Gaussian 16 GINC-DEPAZ08 ALCAMI Optimization Azinphos-ethyl CONF345 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 90 90 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C12H16N3O3PS2)] C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 329.2504609999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6148,1.5866,-1.4889;3.8457,.5329,.7237;2.1782,.1244,-.1167;2.0603,-1.2026,-.9904;.9183,-.0554,.8727;-1.0162,-1.5287,-1.3723;-.9996,.753,-1.3159;-1.4604,1.9428,-.8885;-2.3382,2.0148,-.0101;.1051,.8745,-2.2363;-2.4339,-.4063,.1594;-1.4348,-.5012,-.8939;-2.842,.8614,.5657;-2.9551,-1.5438,.773;-3.7773,.9991,1.5938;2.1714,-2.5,-.3844;.7004,.8366,1.9717;-3.8728,-1.4011,1.7917;-4.2828,-.1286,2.2018;2.104,-3.5348,-1.4788;-.0964,.1177,3.0337;.3157,-.098,-2.6682;-.1605,1.5718,-3.0294;-2.6284,-2.5213,.4461;-4.0808,1.9928,1.8937;3.117,-2.5607,.161;1.3545,-2.6397,.3256;1.6615,1.1684,2.3728;.1692,1.7201,1.6077;-4.2792,-2.2775,2.278;-5.003,-.0307,3.0029;1.1574,-3.4722,-2.0132;2.9198,-3.4158,-2.191;2.1819,-4.5303,-1.0415;-.2868,.7975,3.8641;-1.0592,-.2275,2.6585;.4515,-.7406,3.4212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476258/Gau-3730874.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476258/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Azinphos-ethyl CONF345 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 16 16 16 14 14 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 2 2 2 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 -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 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.0829 1.8289 1.9115 1.5932 1.612 1.4362 1.4321 1.2082 1.3456 1.4429 1.3931 1.2438 1.3841 1.0848 1.089 1.4549 1.3923 1.3936 1.3967 1.3785 1.0812 1.3773 1.0815 1.5076 1.0934 1.0914 1.5099 1.0929 1.0933 1.3984 1.0815 1.0817 1.0889 1.0894 1.0901 1.09 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 102.6595 112.0587 101.7358 105.7411 118.9263 115.8398 100.7071 121.018 121.3556 112.9751 126.364 120.5415 121.1428 120.1565 113.8373 110.5747 104.4545 109.0959 109.3792 109.3532 118.1587 121.4895 120.3378 122.5131 125.457 112.0289 122.0521 117.8908 120.0537 119.3294 119.4588 121.2107 119.3429 118.8598 121.7965 108.0776 109.1199 109.4002 111.2655 110.5469 108.4055 108.8698 109.6926 108.7676 110.5204 111.2546 107.7064 120.4072 119.8995 119.6934 120.527 119.8165 119.6564 110.8345 111.4796 109.4178 108.8932 108.1458 107.9681 109.3325 112.0256 111.0924 107.7995 107.9485 108.5044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 31 174.904 46.7914 -58.0238 66.1518 -57.0698 -174.6053 -170.7669 65.6564 -62.0271 -82.0286 42.724 172.4045 -176.4957 -55.3673 63.0816 -154.4475 -33.3973 84.1698 -174.1671 1.8454 65.5096 -170.4667 -50.8941 -110.7625 13.2613 132.8339 176.337 -3.3148 -7.9261 172.4221 1.2423 -2.462 176.8659 -177.7456 1.8939 3.6094 -176.751 0.713 -178.6007 179.3742 0.0605 178.2238 -1.394 -0.392 179.9902 -179.0142 0.6773 0.3276 -179.9808 0.337 -179.6701 179.9479 -0.0591 -0.3845 179.6244 179.9333 -0.0577 -60.5656 60.9053 -179.74 179.6479 -58.8811 60.4736 59.137 -179.3921 -60.0374 -178.6789 -59.2472 62.2858 60.7794 -179.789 -58.256 -58.8268 60.6049 -177.8621 0.0521 -179.9569 -179.9408 0.0502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 926 603 2342.6326488411 37 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= 582 RedAO= T EigKep= 2.02D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.74D-07 NBFU= 580 Berny optimization. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00513 0.00638 0.00714 0.01007 0.01305 0.01434 0.01607 0.01771 0.01947 0.01973 0.02105 0.02194 0.02214 0.02251 0.02272 0.02284 0.02320 0.02427 0.02882 0.04255 0.04871 0.05568 0.05615 0.05715 0.05818 0.05851 0.05887 0.05959 0.06238 0.07227 0.08099 0.11224 0.11363 0.11828 0.12862 0.13570 0.13597 0.13665 0.14519 0.15586 0.15870 0.15994 0.16000 0.16001 0.16002 0.16005 0.16042 0.16127 0.16171 0.16476 0.18676 0.20130 0.22001 0.22058 0.22376 0.22633 0.23724 0.24445 0.24546 0.24804 0.24868 0.24977 0.25261 0.25472 0.25729 0.26843 0.31479 0.31794 0.33280 0.34267 0.34463 0.34577 0.34675 0.34820 0.34866 0.34904 0.34941 0.34953 0.35078 0.35385 0.35631 0.35795 0.35815 0.35830 0.35865 0.36473 0.38496 0.40493 0.40757 0.41166 0.43134 0.44174 0.45109 0.46309 0.47135 0.47788 0.48396 0.48831 0.50401 0.53299 0.54449 0.81395 0.97501 1.09070 -6.17570423e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 4.00625 3.50362 3.66103 3.02667 3.07606 2.75694 2.74591 2.30006 2.58968 2.75015 2.66180 2.37939 2.63697 2.05136 2.05792 2.75880 2.65224 2.64515 2.65304 2.61804 2.04602 2.61560 2.04657 2.85747 2.06705 2.06209 2.86252 2.06518 2.06731 2.65649 2.04778 2.04806 2.06114 2.06376 2.06700 2.06629 2.06172 2.06352 1.76436 1.97384 1.75743 1.84794 2.08739 2.01951 1.74098 2.14102 2.13409 1.98187 2.20303 2.09697 2.10481 2.09897 1.99628 1.91154 1.82214 1.88449 1.90988 1.93992 2.06718 2.11668 2.09907 2.13476 2.19150 1.95692 2.13308 2.05636 2.09374 2.08458 2.07126 2.12733 2.08370 2.07049 2.12899 1.86605 1.89072 1.88297 1.95916 1.94664 1.91529 1.88251 1.90336 1.88132 1.94282 1.95417 1.89808 2.10087 2.09332 2.08899 2.10438 2.09062 2.08818 1.91595 1.93242 1.91262 1.90941 1.89843 1.89455 1.91189 1.94006 1.92737 1.89145 1.89504 1.89710 3.02761 0.77917 -1.02670 1.17295 -0.94484 -3.02345 -2.82557 1.28477 -0.93434 -1.36982 0.83147 3.09542 -3.14057 -1.02559 1.04673 -2.71853 -0.60633 1.45153 -3.03715 0.04891 1.15095 -2.99961 -0.88591 -1.93884 0.19378 2.30749 3.06731 -0.07062 -0.13316 3.01209 0.01461 -0.04775 3.08964 -3.10387 0.03392 0.06211 -3.08329 0.02007 -3.11723 3.13754 0.00024 3.11161 -0.02257 -0.00516 -3.13934 -3.13168 0.00561 0.00581 -3.14009 0.00405 -3.13688 3.13798 -0.00294 -0.00696 3.13654 3.13909 -0.00059 -1.06245 1.04751 3.13682 -3.13345 -1.02349 1.06582 0.99211 3.10207 -1.09180 -3.11188 -1.02209 1.08499 1.08392 -3.10948 -1.00239 -1.04485 1.04494 -3.13116 0.00204 -3.14145 -3.14021 -0.00053 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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2.06718 2.11668 2.09906 2.13477 2.19148 1.95693 2.13307 2.05636 2.09375 2.08457 2.07127 2.12732 2.08370 2.07050 2.12898 1.86606 1.89071 1.88298 1.95915 1.94665 1.91527 1.88254 1.90339 1.88133 1.94279 1.95417 1.89806 2.10088 2.09332 2.08899 2.10438 2.09063 2.08818 1.91599 1.93242 1.91261 1.90941 1.89844 1.89453 1.91188 1.94008 1.92738 1.89143 1.89503 1.89711 3.02763 0.77921 -1.02665 1.17301 -0.94483 -3.02340 -2.82587 1.28442 -0.93471 -1.36945 0.83189 3.09581 -3.14070 -1.02572 1.04656 -2.71856 -0.60636 1.45149 -3.03713 0.04888 1.15099 -2.99952 -0.88587 -1.93876 0.19392 2.30757 3.06737 -0.07058 -0.13315 3.01209 0.01462 -0.04777 3.08962 -3.10393 0.03387 0.06207 -3.08331 0.02011 -3.11720 3.13754 0.00024 3.11158 -0.02261 -0.00516 -3.13935 -3.13168 0.00561 0.00581 -3.14009 0.00404 -3.13688 3.13799 -0.00294 -0.00697 3.13653 3.13908 -0.00062 -1.06243 1.04754 3.13682 -3.13343 -1.02345 1.06582 0.99216 3.10213 -1.09178 -3.11189 -1.02211 1.08500 1.08388 -3.10953 -1.00242 -1.04483 1.04494 -3.13113 0.00206 -3.14144 -3.14020 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001366 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.958183e-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 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.12 1.854 1.9373 1.6016 1.6278 1.4589 1.4531 1.2171 1.3704 1.4553 1.4086 1.2591 1.3954 1.0855 1.089 1.4599 1.4035 1.3998 1.4039 1.3854 1.0827 1.3841 1.083 1.5121 1.0938 1.0912 1.5148 1.0928 1.094 1.4058 1.0836 1.0838 1.0907 1.0921 1.0938 1.0934 1.091 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.0902 113.0929 100.6936 105.8793 119.5988 115.7094 99.7511 122.6713 122.2744 113.5527 126.2245 120.1473 120.5969 120.2623 114.3782 109.5231 104.4009 107.9732 109.4282 111.1493 118.4407 121.2769 120.2676 122.3129 125.5634 112.1233 122.2164 117.8206 119.9625 119.4375 118.6742 121.8868 119.3873 118.6302 121.982 106.9167 108.3301 107.886 112.2517 111.5341 109.738 107.8599 109.0546 107.7918 111.3156 111.9656 108.7522 120.3713 119.9383 119.6904 120.5721 119.784 119.6438 109.7761 110.7197 109.585 109.4013 108.7719 108.5498 109.5431 111.1574 110.43 108.3718 108.5781 108.696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 173.4694 44.6434 -58.8255 67.2054 -54.1351 -173.2309 -161.8932 73.6122 -53.5336 -78.4852 47.6398 177.3547 -179.9414 -58.7619 59.973 -155.7603 -34.7402 83.1666 -174.0158 2.8022 65.9447 -171.8652 -50.7587 -111.0871 11.103 132.2095 175.7436 -4.0463 -7.6297 172.5803 0.8371 -2.736 177.0232 -177.8385 1.9433 3.5584 -176.6598 1.15 -178.6041 179.7677 0.0136 178.2823 -1.2929 -0.2956 -179.8707 -179.4319 0.3212 0.3329 -179.914 0.2322 -179.7297 179.7932 -0.1687 -0.3988 179.7105 179.8567 -0.0339 -60.8741 60.0176 179.7266 -179.5335 -58.6418 61.0671 56.8437 177.7354 -62.5556 -178.2976 -58.5617 62.1653 62.1043 -178.1599 -57.4328 -59.8654 59.8705 -179.4024 0.1171 -179.9921 -179.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485353093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 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0.4008956 0.1887754 0.1826421 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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.97D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.93D-07 NBFU= 580 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= 596 596 596 596 596 MxSgAt= 37 MxSgA2= 37. 