729584 9.723208 9.678596 8.360247 7.790511 6.695590 9.011831 6.375981 5.000650 6.178406 11.059675 5.495794 3.765967 4.110903 5.389809 12.127198 1.091013 7.512844 8.438698 7.219446 5.850549 6.460109 9.811011 8.860297 9.464962 7.123997 11.147556 11.257396 6.047007 3.599862 5.169613 6.480007 5.184914 12.078848 13.098866 12.171012 1.776907 0.000000 2.440513 7.541423 6.520881 8.298415 8.556544 6.974586 6.232938 5.195409 7.379435 5.253899 4.396274 5.327162 9.586251 4.235497 3.050523 2.956482 5.178306 10.737058 1.090526 5.906046 7.164985 5.843037 4.456921 4.849898 8.167579 7.160534 7.899983 6.346814 9.685511 9.693187 4.659803 2.315502 4.990033 6.207650 5.308879 10.793759 11.669478 10.791176 1.791935 1.777186 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7837,-.0432,.1022;-2.1743,-.6353,.1482;-1.018,-.9865,-.9514;-3.2532,-.1289,-.9233;-2.5812,-1.8054,.9863;-1.7122,.6472,1.0515;-1.2506,1.9492,.5116;.0982,2.3101,1.1303;-2.3065,3.0277,.7498;.3473,-.7823,-.6999;2.3353,-1.1627,.6272;.9794,-1.386,.3806;-4.6268,.1757,-.5003;1.0468,.0334,-1.5735;3.0528,-.3205,-.2527;2.4027,.2585,-1.3487;2.9954,-1.8108,1.8155;-5.5455,-.9786,-.8355;5.3094,1.1071,-1.2102;-1.1192,1.8209,-.566;-1.4684,.4476,2.0137;.0002,2.4176,2.2159;.8457,1.5419,.9226;.4551,3.261,.7269;-3.2549,2.7499,.2838;-1.9781,3.9813,.3264;-2.4749,3.1673,1.8222;.4133,-2.0281,1.0453;-4.6356,.4056,.5672;-4.8921,1.0786,-1.0495;.5353,.4991,-2.4066;2.936,.9018,-2.0346;3.4001,-1.0602,2.5028;2.2831,-2.4258,2.3672;3.8304,-2.4499,1.5097;-5.2658,-1.8758,-.279;-6.572,-.7105,-.5689;-5.5133,-1.1995,-1.9051;5.2142,.6552,-2.1981;6.3629,1.308,-1.0099;4.7523,2.0434,-1.1633; 0.6491236 0.1572191 0.1464324 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= 955 RedAO= T EigKep= 1.44D-06 NBF= 955 NBsUse= 952 1.00D-06 EigRej= 9.51D-07 NBFU= 952 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= 1045 1045 1045 1045 1045 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03010708673 -1529.11940774033 -0.089300653608 -1529.11912140020 0.000286340135 -1529.12085117281 -0.001729772609 -1529.12090485104 -0.000053678231 -1529.12091168214 -0.000006831099 -1529.12091238541 -0.000000703270 -1529.12091243143 -0.000000046024 -1529.12091243794 -0.000000006507 -1529.12091243810 -0.000000000165 -1529.12091243799 0.000000000111 -1529.12091243802 -0.000000000029 -1529.12091244 12 1.524142371211e+03 -7.284285521334e+03 2.388871191707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413273482 LenY= 1412129652 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. PT24406.500S 2024-09-19T21:31:02.000 -88.85257 -77.17667 -19.16526 -19.15475 -19.09426 -14.31970 -10.23935 -10.22737 -10.21037 -10.20838 -10.19279 -10.18818 -10.17983 -10.17662 -10.17613 -10.16200 -10.15685 -10.15231 -10.15098 -7.93728 -6.65327 -5.90089 -5.89721 -5.89218 -4.81649 -4.81573 -4.81373 -1.08947 -1.04205 -0.97779 -0.90899 -0.87256 -0.80037 -0.77979 -0.76980 -0.75981 -0.73676 -0.69310 -0.68472 -0.66805 -0.63978 -0.60756 -0.60113 -0.59540 -0.57185 -0.54059 -0.51869 -0.49603 -0.48287 -0.47736 -0.46833 -0.45137 -0.44867 -0.44443 -0.43620 -0.42973 -0.42361 -0.41857 -0.41637 -0.40877 -0.40448 -0.40006 -0.39209 -0.38402 -0.38258 -0.37906 -0.37429 -0.36443 -0.35867 -0.35194 -0.34692 -0.34406 -0.33883 -0.32964 -0.31843 -0.31127 -0.30698 -0.28534 -0.26887 -0.25700 -0.21301 -0.02127 -0.01595 -0.00025 0.00537 0.01219 0.01969 0.02121 0.02476 0.03491 0.03664 0.03938 0.04413 0.04625 0.04924 0.05321 0.05520 0.05944 0.06246 0.06523 0.07095 0.07374 0.07602 0.07906 0.08117 0.08569 0.08758 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0.52093 0.52777 0.53171 0.53560 0.53913 0.54325 0.54553 0.54791 0.55234 0.55705 0.56550 0.56667 0.57054 0.57586 0.57892 0.58507 0.58620 0.58987 0.59355 0.59712 0.59900 0.60804 0.61182 0.61408 0.62125 0.62263 0.62589 0.62739 0.63305 0.63598 0.64143 0.64693 0.65086 0.65473 0.65921 0.66248 0.66595 0.66816 0.67312 0.68160 0.68684 0.68819 0.69371 0.70112 0.70328 0.71256 0.71734 0.72029 0.72235 0.72573 0.72628 0.73245 0.73372 0.73656 0.74112 0.74420 0.75346 0.75763 0.75870 0.76745 0.77688 0.78119 0.78708 0.79206 0.79601 0.80173 0.80828 0.80954 0.82209 0.82282 0.83080 0.83356 0.83995 0.84048 0.84803 0.85165 0.85313 0.86280 0.86447 0.87784 0.87901 0.88390 0.88718 0.89538 0.90290 0.90629 0.91039 0.92009 0.92245 0.92827 0.93376 0.93637 0.94609 0.95520 0.95810 0.96357 0.97200 0.97314 0.97761 0.98240 0.98925 0.99146 1.00290 1.00697 1.02202 1.02446 1.03079 1.03121 1.03955 1.04146 1.04758 1.05652 1.06309 1.06640 1.07701 1.08247 1.08977 1.09538 1.09752 1.10098 1.10423 1.10997 1.12206 1.12531 1.12868 1.13016 1.13693 1.13835 1.14123 1.14412 1.14850 1.15346 1.16053 1.16619 1.16749 1.17413 1.17693 1.18057 1.18196 1.19084 1.19404 1.19587 1.20593 1.21525 1.21999 1.22327 1.23191 1.23282 1.23723 1.24200 1.24635 1.25208 1.25707 1.26449 1.26598 1.26897 1.27168 1.27787 1.28835 1.29559 1.29987 1.30290 1.30406 1.31247 1.31579 1.32017 1.32811 1.33266 1.33838 1.34392 1.34993 1.35769 1.36503 1.36700 1.37478 1.37642 1.37812 1.38321 1.38572 1.39467 1.39863 1.40270 1.40551 1.40996 1.41746 1.42359 1.42639 1.43518 1.44110 1.44339 1.44775 1.45661 1.46229 1.46769 1.47617 1.48612 1.48824 1.49505 1.50193 1.50994 1.51352 1.52202 1.52719 1.53418 1.53546 1.54252 1.55043 1.55428 1.55817 1.56153 1.57039 1.58179 1.58581 1.59219 1.60127 1.60394 1.61211 1.61616 1.63398 1.63887 1.64665 1.64984 1.65515 1.66053 1.67213 1.68403 1.69577 1.70426 1.70778 1.72018 1.72455 1.72713 1.73565 1.74618 1.75449 1.76939 1.77651 1.78839 1.79908 1.80590 1.81502 1.82621 1.84121 1.84627 1.84960 1.85920 1.86406 1.87383 1.89346 1.89401 1.90684 1.91612 1.91912 1.94045 1.94283 1.94791 1.95937 1.96318 1.97550 1.98366 1.99487 2.01257 2.01466 2.02293 2.03685 2.04517 2.05022 2.05852 2.06820 2.07542 2.08164 2.08220 2.09450 2.10088 2.10395 2.11733 2.11981 2.13302 2.13751 2.14445 2.15718 2.15866 2.16376 2.17573 2.18418 2.19084 2.20328 2.21916 2.23601 2.24555 2.25816 2.26213 2.27774 2.27994 2.29072 2.29370 2.30795 2.31662 