Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization isocarbophos CONF73 gas EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 76 76 508 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H16NO4PS)] C1[X(C11H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 273.1607609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9173,.603,.1347;-2.3512,-.4536,-.1486;2.8888,-.2325,-.3465;-1.0365,.2962,-.7992;-2.5481,-1.5564,-1.285;1.0459,-1.366,.199;-1.7716,-1.1859,1.2108;3.6525,-1.4455,-.5103;1.004,1.0208,.1963;-.3292,1.26,-.1496;1.6181,-.3189,.0129;3.396,-2.0398,-1.883;5.1034,-1.0613,-.3064;1.7538,2.058,.7509;-.8986,2.5054,.0801;1.1811,3.2907,1.0022;-.147,3.5094,.6659;-1.6194,-2.609,-1.501;3.3491,-2.1596,.2595;4.005,-2.9344,-2.0147;2.3542,-2.329,-2.0114;3.6625,-1.3341,-2.6709;5.7349,-1.9437,-.4062;5.2717,-.6432,.6858;5.4296,-.3309,-1.0478;2.7916,1.8889,1.0037;-1.9257,2.6771,-.21;1.7701,4.0794,1.4496;-.6023,4.4732,.8501;-.7952,-1.438,1.2757;-2.242,-.9891,2.0765;-.679,-2.2389,-1.9099;-2.0784,-3.2849,-2.2185;-1.4152,-3.1581,-.5804; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489449/Gau-2873058.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489449/" 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 isocarbophos CONF73 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9103 1.6474 1.5958 1.6493 1.4428 1.3233 1.3605 1.4202 1.2077 1.0105 1.0046 1.5176 1.5148 1.0929 1.398 1.4851 1.3948 1.3885 1.0902 1.0888 1.0908 1.0897 1.0898 1.0906 1.3823 1.0814 1.3842 1.081 1.3873 1.0812 1.0818 1.0902 1.0873 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 117.456 112.7528 114.295 97.5728 104.3073 108.8722 118.9617 123.28 122.6758 120.2142 117.3083 116.4797 110.0283 106.17 108.8054 112.5163 109.5321 109.685 121.212 118.9315 119.8408 119.5134 120.081 120.2406 123.6007 111.822 124.5531 109.6462 111.8651 111.024 107.594 107.8845 108.6861 109.7154 111.5751 111.4005 107.7296 107.8644 108.4136 120.8458 119.5098 119.6349 119.8623 119.1876 120.9487 119.5421 120.005 120.4505 120.5351 119.3233 120.1382 111.6855 106.5647 111.5285 109.1238 109.015 108.8392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 67.0309 -172.3878 -60.6319 -168.1687 67.7665 -40.2268 -154.9542 -3.1457 -25.372 126.4365 77.9787 -130.2128 82.4488 -155.5401 -37.555 -0.9499 177.3311 115.6691 -68.9873 -69.5403 171.3747 52.7221 177.8278 -62.8915 58.7142 59.6643 178.945 -59.4493 -62.6097 56.671 178.2766 179.3089 59.9971 -61.3216 -60.2788 -179.5906 59.0907 61.9089 -57.403 -178.7216 -7.2534 177.4106 174.1866 -1.1494 144.2901 -37.4483 -37.1628 141.0988 2.336 -178.7895 -176.2442 2.6303 -175.9481 3.6204 -0.6387 178.9298 -1.7111 178.8505 179.4158 -0.0226 1.2901 -179.3798 -178.2706 1.0595 -0.1228 -179.4475 179.313 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 526 A 508 A 804 526 1702.4354918554 34 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= 508 RedAO= T EigKep= 1.09D-06 NBF= 508 NBsUse= 507 1.00D-06 EigRej= 8.53D-07 NBFU= 507 Berny optimization. local minimum Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00376 0.00530 0.00576 0.00581 0.01109 0.01193 0.01822 0.02209 0.02248 0.02271 0.02279 0.02295 0.02302 0.02447 0.02511 0.02753 0.02829 0.03264 0.04016 0.05295 0.05711 0.05752 0.05819 0.05824 0.06993 0.07986 0.09302 0.10319 0.10581 0.10733 0.13143 0.13904 0.15683 0.15896 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16007 0.16014 0.16038 0.16111 0.16140 0.16524 0.17510 0.17822 0.19430 