1 1.97354376e+00 1.12259353e+00 4.89213043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 15 8 8 8 7 7 7 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 0.005316665 0.010332139 -0.005410503 0.014364489 0.002603767 0.007035264 -0.000265748 0.000294913 -0.004645204 -0.003128381 0.001549954 -0.005280693 -0.004194696 -0.007897818 -0.000710768 0.006170288 -0.013053871 -0.006426169 0.003572677 -0.004292659 -0.005096785 0.007767770 0.015419684 -0.009846304 -0.011726765 0.009120847 0.011599569 0.000690167 -0.002257384 -0.009553976 0.001779633 -0.003976930 -0.002127101 -0.005960110 -0.000440817 0.005892530 -0.002157841 0.000886158 0.002875860 0.001016341 -0.005134554 -0.000958000 -0.002607363 0.004428110 0.002498531 0.001189173 -0.010462876 0.004610964 -0.002156082 0.008021807 0.009047144 -0.002193754 -0.004057959 0.002402136 -0.003457437 0.000641735 0.003967961 -0.000403327 -0.002255121 -0.002715126 -0.002244613 -0.001675382 0.002043912 0.000143675 -0.001975605 0.002112608 -0.000257483 0.001187469 0.000221611 0.001303096 -0.000287387 -0.001238439 -0.000020906 0.001216226 0.000010859 0.001216289 0.001013407 0.000060572 -0.001923128 0.002239041 0.000475172 0.000553327 -0.000677580 -0.000470881 -0.000956814 0.000186472 -0.001812314 -0.000613982 -0.001274960 0.000713886 -0.001066008 0.000170533 0.001126425 -0.001846768 0.001404007 -0.000528156 0.001574192 0.001398719 -0.000938246 0.000237929 -0.002258093 0.001331244 -0.000312719 0.001867553 0.001743811 -0.000894660 -0.000410717 -0.001727481 0.001492874 -0.001592827 -0.000283914 0.015419684 0.004576052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1994.96553485924 -1994.96553518506 -0.000000325824 -1994.96553518178 0.000000003274 -1994.96553519069 -0.000000008909 -1994.96553519122 -0.000000000528 -1994.96553519146 -0.000000000244 -1994.96553519131 0.000000000154 -1994.96553519136 -0.000000000045 -1994.96553519 8 1.989910673528e+03 -9.367596961496e+03 3.051594602878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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) PT138879.800S Wed Sep 4 22:36:24 2024 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 S S P O O O N N N 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 0.405789 -0.272195 -0.479300 0.077343 -0.030578 -0.202739 0.428135 -0.187686 0.061035 -0.551820 1.046754 -0.734836 -0.103778 -0.284683 -0.208584 -0.177667 0.002254 -0.336367 -0.092843 -0.463079 -0.617629 0.264563 0.210550 0.150050 0.145895 0.190097 0.176949 0.189291 0.180923 0.138029 0.138795 0.168247 0.152178 0.141548 0.154944 0.161479 0.158934 -0.00000 -88.86863 -88.81073 -77.19264 -19.16343 -19.15903 -19.12375 -14.42646 -14.42106 -14.38099 -10.31242 -10.26173 -10.24878 -10.24094 -10.23532 -10.22502 -10.21796 -10.21668 -10.21558 -10.21478 -10.17630 -10.16525 -7.95519 -7.89851 -6.67473 -5.91905 -5.91527 -5.90890 -5.86286 -5.85531 -5.85493 -4.83706 -4.83637 -4.83474 -1.11864 -1.08526 -1.06822 -1.04274 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1.98446 1.99318 2.00218 2.01801 2.03533 2.04183 2.05837 2.06740 2.07481 2.07641 2.07997 2.11407 2.12343 2.13859 2.17238 2.18028 2.18262 2.19526 2.24491 2.26596 2.28058 2.28853 2.29973 2.30594 2.32618 2.33850 2.34290 2.34966 2.39510 2.41265 2.41592 2.45444 2.46760 2.47669 2.47843 2.49516 2.50037 2.52055 2.52567 2.52906 2.54469 2.57651 2.58273 2.59147 2.59622 2.60749 2.61610 2.64075 2.64231 2.65272 2.65935 2.67818 2.68404 2.69952 2.71675 2.71976 2.72373 2.73382 2.74926 2.75940 2.76440 2.76865 2.77651 2.78544 2.79381 2.80257 2.82094 2.84422 2.85223 2.86072 2.86611 2.87744 2.88118 2.89801 2.90359 2.90934 2.92249 2.92386 2.93021 2.94523 2.96469 2.99111 2.99583 3.01849 3.04750 3.07992 3.11206 3.13320 3.16499 3.17671 3.19335 3.22872 3.24515 3.27765 3.31495 3.34729 3.35453 3.36577 3.38921 3.43463 3.44415 3.46559 3.52109 3.53792 3.61079 3.62700 3.68151 3.77440 3.79636 3.81109 3.81319 3.81696 3.82272 3.82848 3.83273 3.85674 3.92267 3.95377 3.98816 3.99808 4.02045 4.03012 4.03836 4.06415 4.15108 4.20490 4.22480 4.23941 4.31853 4.58314 4.81138 4.84733 4.91540 5.12306 5.12854 5.15226 5.16946 5.23568 5.26176 5.48514 5.53665 5.67201 5.86310 7.17041 7.93041 7.99318 13.95878 13.98459 14.05853 17.35593 17.35666 17.37041 17.44970 17.48832 17.51555 23.62015 23.83593 23.85398 23.86251 23.91092 23.91221 23.92710 23.97645 23.98940 24.01864 24.07061 24.15341 35.43364 35.48959 35.68237 49.91622 49.93157 50.07559 163.30671 189.12084 189.19062 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 S S P O O O N N N 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 0.377567 -0.240503 -0.435040 0.070781 -0.052198 -0.211341 0.427763 -0.169833 0.070317 -0.548494 1.101678 -0.778513 -0.109454 -0.285815 -0.235068 -0.198458 0.002632 -0.359634 -0.087894 -0.478824 -0.616199 0.263237 0.210849 0.153001 0.147951 0.189126 0.190003 0.191650 0.179596 0.140410 0.141225 0.173054 0.153025 0.141356 0.156212 0.164436 0.161399 -0.00000 2.22992934e+00 1.02813141e+00 5.67394019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6679 2.6132 1.4422 6.4058 -146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018 -0.8050 -3.2348 4.0397 -3.5672 11.9076 1.1018 124.1719 40.0026 -23.2020 -8.3541 37.0004 24.1222 0.9266 1.7468 27.5815 -7.2741 -5472.0630 -1993.1343 -1656.2994 -87.3167 226.3622 -22.7565 2.4827 34.8771 -1.3025 -1237.3030 -1238.6096 -630.5602 23.7603 40.4869 4.3977 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1994.9655352 3.705E-9 5.224E-6 -5.0434214,-1.7155032,6.7589246,-1.0013248,-7.3439469,-1.3016277 C01 [X(C12H16N3O3P1S2)] -2.1205765 -1.0297533 0.8912566 -0.000011402 -0.000002837 -0.000012108 -0.000018190 -0.000004450 -0.000009794 0.000027418 -0.000001576 0.000012250 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7021,1.6378,-1.4819;3.9794,.5065,.755;2.2764,.142,-.0937;2.1041,-1.1755,-.988;1.0105,-.0408,.9132;-.8988,-1.5539,-1.3297;-.9356,.7474,-1.3015;-1.4474,1.9516,-.8942;-2.3443,2.0013,-.0118;.1841,.8731,-2.2225;-2.3678,-.4415,.1817;-1.3523,-.525,-.8639;-2.8176,.828,.5767;-2.8669,-1.5919,.8035;-3.7719,.9467,1.5996;2.0027,-2.5115,-.4108;.7379,.8912,1.9941;-3.804,-1.4664,1.8162;-4.2547,-.1957,2.214;1.8533,-3.4786,-1.5636;-.0664,.1582,3.0478;.4227,-.1176,-2.5968;-.0887,1.5449,-3.035;-2.5004,-2.5579,.4799;-4.1048,1.9366,1.8863;2.9061,-2.7024,.1756;1.1288,-2.5288,.2425;1.6856,1.2547,2.3993;.187,1.738,1.5744;-4.1926,-2.3514,2.3061;-4.988,-.1112,3.0076;.9467,-3.2473,-2.1242;2.7165,-3.4216,-2.2301;1.778,-4.4995,-1.1782;-.3134,.8444,3.8625;-.997,-.2315,2.6325;.51,-.6742,3.4567; Gaussian 16 GINC-DEPAZ08 ALCAMI Optimization Azinphos-ethyl CONF345 gas EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7021,1.6378,-1.4819;3.9794,.5065,.755;2.2764,.142,-.0937;2.1041,-1.1755,-.988;1.0105,-.0408,.9132;-.8988,-1.5539,-1.3297;-.9356,.7474,-1.3015;-1.4474,1.9516,-.8942;-2.3443,2.0013,-.0118;.1841,.8731,-2.2225;-2.3678,-.4415,.1817;-1.3523,-.525,-.8639;-2.8176,.828,.5767;-2.8669,-1.5919,.8035;-3.7719,.9467,1.5996;2.0027,-2.5115,-.4108;.7379,.8912,1.9941;-3.804,-1.4664,1.8162;-4.2547,-.1957,2.214;1.8533,-3.4786,-1.5635;-.0664,.1582,3.0478;.4227,-.1176,-2.5968;-.0887,1.5449,-3.035;-2.5004,-2.5579,.4799;-4.1048,1.9366,1.8863;2.9061,-2.7024,.1756;1.1288,-2.5288,.2425;1.6856,1.2547,2.3993;.187,1.738,1.5744;-4.1926,-2.3514,2.3061;-4.988,-.1112,3.0076;.9467,-3.2473,-2.1242;2.7165,-3.4216,-2.2301;1.778,-4.4995,-1.1782;-.3134,.8444,3.8625;-.997,-.2315,2.6325;.51,-.6742,3.4567; Optimization Azinphos-ethyl CONF345 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 16 16 16 14 14 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 2 2 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.12 1.854 1.9373 1.6016 1.6278 1.4589 1.4531 1.2171 1.3704 1.4553 1.4086 1.2591 1.3954 1.0855 1.089 1.4599 1.4035 1.3998 1.4039 1.3854 1.0827 1.3841 1.083 1.5121 1.0938 1.0912 1.5148 1.0928 1.094 1.4058 1.0836 1.0838 1.0907 1.0921 1.0938 1.0934 1.091 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.0902 113.0929 100.6936 105.8793 119.5988 115.7094 99.7511 122.6713 122.2744 113.5527 126.2245 120.1473 120.5969 120.2623 114.3782 109.5231 104.4009 107.9732 109.4282 111.1493 118.4407 121.2769 120.2676 122.3129 125.5634 112.1233 122.2164 117.8206 119.9625 119.4375 118.6742 121.8868 119.3873 118.6302 121.982 106.9167 108.3301 107.886 112.2517 111.5341 109.738 107.8599 109.0546 107.7918 111.3156 111.9656 108.7522 120.3713 119.9383 119.6904 120.5721 119.784 119.6438 109.7761 110.7197 109.585 109.4013 108.7719 108.5498 109.5431 111.1574 110.43 108.3718 108.5781 108.696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 31 173.4694 44.6434 -58.8255 67.2054 -54.1351 -173.2309 -161.8932 73.6122 -53.5336 -78.4852 47.6398 177.3547 -179.9414 -58.7619 59.973 -155.7603 -34.7402 83.1666 -174.0158 2.8022 65.9447 -171.8652 -50.7587 -111.0871 11.103 132.2095 175.7436 -4.0463 -7.6297 172.5803 0.8371 -2.736 177.0232 -177.8385 1.9433 3.5584 -176.6598 1.15 -178.6041 179.7677 0.0136 178.2823 -1.2929 -0.2956 -179.8707 -179.4319 0.3212 0.3329 -179.914 0.2322 -179.7297 179.7932 -0.1687 -0.3988 179.7105 179.8567 -0.0339 -60.8741 60.0176 179.7266 -179.5335 -58.6418 61.0671 56.8437 177.7354 -62.5556 -178.2976 -58.5617 62.1653 62.1043 -178.1599 -57.4328 -59.8654 59.8705 -179.4024 0.1171 -179.9921 -179.9209 -0.0301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00242 0.00280 0.00321 0.00482 0.00623 0.00722 0.00920 0.00966 0.01270 0.01393 0.01560 0.01770 0.01883 0.02133 0.02463 0.02542 0.02734 0.02748 0.02778 0.03207 0.04319 0.04383 0.04463 0.04511 0.04586 0.04633 0.04661 0.05056 0.05677 0.06440 0.06543 0.07892 0.09076 0.09517 0.09708 0.10579 0.10898 0.11101 0.11345 0.11936 0.12127 0.12301 0.12306 0.12421 0.12510 0.12678 0.13379 0.13558 0.13802 0.14102 0.15111 0.15930 0.16504 0.16603 0.16719 0.17561 0.18840 0.19328 0.19519 0.19693 0.20612 0.22722 0.22907 0.23174 0.24161 0.24371 0.25544 0.27097 0.27312 0.27992 0.28440 0.29339 0.30520 0.31347 0.31561 0.32803 0.33041 0.33477 0.33544 0.33601 0.33735 0.34054 0.34243 0.34437 0.34475 0.34724 0.34895 0.35607 0.35701 0.35804 0.36006 0.36222 0.36399 0.36748 0.38350 0.39008 0.40322 0.42265 0.43874 0.45274 0.46889 0.50446 0.61015 0.80453 1.08924 Angle between quadratic step and forces= 65.76 degrees. 