2.32353 2.33659 2.35339 2.36678 2.37470 2.39436 2.40692 2.42633 2.43398 2.44506 2.45353 2.46469 2.46950 2.49938 2.53002 2.53256 2.53759 2.57292 2.59454 2.61441 2.66018 2.66870 2.68064 2.69025 2.70379 2.70916 2.73493 2.73978 2.75244 2.76486 2.77755 2.78811 2.79725 2.80679 2.80872 2.81162 2.82999 2.83985 2.84781 2.86504 2.87736 2.88274 2.89347 2.89494 2.90131 2.91375 2.91591 2.92676 2.94072 2.94401 2.95086 2.95269 2.95730 2.96454 2.97027 2.97303 2.99240 2.99570 2.99959 3.01561 3.02796 3.03270 3.05976 3.06677 3.06992 3.08734 3.09133 3.11644 3.12345 3.12854 3.13154 3.13331 3.13856 3.14473 3.14739 3.15481 3.16618 3.17015 3.17955 3.19876 3.20344 3.20699 3.21624 3.22704 3.22954 3.24469 3.24937 3.25714 3.25974 3.26583 3.27196 3.28034 3.29426 3.30079 3.31487 3.32624 3.32917 3.34856 3.35312 3.35529 3.36916 3.37531 3.38120 3.38358 3.39655 3.41302 3.42195 3.43257 3.44220 3.44637 3.45652 3.46926 3.47852 3.49463 3.51432 3.51908 3.53578 3.53781 3.54546 3.55692 3.56133 3.57992 3.59036 3.60061 3.60228 3.60571 3.61054 3.61725 3.62774 3.63916 3.64619 3.65016 3.66415 3.67473 3.69007 3.70320 3.70673 3.71335 3.71681 3.72557 3.73336 3.74443 3.75898 3.76808 3.78808 3.80518 3.81006 3.83129 3.83624 3.85240 3.87450 3.88109 3.88936 3.91235 3.92397 3.92709 3.94453 3.95296 3.96141 3.96528 3.97885 3.98142 4.00802 4.03364 4.05309 4.06456 4.08135 4.09525 4.10602 4.14727 4.15881 4.16307 4.18327 4.20016 4.20704 4.24058 4.24411 4.26095 4.26809 4.27042 4.28060 4.29007 4.29133 4.29761 4.30273 4.31067 4.32152 4.32544 4.33126 4.33710 4.34816 4.35789 4.36001 4.37398 4.37616 4.38195 4.38541 4.38933 4.39888 4.40205 4.41493 4.41689 4.42650 4.44801 4.46299 4.47101 4.47529 4.47972 4.48581 4.49389 4.50226 4.50900 4.51898 4.52371 4.54137 4.55037 4.56460 4.56798 4.58302 4.58377 4.59219 4.60162 4.60446 4.62641 4.63610 4.64142 4.65700 4.66593 4.67269 4.68999 4.70513 4.71582 4.72657 4.74898 4.76045 4.76914 4.78123 4.79714 4.80890 4.82904 4.84040 4.85263 4.86883 4.88130 4.91193 4.95816 4.98362 5.01369 5.03986 5.06715 5.07373 5.07980 5.10143 5.12819 5.16273 5.17295 5.18006 5.20702 5.22448 5.23907 5.27782 5.29223 5.30552 5.32659 5.35403 5.38540 5.39938 5.40484 5.43533 5.45844 5.47654 5.51803 5.53322 5.55090 5.58151 5.59641 5.61432 5.61906 5.65969 5.68848 5.69434 5.71473 5.73904 5.74969 5.75306 5.76307 5.76395 5.78360 5.79005 5.81456 5.81834 5.82535 5.83100 5.84162 5.84719 5.84892 5.86793 5.91297 5.93043 5.97766 6.03421 6.10973 6.14516 6.26644 6.30252 6.30892 6.40586 6.52281 6.63838 6.70878 7.13219 7.15876 7.16405 7.17122 7.19418 7.19542 7.21074 7.21373 7.21908 7.22568 7.26313 7.29759 7.30268 7.31140 7.34426 7.35181 7.35753 7.36442 7.39695 7.40491 7.42756 7.45372 7.47509 7.49764 7.51007 7.54092 7.54741 7.55330 7.59042 7.64254 7.65551 7.68104 7.70540 7.73388 7.76902 7.78201 7.79232 7.87227 7.87440 7.88866 7.89374 7.91867 7.94574 7.95753 7.97093 8.00399 8.03246 8.08919 8.11202 8.12642 8.14529 8.15372 8.23430 8.24992 8.27677 8.30144 8.32280 8.34422 8.39350 8.44403 8.45717 8.46869 8.56479 