0.20732 0.21740 0.22121 0.22299 0.23127 0.24685 0.25105 0.25743 0.26012 0.28451 0.29997 0.30902 0.31627 0.34313 0.34553 0.34685 0.34715 0.34742 0.34793 0.34829 0.34878 0.34994 0.35113 0.35775 0.35804 0.35824 0.35908 0.36182 0.36860 0.41510 0.42111 0.42440 0.43588 0.44533 0.46154 0.46881 0.47068 0.47697 0.47996 0.49197 0.51288 0.52857 0.54845 0.68331 1.01908 1.17714 -7.40318390e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.65135 3.14344 3.03189 3.13885 2.77018 2.53260 2.60089 2.72699 2.30081 1.92314 1.90490 2.87666 2.86979 2.06412 2.65505 2.81467 2.65019 2.63406 2.06570 2.06081 2.06569 2.06510 2.06352 2.06525 2.62413 2.04515 2.62786 2.04389 2.63669 2.04723 2.04838 2.06207 2.05661 2.06449 2.05721 1.97990 2.01549 1.68929 1.80275 1.88320 2.06012 2.17856 2.12775 2.04097 2.03261 2.03222 1.90514 1.84187 1.87299 1.98462 1.91967 1.93461 2.12106 2.07232 2.08973 2.08922 2.08783 2.10212 2.14698 1.94946 2.18646 1.91684 1.93109 1.92540 1.89160 1.89344 1.90472 1.91679 1.93452 1.93000 1.89293 1.89325 1.89540 2.10988 2.07082 2.10245 2.09200 2.06976 2.12142 2.08768 2.09438 2.10109 2.10175 2.08370 2.09764 1.92406 1.84633 1.92785 1.92637 1.91756 1.92072 1.10612 -3.06397 -1.13970 -3.07525 1.03705 -0.81935 -2.61882 -0.10254 -0.34749 2.16879 1.42869 -2.33822 1.41548 -2.72842 -0.66437 -0.01772 3.09960 1.97701 -1.26036 -1.12141 3.07909 1.00112 3.12328 -1.07237 1.03706 1.07206 -3.12360 -1.01417 -1.10928 0.97824 3.08767 3.12197 1.03067 -1.07236 -1.07369 3.11819 1.01516 1.09964 -0.99166 -3.09469 -0.12023 3.11793 3.03443 -0.01059 2.56340 -0.60312 -0.59139 2.52528 0.03333 -3.11730 -3.09544 0.03712 -3.06331 0.07728 -0.01821 3.12239 -0.02697 3.12348 3.12382 -0.00891 0.02495 -3.13124 -3.11561 0.01139 -0.00252 -3.12940 3.13018 0.00330 0.00002 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00007 0.00009 0.00009 0.00011 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 3.65138 3.14340 3.03190 3.13884 2.77016 2.53265 2.60089 2.72696 2.30081 1.92315 1.90489 2.87668 2.86980 2.06411 2.65505 2.81464 2.65019 2.63405 2.06569 2.06081 2.06568 2.06509 2.06352 2.06525 2.62413 2.04515 2.62786 2.04389 2.63668 2.04723 2.04838 2.06208 2.05661 2.06449 2.05722 1.97987 2.01552 1.68930 1.80271 1.88322 2.06011 2.17862 2.12777 2.04096 2.03269 2.03230 1.90514 1.84187 1.87300 1.98461 1.91967 1.93461 2.12105 2.07231 2.08975 2.08921 2.08782 2.10214 2.14696 1.94945 2.18649 1.91685 1.93108 1.92538 1.89162 1.89345 1.90473 1.91679 1.93451 1.92999 1.89294 1.89326 1.89540 2.10988 2.07081 2.10246 2.09199 2.06976 2.12143 2.08768 2.09438 2.10109 2.10175 2.08371 2.09764 1.92406 1.84634 1.92787 1.92636 1.91754 1.92072 1.10597 -3.06415 -1.13986 -3.07536 1.03693 -0.81943 -2.61871 -0.10215 -0.34737 2.16919 1.42880 -2.33782 1.41549 -2.72841 -0.66435 -0.01774 3.09961 1.97707 -1.26031 -1.12161 3.07889 1.00090 3.12328 -1.07237 1.03704 1.07206 -3.12359 -1.01418 -1.10928 0.97825 3.08767 3.12194 1.03063 -1.07239 -1.07372 3.11815 1.01513 1.09959 -0.99172 -3.09474 -0.12022 3.11796 3.03442 -0.01059 2.56347 -0.60303 -0.59130 2.52539 0.03332 -3.11731 -3.09546 0.03710 -3.06329 0.07730 -0.01820 3.12239 -0.02697 3.12348 3.12382 -0.00891 0.02495 -3.13124 -3.11562 0.01138 -0.00251 -3.12939 3.13019 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.000979 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.883474e-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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9322 1.6634 1.6044 1.661 1.4659 