1 2 0.00041352 0.00000013 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 4.00625 3.50362 3.66103 3.02667 3.07606 2.75694 2.74591 2.30006 2.58968 2.75015 2.66180 2.37939 2.63697 2.05136 2.05792 2.75880 2.65224 2.64515 2.65304 2.61804 2.04602 2.61560 2.04657 2.85747 2.06705 2.06209 2.86252 2.06518 2.06731 2.65649 2.04778 2.04806 2.06114 2.06376 2.06700 2.06629 2.06172 2.06352 1.76436 1.97384 1.75743 1.84794 2.08739 2.01951 1.74098 2.14102 2.13409 1.98187 2.20303 2.09697 2.10481 2.09897 1.99628 1.91154 1.82214 1.88449 1.90988 1.93992 2.06718 2.11668 2.09907 2.13476 2.19150 1.95692 2.13308 2.05636 2.09374 2.08458 2.07126 2.12733 2.08370 2.07049 2.12899 1.86605 1.89072 1.88297 1.95916 1.94664 1.91529 1.88251 1.90336 1.88132 1.94282 1.95417 1.89808 2.10087 2.09332 2.08899 2.10438 2.09062 2.08818 1.91595 1.93242 1.91262 1.90941 1.89843 1.89455 1.91189 1.94006 1.92737 1.89145 1.89504 1.89710 3.02761 0.77917 -1.02670 1.17295 -0.94484 -3.02345 -2.82557 1.28477 -0.93434 -1.36982 0.83147 3.09542 -3.14057 -1.02559 1.04673 -2.71853 -0.60633 1.45153 -3.03715 0.04891 1.15095 -2.99961 -0.88591 -1.93884 0.19378 2.30749 3.06731 -0.07062 -0.13316 3.01209 0.01461 -0.04775 3.08964 -3.10387 0.03392 0.06211 -3.08329 0.02007 -3.11723 3.13754 0.00024 3.11161 -0.02257 -0.00516 -3.13934 -3.13168 0.00561 0.00581 -3.14009 0.00405 -3.13688 3.13798 -0.00294 -0.00696 3.13654 3.13909 -0.00059 -1.06245 1.04751 3.13682 -3.13345 -1.02349 1.06582 0.99211 3.10207 -1.09180 -3.11188 -1.02209 1.08499 1.08392 -3.10948 -1.00239 -1.04485 1.04494 -3.13116 0.00204 -3.14145 -3.14021 -0.00053 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00002 0.00003 0.00006 -0.00005 -0.00002 -0.00005 -0.00006 0.00003 0.00002 0.00008 0.00007 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00006 0.00005 0.00002 0.00011 0.00010 0.00008 0.00006 0.00005 0.00003 0.00012 0.00011 0.00009 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00009 -0.00008 0.00000 0.00003 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00003 0.00004 -0.00001 -0.00006 0.00000 -0.00000 0.00002 -0.00006 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00005 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00000 0.00000 0.00001 0.00009 0.00007 0.00006 0.00003 -0.00001 0.00000 -0.00033 -0.00037 -0.00039 0.00060 0.00059 0.00061 -0.00026 -0.00028 -0.00030 0.00020 0.00022 0.00020 -0.00001 0.00001 0.00016 0.00022 0.00016 0.00015 0.00021 0.00015 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00006 -0.00005 -0.00002 -0.00005 -0.00006 0.00003 0.00002 0.00008 0.00007 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00001 0.00006 0.00005 0.00002 0.00011 0.00010 0.00008 0.00006 0.00005 0.00003 0.00012 0.00011 0.00009 0.00000 0.00000 0.00001 0.00001 4.00631 3.50353 3.66095 3.02667 3.07609 2.75694 2.74589 2.30005 2.58969 2.75017 2.66178 2.37939 2.63698 2.05136 2.05792 2.75881 2.65223 2.64515 2.65303 2.61804 2.04602 2.61560 2.04657 2.85746 2.06705 2.06209 2.86252 2.06519 2.06730 2.65648 2.04778 2.04806 2.06113 2.06376 2.06700 2.06629 2.06173 2.06351 1.76438 1.97388 1.75742 1.84788 2.08740 2.01950 1.74101 2.14096 2.13401 1.98186 2.20303 2.09697 2.10482 2.09897 1.99633 1.91157 1.82213 1.88447 1.90984 1.93990 2.06718 2.11668 2.09906 2.13477 2.19149 1.95692 2.13307 2.05636 2.09375 2.08458 2.07126 2.12732 2.08370 2.07050 2.12898 1.86606 1.89071 1.88299 1.95914 1.94665 1.91527 1.88252 1.90340 1.88133 1.94282 1.95416 1.89805 2.10088 2.09331 2.08899 2.10438 2.09062 2.08818 1.91598 1.93241 1.91262 1.90940 1.89844 1.89453 1.91193 1.94002 1.92737 1.89144 1.89505 1.89711 3.02770 0.77924 -1.02664 1.17298 -0.94484 -3.02345 -2.82590 1.28440 -0.93473 -1.36923 0.83207 3.09604 -3.14083 -1.02587 1.04643 -2.71833 -0.60611 1.45173 -3.03715 0.04892 1.15111 -2.99939 -0.88574 -1.93869 0.19400 2.30764 3.06729 -0.07066 -0.13316 3.01207 0.01462 -0.04774 3.08966 -3.10384 0.03398 0.06206 -3.08331 0.02002 -3.11729 3.13756 0.00025 3.11169 -0.02250 -0.00516 -3.13935 -3.13171 0.00559 0.00579 -3.14010 0.00404 -3.13689 3.13798 -0.00295 -0.00695 3.13655 3.13909 -0.00059 -1.06244 1.04752 3.13680 -3.13342 -1.02346 1.06582 0.99217 3.10212 -1.09178 -3.11177 -1.02199 1.08507 1.08398 -3.10943 -1.00236 -1.04473 1.04505 -3.13107 0.00205 -3.14145 -3.14020 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001574 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199776e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.12 1.854 1.9373 1.6016 1.6278 1.4589 1.4531 1.2171 1.3704 1.4553 1.4086 1.2591 1.3954 1.0855 1.089 1.4599 1.4035 1.3998 1.4039 1.3854 1.0827 1.3841 1.083 1.5121 1.0938 1.0912 1.5148 1.0928 1.094 1.4058 1.0836 1.0838 1.0907 1.0921 1.0938 1.0934 1.091 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.0902 113.0929 100.6936 105.8793 119.5988 115.7094 99.7511 122.6713 122.2744 113.5527 126.2245 120.1473 120.5969 120.2623 114.3782 109.5231 104.4009 107.9732 109.4282 111.1493 118.4407 121.2769 120.2676 122.3129 125.5634 112.1233 122.2164 117.8206 119.9625 119.4375 118.6742 121.8868 119.3873 118.6302 121.982 106.9167 108.3301 107.886 112.2517 111.5341 109.738 107.8599 109.0546 107.7918 111.3156 111.9656 108.7522 120.3713 119.9383 119.6904 120.5721 119.784 119.6438 109.7761 110.7197 109.585 109.4013 108.7719 108.5498 109.5431 111.1574 110.43 108.3718 108.5781 108.696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 173.4694 44.6434 -58.8255 67.2054 -54.1351 -173.2309 -161.8932 73.6122 -53.5336 -78.4852 47.6398 177.3547 -179.9414 -58.7619 59.973 -155.7603 -34.7402 83.1666 -174.0158 2.8022 65.9447 -171.8652 -50.7587 -111.0871 11.103 132.2095 175.7436 -4.0463 -7.6297 172.5803 0.8371 -2.736 177.0232 -177.8385 1.9433 3.5584 -176.6598 1.15 -178.6041 179.7677 0.0136 178.2823 -1.2929 -0.2956 -179.8707 -179.4319 0.3212 0.3329 -179.914 0.2322 -179.7297 179.7932 -0.1687 -0.3988 179.7105 179.8567 -0.0339 -60.8741 60.0176 179.7266 -179.5335 -58.6418 61.0671 56.8437 177.7354 -62.5556 -178.2976 -58.5617 62.1653 62.1043 -178.1599 -57.4328 -59.8654 59.8705 -179.4024 0.1171 -179.9921 -179.9209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 926 603 90 90 2331.1758218142 37 37 37 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 -0.0496719149 0.000000 3.386677 0.000000 2.120015 1.937334 0.000000 2.884414 3.063288 1.601643 0.000000 3.005421 3.023078 1.627781 2.469425 0.000000 4.120062 5.691073 3.806043 3.045946 3.311402 0.000000 2.789768 5.333335 3.484603 3.610519 3.051797 2.301810 0.000000 3.219210 5.853061 4.216921 4.732980 3.643873 3.574860 1.370400 0.000000 4.320492 6.543077 4.981456 5.552821 4.034970 4.057846 2.284715 1.259121 0.000000 1.854033 4.837745 3.073114 3.067042 3.369075 2.803611 1.455318 2.364279 3.543045 0.000000 4.863585 6.443129 4.688772 4.680284 3.479701 2.383195 2.379957 2.780528 2.450557 3.744368 0.000000 3.793246 5.666718 3.769029 3.519325 2.995852 1.217137 1.408563 2.478601 2.844679 2.482141 1.459896 0.000000 5.032047 6.806968 5.183546 5.539494 3.939885 3.604091 2.660066 2.302936 1.395424 4.104651 1.403502 2.460234 0.000000 6.043970 7.160840 5.501355 5.300419 4.177569 2.902628 3.692307 4.177747 3.721450 4.953947 1.399754 2.492483 2.430959 0.000000 6.319604 7.809563 6.332161 6.762178 4.931276 4.805031 4.062049 3.554114 2.397257 5.501264 2.430848 3.753499 1.403929 2.810213 0.000000 4.295801 3.791405 2.686338 1.458909 2.973468 3.190617 4.477428 5.661828 6.278639 4.247873 4.872078 3.925254 5.946658 5.102293 7.024719 0.000000 3.683739 3.491514 2.699462 3.876974 1.453074 4.439056 3.698980 3.773921 3.841426 4.252891 3.834869 3.813481 3.828203 4.536301 4.527349 4.354494 0.000000 7.129531 8.099370 6.573097 6.546321 5.101663 4.282985 4.779984 4.958060 4.183012 6.139152 2.405165 3.752284 2.788079 1.385406 2.423056 6.306297 5.120439 0.000000 7.246025 8.391812 6.935044 7.186662 5.425735 5.066008 4.925891 4.706656 3.664829 6.366181 2.784111 4.243302 2.407049 2.421746 1.384114 7.169928 5.114298 1.405755 0.000000 5.119273 5.077144 3.930450 2.387195 4.320039 3.366456 5.070088 6.389843 7.075119 4.707142 5.485186 4.414668 6.704062 5.607374 7.825035 1.512106 5.744235 6.890274 7.896502 0.000000 5.082854 4.663405 3.918939 4.772651 2.399184 4.773532 4.474263 4.545630 4.236443 5.324491 3.724299 4.173889 3.758214 3.992776 4.055771 4.834323 1.514779 4.257407 4.285099 6.178693 0.000000 2.441516 4.926863 3.125596 2.556267 3.559723 2.327100 2.066711 3.267750 4.339192 1.085533 3.951206 2.513957 4.633068 4.955579 6.028063 3.606349 4.711045 6.257737 6.710356 3.796143 5.672522 0.000000 2.372270 5.656119 4.026581 4.049567 4.394410 3.628638 2.087630 2.567979 3.799380 1.089003 4.414340 3.254936 4.583112 5.682564 5.949997 5.264449 5.138347 6.812092 6.923634 5.583193 6.238896 1.793695 0.000000 6.254061 7.173135 5.516891 5.026701 4.341611 2.616791 4.067801 4.830407 4.588352 5.126530 2.141482 2.693833 3.402083 1.082705 3.892668 4.590569 4.967455 2.162478 3.415373 4.896692 4.460402 4.895548 5.916378 0.000000 6.719698 8.287337 6.918166 7.516519 5.569912 5.727530 4.649710 3.846153 2.589680 6.033945 3.402664 4.604223 2.144985 3.892948 1.082997 7.897098 4.955493 3.417002 2.162532 8.759262 4.562968 6.694535 6.364044 4.975207 0.000000 4.799363 3.432881 2.925660 2.080535 3.349821 4.249983 5.370452 6.462006 7.051761 5.093496 5.738113 4.894476 6.736898 5.912323 7.742067 1.093835 4.574066 7.017481 7.855986 2.176142 5.026821 4.531520 6.108689 5.416998 8.579072 0.000000 4.545637 4.195465 2.926311 2.072926 2.579545 2.744703 4.168875 5.291844 5.714016 4.305973 