8.58160 8.61127 8.69480 9.38267 10.38230 10.53826 10.67033 10.97140 11.14158 14.25021 14.31866 14.38135 14.39747 14.40840 14.43556 14.45077 14.45227 14.47462 14.53830 14.54337 14.55884 14.59357 14.77327 14.81853 14.91360 15.03560 15.15113 17.49836 17.96484 18.00615 24.00290 24.17952 24.23204 24.27154 24.42735 24.44624 24.50737 24.53389 24.93007 24.97325 25.34083 25.40718 25.78605 35.93856 50.15564 50.19151 50.25284 164.60984 189.67845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.520922 0.882345 -0.798293 -0.408553 -0.527631 -0.796242 0.323173 -0.769493 -0.391759 1.054096 0.322370 -0.424630 0.141674 -0.408742 0.431638 -0.365723 -0.698432 -0.619581 -0.435737 0.167701 0.237566 0.171610 0.290277 0.169320 0.173403 0.158946 0.164975 0.170675 0.188667 0.168047 0.164602 0.163701 0.191768 0.149013 0.192533 0.164718 0.163108 0.166579 0.204738 0.181038 0.207454 -0.00000 1.9844 7.6519 -0.6877 7.9349 -114.9795 -134.2247 -126.3798 -8.1557 -3.4648 -2.1747 10.2151 -9.0300 -1.1852 -8.1557 -3.4648 -2.1747 -73.1118 27.5099 2.0651 17.6282 76.4926 -60.3796 8.7610 12.2080 -5.5673 -30.5461 -7036.4092 -1607.1550 -868.6015 147.9518 -116.9684 -28.1230 -5.7180 -19.0428 -8.2347 -1629.5351 -1452.8628 -421.6688 -44.1160 31.9257 -10.2045 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Fenamiphos CONF181 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.1209124 RMSD=4.070e-09 Dipole=-0.1352964,-1.6725587,-2.6325028 Quadrupole=9.8985625,-6.3136318,-3.5849306,-1.7707086,-1.2705081,-4.2052231 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.5679359633 -1.2292413226 -0.2753993563 0 2.030817817 0.7441122902 0.8771224299 0 0.684650754 1.5322081852 0.3912877398 0 3.034706924 1.5645091841 -0.065002335 0 2.2850885538 0.8402519353 2.3479352521 0 1.9894976686 -0.8040215119 0.3520351872 0 1.7525513432 -1.2232725474 -1.0507334408 0 0.6141266223 -2.2403747263 -1.095252415 0 3.0408084115 -1.7655235843 -1.6682052396 0 -0.5548470158 0.8895993903 0.2507108131 0 -2.373978397 -0.4227369973 1.1598413146 0 -1.1471431433 0.2245292072 1.3176082272 0 4.4868318838 1.3894835994 0.0741332292 0 -1.17395283 0.9510114269 -0.986528076 0 -3.0055767149 -0.3756851955 -0.10396338 0 -2.4035064096 0.3199371209 -1.1588862562 0 -2.9879985571 -1.1546616071 2.3238929758 0 5.0760424369 2.5265504607 0.87943524 0 -5.0071897205 -0.9681781639 -2.0248878206 0 1.4480827956 -0.3314494418 -1.6047804036 0 1.843997843 -1.5101794807 1.062958642 0 0.8829233641 -3.1348039735 -0.5231158958 0 -0.3042764451 -1.8229946723 -0.6777482159 0 0.4207398411 -2.5440861669 -2.127099482 0 3.8317322959 -1.0123100467 -1.6363578008 0 2.8727194153 -2.0480439431 -2.7114330599 0 3.3828046906 -2.6507000446 -1.1228596488 0 -0.6479846693 0.198045604 2.2793150406 0 4.6935852281 0.4187434634 0.5296360483 0 4.8636949624 1.3778071615 -0.9481451284 0 -0.6939421747 1.4694257082 -1.8071057364 0 -2.8736168013 0.3703788362 -2.1310201146 0 -3.1199326974 -2.2183340186 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