1.3402 1.3763 1.4431 1.2175 1.0177 1.008 1.5223 1.5186 1.0923 1.405 1.4895 1.4024 1.3939 1.0931 1.0905 1.0931 1.0928 1.092 1.0929 1.3886 1.0822 1.3906 1.0816 1.3953 1.0833 1.084 1.0912 1.0883 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 117.8693 113.4399 115.479 96.7893 103.2901 107.8995 118.036 124.8226 121.9111 116.9389 116.4601 116.4374 109.1565 105.5312 107.3143 113.7102 109.9891 110.8452 121.5277 118.7354 119.7327 119.7035 119.6236 120.4427 123.0129 111.6959 125.2751 109.8271 110.6434 110.3171 108.3809 108.4861 109.1324 109.8241 110.8399 110.581 108.4569 108.4754 108.5984 120.887 118.6492 120.4617 119.863 118.5888 121.5482 119.6152 119.9991 120.3837 120.4211 119.3874 120.1862 110.2407 105.7867 110.4575 110.3727 109.868 110.0492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 63.3758 -175.5526 -65.3001 -176.1989 59.4184 -46.9452 -150.0475 -5.8754 -19.9098 124.2623 81.8578 -133.9702 81.1011 -156.327 -38.0655 -1.0154 177.594 113.2742 -72.213 -64.2518 176.4189 57.3598 178.951 -61.4426 59.4189 61.4247 -178.9689 -58.1074 -63.5573 56.0491 176.9106 178.8759 59.053 -61.4418 -61.5178 178.6593 58.1645 63.0048 -56.818 -177.3129 -6.8887 178.6443 173.8602 -0.6068 146.8723 -34.556 -33.884 144.6877 1.9095 -178.6083 -177.3554 2.1268 -175.5146 4.428 -1.0432 178.8995 -1.5452 178.9623 178.982 -0.5106 1.4298 -179.4066 -178.5111 0.6525 -0.1443 -179.3012 179.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0380277182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9173,.603,.1347;-2.3512,-.4536,-.1486;2.8888,-.2325,-.3465;-1.0365,.2962,-.7992;-2.5481,-1.5565,-1.285;1.0459,-1.366,.199;-1.7716,-1.1859,1.2108;3.6525,-1.4455,-.5103;1.004,1.0208,.1963;-.3292,1.26,-.1496;1.6181,-.3189,.0129;3.396,-2.0398,-1.883;5.1034,-1.0613,-.3064;1.7538,2.058,.7509;-.8986,2.5054,.0801;1.1811,3.2907,1.0022;-.147,3.5094,.6659;-1.6194,-2.609,-1.501;3.3491,-2.1596,.2595;4.005,-2.9344,-2.0147;2.3542,-2.329,-2.0114;3.6625,-1.3341,-2.6709;5.7349,-1.9437,-.4062;5.2717,-.6432,.6859;5.4296,-.3309,-1.0478;2.7916,1.8889,1.0037;-1.9257,2.6771,-.21;1.7701,4.0794,1.4496;-.6023,4.4732,.8501;-.7952,-1.438,1.2757;-2.242,-.9892,2.0765;-.679,-2.239,-1.9099;-2.0784,-3.2849,-2.2185;-1.4152,-3.1581,-.5804; 0.000000 1.910268 0.000000 6.873972 5.248379 0.000000 3.043879 1.647443 3.986455 0.000000 2.924641 1.595767 5.673868 2.439970 0.000000 5.339885 3.534680 2.231253 2.845301 3.892983 0.000000 2.993652 1.649322 5.005349 2.603321 2.639957 2.999147 0.000000 7.868520 6.095847 1.442762 5.010327 6.249745 2.702530 5.696573 0.000000 4.939315 3.681039 2.327605 2.383143 4.631788 2.387145 3.688154 3.687354 0.000000 3.658750 2.650470 3.552728 1.360537 3.760995 2.984747 3.148626 4.827449 1.397982 0.000000 5.612943 3.974908 1.323317 2.843349 4.535770 1.207680 3.698260 2.383637 1.485097 2.512290 0.000000 8.033647 6.209264 2.425781 5.126260 5.993615 3.211172 6.083221 1.517594 4.405957 5.269819 3.117177 0.000000 9.183554 7.481071 2.365022 6.307464 7.729719 4.100235 7.041631 1.514768 4.625297 5.909914 3.577803 2.521557 0.000000 5.887065 4.895742 2.781839 3.645815 5.976208 3.539690 4.812791 4.179736 1.394837 2.405527 2.492503 5.140601 4.697639 0.000000 3.568536 3.304245 4.692749 2.381710 4.591623 4.333928 3.958057 6.055616 2.416051 1.388456 3.783495 6.554078 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2.485078 1.758372 0.000000 8.311256 6.580466 2.686124 5.314314 6.367227 3.883821 6.679823 2.163480 4.564494 5.387103 3.523236 1.090781 