4.072729 3.375727 5.191769 4.142291 6.159404 1.091210 3.862358 5.285644 6.189759 2.165295 4.064340 3.791360 5.368365 3.637077 7.073445 1.787014 0.000000 3.900124 2.919796 2.793206 4.189843 2.083889 5.335968 4.563305 4.598728 4.755117 4.874538 4.921810 4.800415 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4.659595 4.397001 7.268070 1.093431 6.571952 6.936612 5.272622 4.412920 6.044705 5.153982 2.510984 2.506870 5.261545 4.847268 7.360037 8.031119 7.638070 0.000000 5.263784 5.369763 4.276275 4.859668 2.649982 4.178167 4.054369 4.172043 3.713902 5.117219 2.815922 3.526566 2.943352 2.948271 3.186655 4.843384 2.162834 3.173407 3.284660 6.022832 1.091015 5.419810 6.008356 3.507959 3.862122 5.232243 3.938183 3.075584 2.529877 3.848669 4.010347 5.958084 6.900114 6.359098 1.771412 0.000000 5.581825 4.553086 4.048675 4.748534 2.668584 5.066382 5.172172 5.445809 5.228450 5.895257 4.365956 4.707217 4.650192 4.391471 4.940711 4.534499 2.154461 4.682872 4.947287 5.905264 1.091966 6.079737 6.886597 4.633761 5.529867 4.541040 3.762197 2.494152 3.076748 5.123559 5.544916 6.160988 6.690059 6.141931 1.774481 1.773830 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9373,-1.4746,-1.4529;-3.6172,-1.0629,1.4588;-2.2046,-.3633,.3326;-2.3245,1.1212,-.2564;-.7333,-.2683,1.0225;.4725,1.8584,-1.2111;.6171,-.3836,-1.7119;1.2687,-1.5892,-1.7208;2.3621,-1.7312,-1.1128;-.6937,-.4263,-2.3427;2.3259,.6085,-.3851;1.0748,.8055,-1.1113;2.9173,-.6641,-.4055;2.9155,1.6489,.3423;4.105,-.8969,.306;-2.1386,2.3121,.5657;-.1532,-1.3722,1.7683;4.0843,1.4101,1.0467;4.6774,.1357,1.0284;-2.3308,3.5069,-.3409;.8598,-.7972,2.7366;-1.0634,.5917,-2.416;-.6073,-.8848,-3.3267;2.4362,2.6198,.3419;4.5435,-1.8866,.2741;-2.8703,2.2867,1.3783;-1.1287,2.2804,.9779;-.9493,-1.9039,2.2955;.3095,-2.0548,1.0494;4.5454,2.2085,1.6161;5.5917,-.0381,1.5838;-1.5877,3.4879,-1.1391;-3.3319,3.5038,-.7772;-2.2051,4.4282,.2352;1.3363,-1.6093,3.2925;1.6356,-.2395,2.2099;.3704,-.1289,3.4481; 0.4008956 0.1887754 0.1826421 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= 582 RedAO= T EigKep= 1.97D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.93D-07 NBFU= 580 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= 597 596 596 596 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.96553519145 -1994.96553519148 -0.000000000038 -1994.96553519 2 1.989910673303e+03 -9.367596960594e+03 3.051594602200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11419 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.72% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 3.15D+02 5.87D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 1.00D+02 1.34D+00. 111 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 8.02D-01 1.04D-01. 111 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 5.18D-03 6.03D-03. 111 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 2.16D-05 4.41D-04. 102 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 4.52D-08 1.70D-05. 49 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 6.00D-11 5.61D-07. 3 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 7.79D-14 2.50D-08. 1 vectors produced by pass 8 Test12= 4.41D-14 1.00D-09 XBig12= 1.07D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 710 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.160 3.963 221.818 20.994 8.733 206.946 412.290 0.578 384.506 40.286 22.565 345.425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77119.600S Thu Sep 5 01:19:50 2024 -88.86863 -88.81073 -77.19264 -19.16343 -19.15903 -19.12375 -14.42646 -14.42106 -14.38099 -10.31242 -10.26173 -10.24878 -10.24094 -10.23532 -10.22502 -10.21796 -10.21668 -10.21558 -10.21478 -10.17630 -10.16525 -7.95519 -7.89851 -6.67473 -5.91905 -5.91527 -5.90890 -5.86286 -5.85531 -5.85493 -4.83706 -4.83637 -4.83474 -1.11864 -1.08526 -1.06822 -1.04274 -0.96566 -0.90492 -0.82127 -0.81950 -0.80139 -0.78115 -0.76905 -0.73795 -0.72241 -0.70521 -0.66855 -0.65206 -0.64254 -0.63568 -0.60418 -0.57753 -0.56291 -0.53418 -0.53340 -0.52030 -0.50952 -0.49426 -0.49186 -0.48414 -0.47947 -0.47072 -0.46030 -0.45621 -0.43974 -0.43072 -0.42263 -0.41729 -0.41393 -0.41013 -0.40638 -0.40224 -0.39382 -0.38431 -0.38206 -0.37584 -0.36817 -0.35074 -0.34897 -0.32217 -0.32094 -0.31359 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163.30671 189.12084 189.19062 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 S S P O O O N N N 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 0.377567 -0.240502 -0.435040 0.070781 -0.052198 -0.211341 0.427763 -0.169833 0.070317 -0.548494 1.101678 -0.778513 -0.109454 -0.285815 -0.235068 -0.198458 0.002632 -0.359633 -0.087894 -0.478824 -0.616199 0.263237 0.210849 0.153001 0.147951 0.189126 0.190003 0.191650 0.179596 0.140410 0.141225 0.173054 0.153025 0.141356 0.156212 0.164436 0.161399 -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 20 21 S S P O O O N N N C C C C C C C C C C C C 0.377567 -0.240502 -0.435040 0.070781 -0.052198 -0.211341 0.427763 -0.169833 0.070317 -0.074409 1.101678 -0.778513 -0.109454 -0.132814 -0.087116 0.180671 0.373878 -0.219224 0.053331 -0.011389 -0.134153 0.00000 2.22992970e+00 1.02813096e+00 5.67394789e-01 2.83160334e+02 3.96315174e+00 2.21817815e+02 2.09944545e+01 8.73277229e+00 2.06946469e+02 -4.6272 -0.0014 -0.0008 0.0012 1.3580 3.1716 28.3148 36.7306 49.8680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3061 36.7300 49.8665 65.4590 73.1527 78.3939 81.8031 94.2789 105.6323 129.2849 131.9475 144.3038 166.5274 213.0666 232.5369 236.0330 254.4839 263.4641 284.5817 303.5545 324.7393 327.8948 349.8865 372.4421 397.1728 431.2754 443.9117 460.2978 485.6783 506.9118 526.5609 565.5241 598.6071 631.0767 644.8915 675.5143 700.2275 714.5733 768.7144 784.1580 785.9039 794.9534 798.1366 828.5642 829.8871 874.9917 900.3245 907.5634 945.7208 969.9941 986.3821 992.9223 1016.1601 1031.7855 1046.7176 1047.6902 1058.4597 1119.6171 1125.2901 1131.1412 1174.6144 1179.6101 1179.9758 1204.2323 1241.4823 1280.9069 1308.2720 1309.2310 1313.4482 1314.3044 1333.2448 1367.8451 1396.3142 1400.3565 1424.6801 1427.0594 1461.8803 1483.0365 1483.1569 1489.4634 1493.2445 1502.5622 1504.5045 1512.2560 1521.7828 1548.9309 1612.6682 1646.1089 1747.7559 3034.8576 3036.5072 3038.4822 3041.0828 3082.0201 3093.7653 3096.8072 3104.8845 3106.0423 3125.1138 3129.4069 3173.7223 3180.7519 3187.1210 3200.2380 3204.5165 6.7158 5.0521 5.1607 3.7794 2.7724 2.6778 3.0432 3.4586 3.6237 6.8952 7.1105 5.3458 4.3825 5.2793 3.6856 2.2769 1.5311 2.1894 3.6334 3.4156 3.5988 8.2411 6.0299 3.8506 6.2566 3.4538 6.1303 5.3273 6.1774 8.0390 8.9241 8.9708 8.0254 5.2682 10.3805 4.8886 4.5939 6.6025 4.6951 5.1168 4.3884 2.8143 2.2201 1.1152 1.1072 2.3926 1.4480 4.2843 3.2255 3.5774 7.2071 1.3702 1.3132 4.0298 2.9943 2.6632 3.2052 2.0228 2.0329 2.0095 1.5019 1.5021 1.4770 1.7582 3.0814 2.0986 1.4621 1.2015 1.1580 1.8346 1.4166 7.3251 1.2093 1.2077 1.2993 1.2964 1.0926 1.0486 1.0397 2.4650 2.7682 1.0536 1.0572 1.0808 1.0896 7.0261 7.0818 6.0254 12.1336 1.0378 1.0556 1.0380 1.0585 1.1082 1.1045 1.0612 1.1009 1.1001 1.1025 1.1044 1.0875 1.1062 1.0909 1.0943 1.0959 0.0032 0.0040 0.0076 0.0095 0.0087 0.0097 0.0120 0.0181 0.0238 0.0679 0.0729 0.0656 0.0716 0.1412 0.1174 0.0747 0.0584 0.0895 0.1734 0.1854 0.2236 0.5220 0.4349 0.3147 0.5815 0.3785 0.7117 0.6650 0.8585 1.2171 1.4578 1.6904 1.6943 1.2362 2.5435 1.3143 1.3271 1.9863 1.6346 1.8538 1.5970 1.0478 0.8332 0.4511 0.4493 1.0793 0.6916 2.0791 1.6997 1.9832 4.1314 0.7959 0.7989 2.5276 1.9329 1.7223 2.1157 1.4940 1.5167 1.5149 1.2209 1.2314 1.2117 1.5023 2.7982 2.0287 1.4744 1.2134 1.1770 1.8672 1.4836 8.0749 1.3891 1.3953 1.5538 1.5555 1.3758 1.3588 1.3475 3.2220 3.6367 1.4015 1.4099 1.4563 1.4867 9.9318 10.8513 9.6195 21.8374 5.6318 5.7344 5.6464 5.7676 6.2022 6.2288 5.9961 6.2530 6.2534 6.3438 6.3725 6.4537 6.5942 6.5289 6.6033 6.6307 0.4989 0.4664 0.3169 1.0954 1.1647 2.7291 0.8661 2.4501 0.4231 2.1116 2.4187 0.3920 0.9574 1.6036 3.7718 0.6532 1.6217 2.9917 7.1978 3.2053 4.4743 1.3106 4.8238 7.3166 17.5700 0.4428 1.7078 5.6328 4.3332 8.9005 36.8518 15.4276 0.4736 11.7025 131.8855 10.0191 46.1501 3.9372 82.8845 33.6399 54.3247 37.3328 113.8115 2.5177 1.2053 9.4380 0.8142 51.4730 141.6921 150.9941 10.7852 1.7023 0.1310 242.9078 62.4420 30.4411 126.8152 6.2022 7.9178 3.0641 3.5057 5.1692 12.4977 29.1611 5.2093 79.0230 23.6352 5.1542 10.2793 43.2301 13.0211 24.8478 1.8172 0.2015 14.3408 14.5293 26.6662 4.6673 7.9649 15.5469 7.4966 0.1961 3.2660 2.9627 5.3404 25.8583 7.5457 12.6348 381.5097 20.1799 11.5572 13.9342 24.3027 3.7847 3.8889 5.3712 16.0226 22.7117 16.4972 16.9054 2.5379 4.2080 5.7425 1.7709 5.7966 0.03 -0.01 0.03 -0.12 -0.02 -0.06 -0.09 0.01 0.00 -0.10 -0.01 -0.02 -0.12 0.05 0.07 0.01 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Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.2504609999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Azinphos-ethyl CONF345 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 16 16 16 14 14 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 2 2 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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2.141482 2.693833 3.402083 1.082705 3.892668 4.590569 4.967455 2.162478 3.415373 4.896692 4.460402 4.895548 5.916378 0.000000 6.719698 8.287337 6.918166 7.516519 5.569912 5.727530 4.649710 3.846153 2.589680 6.033945 3.402664 4.604223 2.144985 3.892948 1.082997 7.897098 4.955493 3.417002 2.162532 8.759262 4.562968 6.694535 6.364044 4.975207 0.000000 4.799363 3.432881 2.925660 2.080535 3.349821 4.249983 5.370452 6.462006 7.051761 5.093496 5.738113 4.894476 6.736898 5.912323 7.742067 1.093835 4.574066 7.017481 7.855986 2.176142 5.026821 4.531520 6.108689 5.416998 8.579072 0.000000 4.545637 4.195465 2.926311 2.072926 2.579545 2.744703 4.168875 5.291844 5.714016 4.305973 4.072729 3.375727 5.191769 4.142291 6.159404 1.091210 3.862358 5.285644 6.189759 2.165295 4.064340 3.791360 5.368365 3.637077 7.073445 1.787014 0.000000 3.900124 2.919796 2.793206 4.189843 2.083889 5.335968 4.563305 4.598728 4.755117 4.874538 4.921810 4.800415 4.876768 5.601289 5.524301 4.709692 1.092847 6.154634 6.117582 6.175454 2.166189 5.332845 5.723970 5.978442 5.852961 4.700318 4.390546 0.000000 3.412713 4.070658 3.113723 4.327794 2.068732 4.522120 3.242264 2.968298 2.998853 3.894191 3.635465 3.665465 3.294162 4.583544 4.037253 5.029514 1.093975 5.123945 4.886428 6.311599 2.175094 4.571434 4.621656 5.184090 4.307749 5.391424 4.568058 1.777575 0.000000 8.062867 8.795173 7.336464 7.202988 5.860975 4.970282 5.764125 6.024438 5.266445 7.075396 3.389849 4.631608 3.871670 2.142918 3.399105 6.766750 5.909449 1.083637 2.158579 7.266152 4.886017 7.094374 7.781378 2.498224 4.309408 7.419852 5.710300 6.896741 6.036515 0.000000 8.244486 9.266587 7.902722 8.209494 6.353988 6.133060 5.977197 5.658146 4.535290 7.421153 3.867853 5.327043 3.391425 3.398422 2.140243 8.143485 5.900656 2.158203 1.083786 8.890278 4.929056 7.790091 7.953478 4.308537 2.496173 8.777895 7.134851 6.838986 5.679267 2.478542 0.000000 4.984708 5.619444 4.168760 2.631183 4.417132 2.627675 4.491968 5.854381 6.545307 4.191500 4.916852 3.779550 6.170302 5.084797 7.329472 2.142931 5.842187 6.423916 7.428768 1.090708 6.274807 3.208323 4.986687 4.374787 8.274928 3.070032 2.479964 6.424603 6.253798 6.844116 8.449267 0.000000 5.214040 5.092755 4.178210 2.638736 4.921410 4.167642 5.619678 6.927798 7.742130 4.985665 6.367690 5.178039 7.520850 6.612464 8.709043 2.155834 6.352887 7.919053 8.874340 1.092092 6.958167 4.038853 5.760477 5.941851 9.601307 2.518048 3.071026 6.660472 6.891605 8.334109 9.886882 1.781480 0.000000 6.145283 5.800342 4.792535 3.345445 4.984259 3.983063 5.908403 7.218130 7.785570 5.700489 5.958575 5.069003 7.251316 5.827231 8.257046 2.142829 6.340762 7.023143 8.150064 1.093812 6.554041 4.801126 6.592973 4.982336 9.242423 2.516970 2.514610 6.776267 7.001066 7.238958 9.086051 1.775923 1.774578 0.000000 5.766673 5.310257 4.780337 5.783776 3.351841 5.749224 5.202257 5.013789 4.524818 6.105402 4.407102 5.029233 4.131388 4.670501 4.134307 5.906565 2.144357 4.659595 4.397001 7.268070 1.093431 6.571952 6.936612 5.272622 4.412920 6.044705 5.153982 2.510984 2.506870 5.261545 4.847268 7.360037 8.031119 7.638070 0.000000 5.263784 5.369763 4.276275 4.859668 2.649982 4.178167 4.054369 4.172043 3.713902 5.117219 2.815922 3.526566 2.943352 2.948271 3.186655 4.843384 2.162834 3.173407 3.284660 6.022832 1.091015 5.419810 6.008356 3.507959 3.862122 5.232243 3.938183 3.075584 2.529877 3.848669 4.010347 5.958084 6.900114 6.359098 1.771412 0.000000 5.581825 4.553086 4.048675 4.748534 2.668584 5.066382 5.172172 5.445809 5.228450 5.895257 4.365956 4.707217 4.650192 4.391471 4.940711 4.534499 2.154461 4.682872 4.947287 5.905264 1.091966 6.079737 6.886597 4.633761 5.529867 4.541040 3.762197 2.494152 3.076748 5.123559 5.544916 6.160988 6.690059 6.141931 1.774481 1.773830 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9373,-1.4746,-1.4529;-3.6172,-1.0629,1.4588;-2.2046,-.3633,.3326;-2.3245,1.1212,-.2564;-.7333,-.2683,1.0225;.4725,1.8584,-1.2111;.6171,-.3836,-1.7119;1.2687,-1.5892,-1.7208;2.3621,-1.7312,-1.1128;-.6937,-.4263,-2.3427;2.3259,.6085,-.3851;1.0748,.8055,-1.1113;2.9173,-.6641,-.4055;2.9155,1.6489,.3423;4.105,-.8969,.306;-2.1386,2.3121,.5657;-.1532,-1.3722,1.7683;4.0843,1.4101,1.0467;4.6774,.1357,1.0284;-2.3308,3.5069,-.3409;.8598,-.7972,2.7366;-1.0634,.5917,-2.416;-.6073,-.8848,-3.3267;2.4362,2.6198,.3419;4.5435,-1.8866,.2741;-2.8703,2.2867,1.3783;-1.1287,2.2804,.9779;-.9493,-1.9039,2.2955;.3095,-2.0548,1.0494;4.5454,2.2085,1.6161;5.5917,-.0381,1.5838;-1.5877,3.4879,-1.1391;-3.3319,3.5038,-.7772;-2.2051,4.4282,.2352;1.3363,-1.6093,3.2925;1.6356,-.2395,2.2099;.3704,-.1289,3.4481; 0.4008956 0.1887754 0.1826421 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= 582 RedAO= T EigKep= 1.97D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.93D-07 NBFU= 580 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.96553519154 -1994.96553519 1 1.989910673529e+03 -9.367596958011e+03 3.051594599392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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. 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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 S S P O O O N N N 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 0.377567 -0.240502 -0.435040 0.070781 -0.052198 -0.211341 0.427763 -0.169833 0.070317 -0.548494 1.101678 -0.778513 -0.109454 -0.285815 -0.235068 -0.198458 0.002632 -0.359633 -0.087894 -0.478824 -0.616199 0.263237 0.210849 0.153001 0.147951 0.189126 0.190003 0.191650 0.179596 0.140410 0.141225 0.173054 0.153025 0.141356 0.156212 0.164436 0.161399 -0.00000 5.6679 2.6132 1.4422 6.4058 -146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018 -0.8050 -3.2348 4.0397 -3.5672 11.9076 1.1018 124.1720 40.0026 -23.2020 -8.3541 37.0003 24.1222 0.9266 1.7468 27.5815 -7.2741 -5472.0628 -1993.1342 -1656.2994 -87.3167 226.3622 -22.7565 2.4827 34.8771 -1.3025 -1237.3030 -1238.6096 -630.5602 23.7604 40.4869 4.3977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Azinphos-ethyl CONF345 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1994.9655352 RMSD=2.733e-09 Dipole=-2.1205769,-1.029753,0.8912576 Quadrupole=-5.0434169,-1.7155048,6.7589217,-1.001326,-7.3439499,-1.3016265 PG=C01 [X(C12H16N3O3P1S2)] 0 1.7020822632 1.6377796791 -1.4819075677 0 3.9793995755 0.5065280821 0.7549828143 0 2.2764033012 0.1419964999 -0.093652562 0 2.1041485048 -1.1754523787 -0.9880338129 0 1.0105019117 -0.0408424738 0.9131916757 0 -0.8988211361 -1.5539339386 -1.329668333 0 -0.9356226956 0.7474090691 -1.3014690125 0 -1.447418361 1.9516320133 -0.8941507268 0 -2.3443174821 2.0013377202 -0.0118314923 0 0.1841371091 0.8730564957 -2.2225022151 0 -2.3677711406 -0.4414542201 0.181685692 0 -1.3523069626 -0.5249578394 -0.8638551215 0 -2.8176369819 0.8279592741 0.5766909529 0 -2.8669062815 -1.5918934129 0.8035101058 0 -3.7718650618 0.9467231408 1.5996079382 0 2.0027089359 -2.5114743145 -0.4108242789 0 0.7379185747 0.8911818839 1.9941410378 0 -3.8039890798 -1.4664216828 1.8161705073 0 -4.254714355 -0.1957052884 2.2140065474 0 1.8532600648 -3.4786096883 -1.5635503262 0 -0.0664458991 0.1581731653 3.0478251777 0 0.4227406867 -0.117562342 -2.5968333417 0 -0.088742236 1.5448967177 -3.0349639909 0 -2.5003692535 -2.5579158548 0.4799340199 0 -4.1048492313 1.9365872524 1.8862676375 0 2.9061406844 -2.7023743209 0.1755569222 0 1.1288301777 -2.5288464265 0.2424547126 0 1.6855653186 1.2546541539 2.3993179878 0 0.1870050824 1.7380025951 1.574415101 0 -4.1925761371 -2.3514234767 2.3061109724 0 -4.9879689746 -0.1112381278 3.0076027655 0 0.946688223 -3.2473214209 -2.1241545335 0 2.71645273 -3.4216114666 -2.2301203673 0 1.7779942432 -4.4995251697 -1.1782058284 0 -0.3133673519 0.8443798909 3.8625288242 0 -0.9970168084 -0.2314854045 2.6324734793 0 0.5099758645 -0.6742451695 3.4567356905 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7021,1.6378,-1.4819;3.9794,.5065,.755;2.2764,.142,-.0937;2.1041,-1.1755,-.988;1.0105,-.0408,.9132;-.8988,-1.5539,-1.3297;-.9356,.7474,-1.3015;-1.4474,1.9516,-.8942;-2.3443,2.0013,-.0118;.1841,.8731,-2.2225;-2.3678,-.4415,.1817;-1.3523,-.525,-.8639;-2.8176,.828,.5767;-2.8669,-1.5919,.8035;-3.7719,.9467,1.5996;2.0027,-2.5115,-.4108;.7379,.8912,1.9941;-3.804,-1.4664,1.8162;-4.2547,-.1957,2.214;1.8533,-3.4786,-1.5635;-.0664,.1582,3.0478;.4227,-.1176,-2.5968;-.0887,1.5449,-3.035;-2.5004,-2.5579,.4799;-4.1048,1.9366,1.8863;2.9061,-2.7024,.1756;1.1288,-2.5288,.2425;1.6856,1.2547,2.3993;.187,1.738,1.5744;-4.1926,-2.3514,2.3061;-4.988,-.1112,3.0076;.9467,-3.2473,-2.1242;2.7165,-3.4216,-2.2301;1.778,-4.4995,-1.1782;-.3134,.8444,3.8625;-.997,-.2315,2.6325;.51,-.6742,3.4567; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Azinphos-ethyl CONF345 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 16 16 16 14 14 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 2 2 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 926 603 90 90 2331.1758218142 37 37 37 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 -0.0496719149 0.000000 3.386677 0.000000 2.120015 1.937334 0.000000 2.884414 3.063288 1.601643 0.000000 3.005421 3.023078 1.627781 2.469425 0.000000 4.120062 5.691073 3.806043 3.045946 3.311402 0.000000 2.789768 5.333335 3.484603 3.610519 3.051797 2.301810 0.000000 3.219210 5.853061 4.216921 4.732980 3.643873 3.574860 1.370400 0.000000 4.320492 6.543077 4.981456 5.552821 4.034970 4.057846 2.284715 1.259121 0.000000 1.854033 4.837745 3.073114 3.067042 3.369075 2.803611 1.455318 2.364279 3.543045 0.000000 4.863585 6.443129 4.688772 4.680284 3.479701 2.383195 2.379957 2.780528 2.450557 3.744368 0.000000 3.793246 5.666718 3.769029 3.519325 2.995852 1.217137 1.408563 2.478601 2.844679 2.482141 1.459896 0.000000 5.032047 6.806968 5.183546 5.539494 3.939885 3.604091 2.660066 2.302936 1.395424 4.104651 1.403502 2.460234 0.000000 6.043970 7.160840 5.501355 5.300419 4.177569 2.902628 3.692307 4.177747 3.721450 4.953947 1.399754 2.492483 2.430959 0.000000 6.319604 7.809563 6.332161 6.762178 4.931276 4.805031 4.062049 3.554114 2.397257 5.501264 2.430848 3.753499 1.403929 2.810213 0.000000 4.295801 3.791405 2.686338 1.458909 2.973468 3.190617 4.477428 5.661828 6.278639 4.247873 4.872078 3.925254 5.946658 5.102293 7.024719 0.000000 3.683739 3.491514 2.699462 3.876974 1.453074 4.439056 3.698980 3.773921 3.841426 4.252891 3.834869 3.813481 3.828203 4.536301 4.527349 4.354494 0.000000 7.129531 8.099370 6.573097 6.546321 5.101663 4.282985 4.779984 4.958060 4.183012 6.139152 2.405165 3.752284 2.788079 1.385406 2.423056 6.306297 5.120439 0.000000 7.246025 8.391812 6.935044 7.186662 5.425735 5.066008 4.925891 4.706656 3.664829 6.366181 2.784111 4.243302 2.407049 2.421746 1.384114 7.169928 5.114298 1.405755 0.000000 5.119273 5.077144 3.930450 2.387195 4.320039 3.366456 5.070088 6.389843 7.075119 4.707142 5.485186 4.414668 6.704062 5.607374 7.825035 1.512106 5.744235 6.890274 7.896502 0.000000 5.082854 4.663405 3.918939 4.772651 2.399184 4.773532 4.474263 4.545630 4.236443 5.324491 3.724299 4.173889 3.758214 3.992776 4.055771 4.834323 1.514779 4.257407 4.285099 6.178693 0.000000 2.441516 4.926863 3.125596 2.556267 3.559723 2.327100 2.066711 3.267750 4.339192 1.085533 3.951206 2.513957 4.633068 4.955579 6.028063 3.606349 4.711045 6.257737 6.710356 3.796143 5.672522 0.000000 2.372270 5.656119 4.026581 4.049567 4.394410 3.628638 2.087630 2.567979 3.799380 1.089003 4.414340 3.254936 4.583112 5.682564 5.949997 5.264449 5.138347 6.812092 6.923634 5.583193 6.238896 1.793695 0.000000 6.254061 7.173135 5.516891 5.026701 4.341611 2.616791 4.067801 4.830407 4.588352 5.126530 2.141482 2.693833 3.402083 1.082705 3.892668 4.590569 4.967455 2.162478 3.415373 4.896692 4.460402 4.895548 5.916378 0.000000 6.719698 8.287337 6.918166 7.516519 5.569912 5.727530 4.649710 3.846153 2.589680 6.033945 3.402664 4.604223 2.144985 3.892948 1.082997 7.897098 4.955493 3.417002 2.162532 8.759262 4.562968 6.694535 6.364044 4.975207 0.000000 4.799363 3.432881 2.925660 2.080535 3.349821 4.249983 5.370452 6.462006 7.051761 5.093496 5.738113 4.894476 6.736898 5.912323 7.742067 1.093835 4.574066 7.017481 7.855986 2.176142 5.026821 4.531520 6.108689 5.416998 8.579072 0.000000 4.545637 4.195465 2.926311 2.072926 2.579545 2.744703 4.168875 5.291844 5.714016 4.305973 4.072729 3.375727 5.191769 4.142291 6.159404 1.091210 3.862358 5.285644 6.189759 2.165295 4.064340 3.791360 5.368365 3.637077 7.073445 1.787014 0.000000 3.900124 2.919796 2.793206 4.189843 2.083889 5.335968 4.563305 4.598728 4.755117 4.874538 4.921810 4.800415 4.876768 5.601289 5.524301 4.709692 1.092847 6.154634 6.117582 6.175454 2.166189 5.332845 5.723970 5.978442 5.852961 4.700318 4.390546 0.000000 3.412713 4.070658 3.113723 4.327794 2.068732 4.522120 3.242264 2.968298 2.998853 3.894191 3.635465 3.665465 3.294162 4.583544 4.037253 5.029514 1.093975 5.123945 4.886428 6.311599 2.175094 4.571434 4.621656 5.184090 4.307749 5.391424 4.568058 1.777575 0.000000 8.062867 8.795173 7.336464 7.202988 5.860975 4.970282 5.764125 6.024438 5.266445 7.075396 3.389849 4.631608 3.871670 2.142918 3.399105 6.766750 5.909449 1.083637 2.158579 7.266152 4.886017 7.094374 7.781378 2.498224 4.309408 7.419852 5.710300 6.896741 6.036515 0.000000 8.244486 9.266587 7.902722 8.209494 6.353988 6.133060 5.977197 5.658146 4.535290 7.421153 3.867853 5.327043 3.391425 3.398422 2.140243 8.143485 5.900656 2.158203 1.083786 8.890278 4.929056 7.790091 7.953478 4.308537 2.496173 8.777895 7.134851 6.838986 5.679267 2.478542 0.000000 4.984708 5.619444 4.168760 2.631183 4.417132 2.627675 4.491968 5.854381 6.545307 4.191500 4.916852 3.779550 6.170302 5.084797 7.329472 2.142931 5.842187 6.423916 7.428768 1.090708 6.274807 3.208323 4.986687 4.374787 8.274928 3.070032 2.479964 6.424603 6.253798 6.844116 8.449267 0.000000 5.214040 5.092755 4.178210 2.638736 4.921410 4.167642 5.619678 6.927798 7.742130 4.985665 6.367690 5.178039 7.520850 6.612464 8.709043 2.155834 6.352887 7.919053 8.874340 1.092092 6.958167 4.038853 5.760477 5.941851 9.601307 2.518048 3.071026 6.660472 6.891605 8.334109 9.886882 1.781480 0.000000 6.145283 5.800342 4.792535 3.345445 4.984259 3.983063 5.908403 7.218130 7.785570 5.700489 5.958575 5.069003 7.251316 5.827231 8.257046 2.142829 6.340762 7.023143 8.150064 1.093812 6.554041 4.801126 6.592973 4.982336 9.242423 2.516970 2.514610 6.776267 7.001066 7.238958 9.086051 1.775923 1.774578 0.000000 5.766673 5.310257 4.780337 5.783776 3.351841 5.749224 5.202257 5.013789 4.524818 6.105402 4.407102 5.029233 4.131388 4.670501 4.134307 5.906565 2.144357 4.659595 4.397001 7.268070 1.093431 6.571952 6.936612 5.272622 4.412920 6.044705 5.153982 2.510984 2.506870 5.261545 4.847268 7.360037 8.031119 7.638070 0.000000 5.263784 5.369763 4.276275 4.859668 2.649982 4.178167 4.054369 4.172043 3.713902 5.117219 2.815922 3.526566 2.943352 2.948271 3.186655 4.843384 2.162834 3.173407 3.284660 6.022832 1.091015 5.419810 6.008356 3.507959 3.862122 5.232243 3.938183 3.075584 2.529877 3.848669 4.010347 5.958084 6.900114 6.359098 1.771412 0.000000 5.581825 4.553086 4.048675 4.748534 2.668584 5.066382 5.172172 5.445809 5.228450 5.895257 4.365956 4.707217 4.650192 4.391471 4.940711 4.534499 2.154461 4.682872 4.947287 5.905264 1.091966 6.079737 6.886597 4.633761 5.529867 4.541040 3.762197 2.494152 3.076748 5.123559 5.544916 6.160988 6.690059 6.141931 1.774481 1.773830 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9373,-1.4746,-1.4529;-3.6172,-1.0629,1.4588;-2.2046,-.3633,.3326;-2.3245,1.1212,-.2564;-.7333,-.2683,1.0225;.4725,1.8584,-1.2111;.6171,-.3836,-1.7119;1.2687,-1.5892,-1.7208;2.3621,-1.7312,-1.1128;-.6937,-.4263,-2.3427;2.3259,.6085,-.3851;1.0748,.8055,-1.1113;2.9173,-.6641,-.4055;2.9155,1.6489,.3423;4.105,-.8969,.306;-2.1386,2.3121,.5657;-.1532,-1.3722,1.7683;4.0843,1.4101,1.0467;4.6774,.1357,1.0284;-2.3308,3.5069,-.3409;.8598,-.7972,2.7366;-1.0634,.5917,-2.416;-.6073,-.8848,-3.3267;2.4362,2.6198,.3419;4.5435,-1.8866,.2741;-2.8703,2.2867,1.3783;-1.1287,2.2804,.9779;-.9493,-1.9039,2.2955;.3095,-2.0548,1.0494;4.5454,2.2085,1.6161;5.5917,-.0381,1.5838;-1.5877,3.4879,-1.1391;-3.3319,3.5038,-.7772;-2.2051,4.4282,.2352;1.3363,-1.6093,3.2925;1.6356,-.2395,2.2099;.3704,-.1289,3.4481; 0.4008956 0.1887754 0.1826421 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= 582 RedAO= T EigKep= 1.97D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.93D-07 NBFU= 580 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.96553519154 -1994.96553519 1 1.989910673529e+03 -9.367596958011e+03 3.051594599392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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 3.4822 356.05 0.0001 0.000 87 91 0.10382 88 91 0.10685 90 91 0.68882 -1994.83756537 2 Singlet-A 3.6810 336.83 0.0072 0.000 86 91 0.16060 87 91 -0.20497 88 91 -0.13317 89 91 0.63984 3 Singlet-A 3.6981 335.26 0.0072 0.000 86 91 -0.28927 87 91 0.47137 88 91 0.28142 89 91 0.29580 90 91 -0.12041 4 Singlet-A 3.9892 310.80 0.0068 0.000 90 92 0.69689 5 Singlet-A 4.1568 298.27 0.0025 0.000 89 92 0.68879 6 Singlet-A 4.1738 297.06 0.0219 0.000 86 91 0.46309 88 91 0.50932 7 Singlet-A 4.2919 288.88 0.0008 0.000 86 92 -0.40855 87 92 0.48226 88 92 0.25573 8 Singlet-A 4.3333 286.12 0.1371 0.000 85 92 -0.11358 86 91 0.40371 87 91 0.42360 88 91 -0.32044 9 Singlet-A 4.5058 275.16 0.0087 0.000 85 91 0.46722 87 92 0.29009 88 92 -0.41510 10 Singlet-A 4.6953 264.06 0.0036 0.000 84 92 0.12648 85 91 0.10289 86 92 0.47878 87 92 0.25116 88 92 0.38472 PT26994S Thu Sep 5 02:17:25 2024 -88.86863 -88.81073 -77.19264 -19.16343 -19.15903 -19.12375 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0.08332 0.08719 0.09201 0.09323 0.10052 0.10230 0.10560 0.10984 0.11359 0.11671 0.11797 0.12180 0.12388 0.12431 0.12731 0.13323 0.13486 0.14023 0.14519 0.14783 0.14982 0.15137 0.15330 0.15745 0.16142 0.16236 0.16697 0.16839 0.17062 0.17575 0.17691 0.18133 0.18491 0.18688 0.19054 0.19272 0.19856 0.20030 0.20213 0.20356 0.20679 0.21120 0.21191 0.21524 0.21659 0.22078 0.22335 0.22759 0.23218 0.23232 0.23478 0.23659 0.24175 0.24415 0.25169 0.25446 0.25663 0.26050 0.26193 0.26350 0.26791 0.27186 0.27493 0.27719 0.27734 0.28271 0.29016 0.29451 0.29722 0.30391 0.30824 0.31024 0.31289 0.31843 0.32061 0.32583 0.33187 0.33551 0.34155 0.34661 0.34926 0.35417 0.35771 0.36106 0.36354 0.36764 0.37145 0.37673 0.38719 0.38763 0.39020 0.39332 0.40760 0.40820 0.41301 0.41462 0.42464 0.43577 0.44428 0.44928 0.45720 0.46638 0.46966 0.47927 0.48290 0.49144 0.50146 0.50604 0.52154 0.52236 0.52408 0.53121 0.53851 0.54227 0.55584 0.55924 0.56737 0.57493 0.57964 0.58126 0.58769 0.59105 0.60173 0.60781 0.61823 0.62418 0.63624 0.63746 0.64669 0.65250 0.65528 0.66137 0.66289 0.67325 0.67763 0.68320 0.68729 0.68834 0.69583 0.69992 0.70237 0.71265 0.72076 0.72695 0.73772 0.74292 0.74698 0.75119 0.75708 0.76330 0.76991 0.78099 0.78695 0.79210 0.80068 0.81169 0.81844 0.82254 0.82886 0.83186 0.84079 0.85337 0.85762 0.86322 0.86508 0.87117 0.87873 0.88323 0.89442 0.89478 0.90461 0.90603 0.91477 0.92574 0.93025 0.93621 0.95026 0.95297 0.96620 0.96983 0.97687 0.97979 0.99349 0.99720 1.00636 1.02081 1.03205 1.03339 1.03571 1.05414 1.06282 1.06821 1.07194 1.08544 1.08982 1.09443 1.09781 1.11599 1.12895 1.14622 1.15435 1.17309 1.17874 1.19521 1.21131 1.23245 1.24412 1.25508 1.26199 1.27178 1.28050 1.28715 1.29039 1.30260 1.31981 1.32505 1.33847 1.34656 1.37528 1.38484 1.40664 1.43011 1.44151 1.46631 1.47441 1.47947 1.48974 1.49311 1.50332 1.51768 1.52557 1.53288 1.53857 1.55055 1.55232 1.56112 1.56494 1.57434 1.58227 1.59165 1.59289 1.60516 1.61499 1.62024 1.62380 1.62827 1.63560 1.64036 1.65284 1.65892 1.66347 1.67611 1.67967 1.69153 1.70063 1.70604 1.70957 1.72054 1.72777 1.72983 1.73453 1.74254 1.75407 1.76092 1.78059 1.78898 1.79546 1.80210 1.81823 1.83350 1.84393 1.85437 1.86516 1.86835 1.87374 1.88143 1.89603 1.90035 1.90731 1.91291 1.93197 1.93414 1.94025 1.94752 1.96022 1.96496 1.98446 1.99318 2.00218 2.01801 2.03533 2.04183 2.05837 2.06740 2.07481 2.07641 2.07997 2.11407 2.12343 2.13859 2.17238 2.18028 2.18262 2.19526 2.24491 2.26596 2.28058 2.28853 2.29973 2.30594 2.32618 2.33850 2.34290 2.34966 2.39510 2.41265 2.41592 2.45444 2.46760 2.47669 2.47843 2.49516 2.50037 2.52055 2.52567 2.52906 2.54469 2.57651 2.58273 2.59147 2.59622 2.60749 2.61610 2.64075 2.64231 2.65272 2.65935 2.67818 2.68404 2.69952 2.71675 2.71976 2.72373 2.73382 2.74926 2.75940 2.76440 2.76865 2.77651 2.78544 2.79381 2.80257 2.82094 2.84422 2.85223 2.86072 2.86611 2.87744 2.88118 2.89801 2.90359 2.90934 2.92249 2.92386 2.93021 2.94523 2.96469 2.99111 2.99583 3.01849 3.04750 3.07992 3.11206 3.13320 3.16499 3.17671 3.19335 3.22872 3.24515 3.27765 3.31495 3.34729 3.35453 3.36577 3.38921 3.43463 3.44415 3.46559 3.52109 3.53792 3.61079 3.62700 3.68151 3.77440 3.79636 3.81109 3.81319 3.81696 3.82272 3.82848 3.83273 3.85674 3.92267 3.95377 3.98816 3.99808 4.02045 4.03012 4.03836 4.06415 4.15108 4.20490 4.22480 4.23941 4.31853 4.58314 4.81138 4.84733 4.91540 5.12306 5.12854 5.15226 5.16946 5.23568 5.26176 5.48514 5.53665 5.67201 5.86310 7.17041 7.93041 7.99318 13.95878 13.98459 14.05853 17.35593 17.35666 17.37041 17.44970 17.48832 17.51555 23.62015 23.83593 23.85398 23.86251 23.91092 23.91221 23.92710 23.97645 23.98940 24.01864 24.07061 24.15341 35.43364 35.48959 35.68237 49.91622 49.93157 50.07559 163.30671 189.12084 189.19062 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 S S P O O O N N N 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 0.377567 -0.240502 -0.435040 0.070781 -0.052198 -0.211341 0.427763 -0.169833 0.070317 -0.548494 1.101678 -0.778513 -0.109454 -0.285815 -0.235068 -0.198458 0.002632 -0.359633 -0.087894 -0.478824 -0.616199 0.263237 0.210849 0.153001 0.147951 0.189126 0.190003 0.191650 0.179596 0.140410 0.141225 0.173054 0.153025 0.141356 0.156212 0.164436 0.161399 -0.00000 5.6679 2.6132 1.4422 6.4058 -146.1408 -148.5707 -141.2961 -3.5672 11.9076 1.1018 -0.8050 -3.2348 4.0397 -3.5672 11.9076 1.1018 124.1720 40.0026 -23.2020 -8.3541 37.0003 24.1222 0.9266 1.7468 27.5815 -7.2741 -5472.0628 -1993.1342 -1656.2994 -87.3167 226.3622 -22.7565 2.4827 34.8771 -1.3025 -1237.3030 -1238.6096 -630.5602 23.7604 40.4869 4.3977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Azinphos-ethyl CONF345 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1994.9655352 RMSD=3.315e-09 PG=C01 [X(C12H16N3O3P1S2)] 0 1.7020822632 1.6377796791 -1.4819075677 0 3.9793995755 0.5065280821 0.7549828143 0 2.2764033012 0.1419964999 -0.093652562 0 2.1041485048 -1.1754523787 -0.9880338129 0 1.0105019117 -0.0408424738 0.9131916757 0 -0.8988211361 -1.5539339386 -1.329668333 0 -0.9356226956 0.7474090691 -1.3014690125 0 -1.447418361 1.9516320133 -0.8941507268 0 -2.3443174821 2.0013377202 -0.0118314923 0 0.1841371091 0.8730564957 -2.2225022151 0 -2.3677711406 -0.4414542201 0.181685692 0 -1.3523069626 -0.5249578394 -0.8638551215 0 -2.8176369819 0.8279592741 0.5766909529 0 -2.8669062815 -1.5918934129 0.8035101058 0 -3.7718650618 0.9467231408 1.5996079382 0 2.0027089359 -2.5114743145 -0.4108242789 0 0.7379185747 0.8911818839 1.9941410378 0 -3.8039890798 -1.4664216828 1.8161705073 0 -4.254714355 -0.1957052884 2.2140065474 0 1.8532600648 -3.4786096883 -1.5635503262 0 -0.0664458991 0.1581731653 3.0478251777 0 0.4227406867 -0.117562342 -2.5968333417 0 -0.088742236 1.5448967177 -3.0349639909 0 -2.5003692535 -2.5579158548 0.4799340199 0 -4.1048492313 1.9365872524 1.8862676375 0 2.9061406844 -2.7023743209 0.1755569222 0 1.1288301777 -2.5288464265 0.2424547126 0 1.6855653186 1.2546541539 2.3993179878 0 0.1870050824 1.7380025951 1.574415101 0 -4.1925761371 -2.3514234767 2.3061109724 0 -4.9879689746 -0.1112381278 3.0076027655 0 0.946688223 -3.2473214209 -2.1241545335 0 2.71645273 -3.4216114666 -2.2301203673 0 1.7779942432 -4.4995251697 -1.1782058284 0 -0.3133673519 0.8443798909 3.8625288242 0 -0.9970168084 -0.2314854045 2.6324734793 0 0.5099758645 -0.6742451695 3.4567356905 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7021,1.6378,-1.4819;3.9794,.5065,.755;2.2764,.142,-.0937;2.1041,-1.1755,-.988;1.0105,-.0408,.9132;-.8988,-1.5539,-1.3297;-.9356,.7474,-1.3015;-1.4474,1.9516,-.8942;-2.3443,2.0013,-.0118;.1841,.8731,-2.2225;-2.3678,-.4415,.1817;-1.3523,-.525,-.8639;-2.8176,.828,.5767;-2.8669,-1.5919,.8035;-3.7719,.9467,1.5996;2.0027,-2.5115,-.4108;.7379,.8912,1.9941;-3.804,-1.4664,1.8162;-4.2547,-.1957,2.214;1.8533,-3.4786,-1.5635;-.0664,.1582,3.0478;.4227,-.1176,-2.5968;-.0887,1.5449,-3.035;-2.5004,-2.5579,.4799;-4.1048,1.9366,1.8863;2.9061,-2.7024,.1756;1.1288,-2.5288,.2425;1.6856,1.2547,2.3993;.187,1.738,1.5744;-4.1926,-2.3514,2.3061;-4.988,-.1112,3.0076;.9467,-3.2473,-2.1242;2.7165,-3.4216,-2.2301;1.778,-4.4995,-1.1782;-.3134,.8444,3.8625;-.997,-.2315,2.6325;.51,-.6742,3.4567; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Azinphos-ethyl CONF345 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 32 31 16 16 16 14 14 14 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 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 2 2 2 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 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1113 A 987 A 987 1436 1113 90 90 2331.1758218142 37 37 37 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 -0.0496719149 0.000000 3.386677 0.000000 2.120015 1.937334 0.000000 2.884414 3.063288 1.601643 0.000000 3.005421 3.023078 1.627781 2.469425 0.000000 4.120062 5.691073 3.806043 3.045946 3.311402 0.000000 2.789768 5.333335 3.484603 3.610519 3.051797 2.301810 0.000000 3.219210 5.853061 4.216921 4.732980 3.643873 3.574860 1.370400 0.000000 4.320492 6.543077 4.981456 5.552821 4.034970 4.057846 2.284715 1.259121 0.000000 1.854033 4.837745 3.073114 3.067042 3.369075 2.803611 1.455318 2.364279 3.543045 0.000000 4.863585 6.443129 4.688772 4.680284 3.479701 2.383195 2.379957 2.780528 2.450557 3.744368 0.000000 3.793246 5.666718 3.769029 3.519325 2.995852 1.217137 1.408563 2.478601 2.844679 2.482141 1.459896 0.000000 5.032047 6.806968 5.183546 5.539494 3.939885 3.604091 2.660066 2.302936 1.395424 4.104651 1.403502 2.460234 0.000000 6.043970 7.160840 5.501355 5.300419 4.177569 2.902628 3.692307 4.177747 3.721450 4.953947 1.399754 2.492483 2.430959 0.000000 6.319604 7.809563 6.332161 6.762178 4.931276 4.805031 4.062049 3.554114 2.397257 5.501264 2.430848 3.753499 1.403929 2.810213 0.000000 4.295801 3.791405 2.686338 1.458909 2.973468 3.190617 4.477428 5.661828 6.278639 4.247873 4.872078 3.925254 5.946658 5.102293 7.024719 0.000000 3.683739 3.491514 2.699462 3.876974 1.453074 4.439056 3.698980 3.773921 3.841426 4.252891 3.834869 3.813481 3.828203 4.536301 4.527349 4.354494 0.000000 7.129531 8.099370 6.573097 6.546321 5.101663 4.282985 4.779984 4.958060 4.183012 6.139152 2.405165 3.752284 2.788079 1.385406 2.423056 6.306297 5.120439 0.000000 7.246025 8.391812 6.935044 7.186662 5.425735 5.066008 4.925891 4.706656 3.664829 6.366181 2.784111 4.243302 2.407049 2.421746 1.384114 7.169928 5.114298 1.405755 0.000000 5.119273 5.077144 3.930450 2.387195 4.320039 3.366456 5.070088 6.389843 7.075119 4.707142 5.485186 4.414668 6.704062 5.607374 7.825035 1.512106 5.744235 6.890274 7.896502 0.000000 5.082854 4.663405 3.918939 4.772651 2.399184 4.773532 4.474263 4.545630 4.236443 5.324491 3.724299 4.173889 3.758214 3.992776 4.055771 4.834323 1.514779 4.257407 4.285099 6.178693 0.000000 2.441516 4.926863 3.125596 2.556267 3.559723 2.327100 2.066711 3.267750 4.339192 1.085533 3.951206 2.513957 4.633068 4.955579 6.028063 3.606349 4.711045 6.257737 6.710356 3.796143 5.672522 0.000000 2.372270 5.656119 4.026581 4.049567 4.394410 3.628638 2.087630 2.567979 3.799380 1.089003 4.414340 3.254936 4.583112 5.682564 5.949997 5.264449 5.138347 6.812092 6.923634 5.583193 6.238896 1.793695 0.000000 6.254061 7.173135 5.516891 5.026701 4.341611 2.616791 4.067801 4.830407 4.588352 5.126530 2.141482 2.693833 3.402083 1.082705 3.892668 4.590569 4.967455 2.162478 3.415373 4.896692 4.460402 4.895548 5.916378 0.000000 6.719698 8.287337 6.918166 7.516519 5.569912 5.727530 4.649710 3.846153 2.589680 6.033945 3.402664 4.604223 2.144985 3.892948 1.082997 7.897098 4.955493 3.417002 2.162532 8.759262 4.562968 6.694535 6.364044 4.975207 0.000000 4.799363 3.432881 2.925660 2.080535 3.349821 4.249983 5.370452 6.462006 7.051761 5.093496 5.738113 4.894476 6.736898 5.912323 7.742067 1.093835 4.574066 7.017481 7.855986 2.176142 5.026821 4.531520 6.108689 5.416998 8.579072 0.000000 4.545637 4.195465 2.926311 2.072926 2.579545 2.744703 4.168875 5.291844 5.714016 4.305973 4.072729 3.375727 5.191769 4.142291 6.159404 1.091210 3.862358 5.285644 6.189759 2.165295 4.064340 3.791360 5.368365 3.637077 7.073445 1.787014 0.000000 3.900124 2.919796 2.793206 4.189843 2.083889 5.335968 4.563305 4.598728 4.755117 4.874538 4.921810 4.800415 4.876768 5.601289 5.524301 4.709692 1.092847 6.154634 6.117582 6.175454 2.166189 5.332845 5.723970 5.978442 5.852961 4.700318 4.390546 0.000000 3.412713 4.070658 3.113723 4.327794 2.068732 4.522120 3.242264 2.968298 2.998853 3.894191 3.635465 3.665465 3.294162 4.583544 4.037253 5.029514 1.093975 5.123945 4.886428 6.311599 2.175094 4.571434 4.621656 5.184090 4.307749 5.391424 4.568058 1.777575 0.000000 8.062867 8.795173 7.336464 7.202988 5.860975 4.970282 5.764125 6.024438 5.266445 7.075396 3.389849 4.631608 3.871670 2.142918 3.399105 6.766750 5.909449 1.083637 2.158579 7.266152 4.886017 7.094374 7.781378 2.498224 4.309408 7.419852 5.710300 6.896741 6.036515 0.000000 8.244486 9.266587 7.902722 8.209494 6.353988 6.133060 5.977197 5.658146 4.535290 7.421153 3.867853 5.327043 3.391425 3.398422 2.140243 8.143485 5.900656 2.158203 1.083786 8.890278 4.929056 7.790091 7.953478 4.308537 2.496173 8.777895 7.134851 6.838986 5.679267 2.478542 0.000000 4.984708 5.619444 4.168760 2.631183 4.417132 2.627675 4.491968 5.854381 6.545307 4.191500 4.916852 3.779550 6.170302 5.084797 7.329472 2.142931 5.842187 6.423916 7.428768 1.090708 6.274807 3.208323 4.986687 4.374787 8.274928 3.070032 2.479964 6.424603 6.253798 6.844116 8.449267 0.000000 5.214040 5.092755 4.178210 2.638736 4.921410 4.167642 5.619678 6.927798 7.742130 4.985665 6.367690 5.178039 7.520850 6.612464 8.709043 2.155834 6.352887 7.919053 8.874340 1.092092 6.958167 4.038853 5.760477 5.941851 9.601307 2.518048 3.071026 6.660472 6.891605 8.334109 9.886882 1.781480 0.000000 6.145283 5.800342 4.792535 3.345445 4.984259 3.983063 5.908403 7.218130 7.785570 5.700489 5.958575 5.069003 7.251316 5.827231 8.257046 2.142829 6.340762 7.023143 8.150064 1.093812 6.554041 4.801126 6.592973 4.982336 9.242423 2.516970 2.514610 6.776267 7.001066 7.238958 9.086051 1.775923 1.774578 0.000000 5.766673 5.310257 4.780337 5.783776 3.351841 5.749224 5.202257 5.013789 4.524818 6.105402 4.407102 5.029233 4.131388 4.670501 4.134307 5.906565 2.144357 4.659595 4.397001 7.268070 1.093431 6.571952 6.936612 5.272622 4.412920 6.044705 5.153982 2.510984 2.506870 5.261545 4.847268 7.360037 8.031119 7.638070 0.000000 5.263784 5.369763 4.276275 4.859668 2.649982 4.178167 4.054369 4.172043 3.713902 5.117219 2.815922 3.526566 2.943352 2.948271 3.186655 4.843384 2.162834 3.173407 3.284660 6.022832 1.091015 5.419810 6.008356 3.507959 3.862122 5.232243 3.938183 3.075584 2.529877 3.848669 4.010347 5.958084 6.900114 6.359098 1.771412 0.000000 5.581825 4.553086 4.048675 4.748534 2.668584 5.066382 5.172172 5.445809 5.228450 5.895257 4.365956 4.707217 4.650192 4.391471 4.940711 4.534499 2.154461 4.682872 4.947287 5.905264 1.091966 6.079737 6.886597 4.633761 5.529867 4.541040 3.762197 2.494152 3.076748 5.123559 5.544916 6.160988 6.690059 6.141931 1.774481 1.773830 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9373,-1.4746,-1.4529;-3.6172,-1.0629,1.4588;-2.2046,-.3633,.3326;-2.3245,1.1212,-.2564;-.7333,-.2683,1.0225;.4725,1.8584,-1.2111;.6171,-.3836,-1.7119;1.2687,-1.5892,-1.7208;2.3621,-1.7312,-1.1128;-.6937,-.4263,-2.3427;2.3259,.6085,-.3851;1.0748,.8055,-1.1113;2.9173,-.6641,-.4055;2.9155,1.6489,.3423;4.105,-.8969,.306;-2.1386,2.3121,.5657;-.1532,-1.3722,1.7683;4.0843,1.4101,1.0467;4.6774,.1357,1.0284;-2.3308,3.5069,-.3409;.8598,-.7972,2.7366;-1.0634,.5917,-2.416;-.6073,-.8848,-3.3267;2.4362,2.6198,.3419;4.5435,-1.8866,.2741;-2.8703,2.2867,1.3783;-1.1287,2.2804,.9779;-.9493,-1.9039,2.2955;.3095,-2.0548,1.0494;4.5454,2.2085,1.6161;5.5917,-.0381,1.5838;-1.5877,3.4879,-1.1391;-3.3319,3.5038,-.7772;-2.2051,4.4282,.2352;1.3363,-1.6093,3.2925;1.6356,-.2395,2.2099;.3704,-.1289,3.4481; 0.4008956 0.1887754 0.1826421 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= 987 RedAO= T EigKep= 1.29D-06 NBF= 987 NBsUse= 984 1.00D-06 EigRej= 8.99D-07 NBFU= 984 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= 1094 1093 1094 1094 1094 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.96977614987 -1995.06291353020 -0.093137380329 -1995.05758460622 0.005328923970 -1995.06541823750 -0.007833631274 -1995.06557206907 -0.000153831570 -1995.06560830485 -0.000036235776 -1995.06561166971 -0.000003364868 -1995.06561221633 -0.000000546615 -1995.06561225465 -0.000000038323 -1995.06561225993 -0.000000005282 -1995.06561226079 -0.000000000857 -1995.06561226063 0.000000000162 -1995.06561226031 0.000000000316 -1995.06561226 13 1.989511725120e+03 -9.368003443104e+03 3.052299955824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413081039 LenY= 1411841157 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. 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1.73105 1.74034 1.75210 1.76402 1.77268 1.77696 1.78279 1.79328 1.80094 1.80323 1.82115 1.82783 1.83244 1.83577 1.85158 1.86187 1.87550 1.87746 1.88618 1.90273 1.90718 1.91025 1.91917 1.92593 1.93735 1.94946 1.96357 1.96649 1.97208 1.97774 1.98466 1.99694 1.99983 2.00668 2.01031 2.02081 2.02660 2.04143 2.04483 2.04938 2.05675 2.06538 2.06953 2.07229 2.07896 2.09014 2.09707 2.10911 2.11179 2.12790 2.14046 2.14780 2.15617 2.16022 2.17130 2.17516 2.18164 2.19554 2.19921 2.20657 2.21160 2.23106 2.23671 2.24677 2.26052 2.26636 2.28209 2.29267 2.30878 2.31602 2.32345 2.33393 2.33828 2.35260 2.35684 2.36250 2.37433 2.38253 2.38430 2.39834 2.41800 2.42304 2.43617 2.46162 2.46557 2.47300 2.48722 2.49479 2.51385 2.52715 2.54379 2.55389 2.55591 2.58812 2.60305 2.61895 2.63750 2.64224 2.65888 2.68576 2.69673 2.70395 2.71601 2.73345 2.74269 2.75802 2.76613 2.78421 2.79113 2.80108 2.80582 2.81351 2.81750 2.83148 2.83287 2.84671 2.86363 2.87661 2.88251 2.89610 2.89845 2.90525 2.92361 2.92548 2.93573 2.94042 2.94970 2.95642 2.96250 2.97006 2.98011 2.98980 2.99932 3.00695 3.02030 3.04100 3.04362 3.04612 3.06281 3.07422 3.09002 3.10332 3.11250 3.12265 3.12769 3.13581 3.14548 3.14847 3.16152 3.17928 3.18292 3.19256 3.20294 3.20892 3.21488 3.21724 3.23379 3.24595 3.24737 3.25310 3.25657 3.27816 3.28271 3.29026 3.29693 3.31011 3.31180 3.32262 3.33951 3.35284 3.35459 3.36100 3.36550 3.37275 3.37469 3.38644 3.39641 3.40090 3.40406 3.42344 3.42661 3.43646 3.45224 3.47347 3.48558 3.49358 3.50528 3.52786 3.53651 3.54957 3.56174 3.57053 3.57578 3.59164 3.60662 3.61068 3.62297 3.63412 3.63926 3.65621 3.67007 3.67531 3.68131 3.68914 3.70030 3.71595 3.72609 3.73394 3.74013 3.74531 3.76076 3.77528 3.78241 3.78936 3.80150 3.82283 3.84336 3.85136 3.85953 3.86714 3.87273 3.88097 3.90514 3.91669 3.94452 3.94982 3.95888 3.96403 3.97492 4.01456 4.03882 4.05556 4.07394 4.08569 4.10210 4.10876 4.11475 4.12787 4.13277 4.14768 4.15709 4.17667 4.19374 4.21355 4.21796 4.22770 4.23279 4.24237 4.25990 4.26371 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6.37634 6.44165 6.55739 6.86153 6.86852 7.07382 7.08984 7.10952 7.12245 7.15009 7.20313 7.21636 7.21949 7.22875 7.23327 7.25106 7.27303 7.28168 7.32814 7.35201 7.36000 7.36750 7.38750 7.41273 7.42463 7.42790 7.43695 7.44514 7.45227 7.46547 7.50120 7.57577 7.58130 7.61670 7.62670 7.68824 7.74352 7.75180 7.75459 7.82933 7.88782 7.89471 7.90555 7.92280 7.93825 7.94664 7.95925 7.97047 7.99485 8.00342 8.03533 8.04906 8.07178 8.18412 8.20251 8.22063 8.24565 8.26350 8.27315 8.28507 8.29673 8.34814 8.36318 8.42688 8.44970 8.46250 8.48878 8.72140 9.36412 10.11872 10.15706 10.20672 10.38389 10.42607 10.52022 10.62252 10.65676 10.90835 10.96004 11.01862 11.13062 11.24060 11.48462 12.02026 14.26149 14.28025 14.37241 14.41994 14.42908 14.44889 14.45810 14.47596 14.49495 14.53980 14.57096 14.71630 14.74572 14.81402 14.86836 14.91618 14.95210 15.12937 17.46586 17.50774 17.55716 17.80178 17.85760 17.93621 24.07828 24.24758 24.25569 24.28009 24.50386 24.50913 24.90580 24.99502 25.19504 25.36906 25.40837 25.76900 35.93660 36.02889 36.51304 50.18553 50.20084 50.49382 164.11860 189.35759 189.40461 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 S S P O O O N N N 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 -0.372371 -0.632882 1.124059 -0.398207 -0.362817 -0.727352 -0.160814 -0.131186 -0.667437 -0.072137 0.673123 0.444286 0.191377 0.011462 -0.094688 0.082832 0.112562 -0.361384 -0.062304 -0.584902 -0.836349 0.228276 0.155969 0.174070 0.160478 0.171141 0.211418 0.190918 0.191746 0.143251 0.140975 0.177241 0.148517 0.146761 0.155785 0.275404 0.153178 -0.00000 5.5527 2.5424 1.2707 6.2379 -145.2533 -147.7917 -140.7207 -3.6295 11.8740 1.2464 -0.6648 -3.2032 3.8679 -3.6295 11.8740 1.2464 118.5353 37.4936 -23.5812 -8.9491 36.2585 22.0732 0.2390 1.5165 25.8843 -7.1922 -5451.2813 -1989.8815 -1654.3227 -85.6585 220.2105 -21.8086 3.7515 33.3946 -0.6102 -1234.3622 -1235.0714 -629.2391 23.5198 39.5645 3.9542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Azinphos-ethyl CONF345 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1995.0656123 RMSD=4.312e-09 Dipole=-2.0901381,-0.9894278,0.8217746 Quadrupole=-4.9556593,-1.6478374,6.6034967,-1.0682597,-7.4001666,-1.3500801 PG=C01 [X(C12H16N3O3P1S2)] 0 1.7020822632 1.6377796791 -1.4819075677 0 3.9793995755 0.5065280821 0.7549828143 0 2.2764033012 0.1419964999 -0.093652562 0 2.1041485048 -1.1754523787 -0.9880338129 0 1.0105019117 -0.0408424738 0.9131916757 0 -0.8988211361 -1.5539339386 -1.329668333 0 -0.9356226956 0.7474090691 -1.3014690125 0 -1.447418361 1.9516320133 -0.8941507268 0 -2.3443174821 2.0013377202 -0.0118314923 0 0.1841371091 0.8730564957 -2.2225022151 0 -2.3677711406 -0.4414542201 0.181685692 0 -1.3523069626 -0.5249578394 -0.8638551215 0 -2.8176369819 0.8279592741 0.5766909529 0 -2.8669062815 -1.5918934129 0.8035101058 0 -3.7718650618 0.9467231408 1.5996079382 0 2.0027089359 -2.5114743145 -0.4108242789 0 0.7379185747 0.8911818839 1.9941410378 0 -3.8039890798 -1.4664216828 1.8161705073 0 -4.254714355 -0.1957052884 2.2140065474 0 1.8532600648 -3.4786096883 -1.5635503262 0 -0.0664458991 0.1581731653 3.0478251777 0 0.4227406867 -0.117562342 -2.5968333417 0 -0.088742236 1.5448967177 -3.0349639909 0 -2.5003692535 -2.5579158548 0.4799340199 0 -4.1048492313 1.9365872524 1.8862676375 0 2.9061406844 -2.7023743209 0.1755569222 0 1.1288301777 -2.5288464265 0.2424547126 0 1.6855653186 1.2546541539 2.3993179878 0 0.1870050824 1.7380025951 1.574415101 0 -4.1925761371 -2.3514234767 2.3061109724 0 -4.9879689746 -0.1112381278 3.0076027655 0 0.946688223 -3.2473214209 -2.1241545335 0 2.71645273 -3.4216114666 -2.2301203673 0 1.7779942432 -4.4995251697 -1.1782058284 0 -0.3133673519 0.8443798909 3.8625288242 0 -0.9970168084 -0.2314854045 2.6324734793 0 0.5099758645 -0.6742451695 3.4567356905