2.782342 5.182500 6.566105 6.406151 7.007587 5.558158 3.060525 1.763196 1.770991 0.000000 9.997149 8.226339 3.321515 7.143069 8.338483 4.763061 7.716058 2.143731 5.615426 6.863219 4.445644 2.767784 1.089679 5.762084 8.002138 7.079557 8.092106 7.465118 2.486360 2.561522 3.762276 3.129771 0.000000 9.289429 7.670788 2.629203 6.548318 8.115836 4.314689 7.083679 2.167104 4.606703 5.974150 3.729151 3.473814 1.089828 4.435775 6.953600 5.684071 6.826865 7.492288 2.485472 3.761259 4.316139 3.786106 1.760231 0.000000 9.467581 7.833612 2.637728 6.501203 8.074777 4.673641 7.595446 2.165515 4.791820 6.041736 3.956384 2.784471 1.090582 4.738563 7.025900 5.947193 6.984515 7.421903 3.062943 3.121304 3.792005 2.600697 1.762351 1.768604 0.000000 6.886009 5.767452 2.516527 4.521157 6.754301 3.780137 5.506375 3.761919 2.145003 3.385996 2.689453 4.912546 3.970510 1.081420 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0344,.1015,.2303;-2.3217,-.7905,.164;2.8828,.163,-.0239;-1.1023,-.0687,-.7071;-2.3513,-2.1686,-.657;1.1485,-1.0302,.7667;-1.614,-1.0888,1.6368;3.8035,-.9445,.2489;.7949,1.2263,.0059;-.5442,1.1546,-.4131;1.5897,-.0015,.2875;3.7027,-1.9663,-.875;5.1772,-.3095,.3754;1.3819,2.4887,.1745;-1.2755,2.3187,-.6433;.6472,3.6494,-.0285;-.6841,3.5602,-.4367;-1.193,-3.0239,-.7537;3.4962,-1.3975,1.194;4.3991,-2.7888,-.6919;2.6938,-2.3763,-.9325;3.9566,-1.5038,-1.8324;5.9212,-1.0775,.6008;5.1905,.4308,1.178;5.4601,.1834,-.5581;2.4202,2.5422,.4752;-2.2986,2.2286,-.9825;1.1104,4.617,.1221;-1.2629,4.4603,-.6088;-.5968,-1.1046,1.6647;-2.0792,-.7052,2.4446;-.3911,-2.5142,-1.2903;-1.5194,-3.903,-1.3061;-.8481,-3.3136,.2416; 0.5036188 0.2477417 0.1796990 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= 519 518 519 519 519 MxSgAt= 34 MxSgA2= 34. 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= 508 RedAO= T EigKep= 2.78D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 9.99D-07 NBFU= 506 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= 518 518 518 518 518 MxSgAt= 34 MxSgA2= 34. 1 2.57310731e+00 1.87649601e-01 6.01351238e-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 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011934489 0.007603113 0.001972684 -0.000650620 -0.000999345 -0.000550441 0.009932146 0.008317391 -0.002739392 -0.001894848 -0.008504072 -0.006573522 -0.004927296 0.001661736 -0.001161125 -0.008249768 -0.014735455 0.002601165 0.002425291 -0.004044459 0.003311007 0.006173259 -0.008433456 -0.000246578 0.001984791 -0.001312258 -0.000514029 0.004067393 0.006560676 0.003275081 -0.006572748 0.008306069 0.001703477 -0.001644129 -0.002258801 -0.003631816 0.003846638 0.000784861 0.001107634 0.005253713 0.000197646 0.002158657 -0.004591938 0.002391036 -0.001858763 0.002635800 0.003655980 0.001851121 -0.002446211 0.004749756 0.001172576 0.007518998 -0.010611204 -0.004054692 -0.002351581 0.001296426 0.000523436 0.001347373 -0.001662167 0.000115725 -0.001967258 0.000778704 0.001289602 0.000483943 0.002057023 -0.000370223 0.000999151 -0.002097296 -0.000269964 -0.000989228 0.001124207 0.001543198 -0.000779162 0.001465518 -0.001345682 0.000802435 -0.001719592 -0.000658105 -0.000097962 -0.000724407 -0.000396276 0.000821342 0.001158721 0.000704462 -0.000722084 0.001509260 0.000135567 0.004022036 -0.000063573 -0.001924349 -0.001545718 0.000625620 0.001722007 0.000910968 0.002826347 0.000225104 -0.001491820 -0.000280631 -0.001104252 -0.000368418 0.000376625 0.001986708 0.014735455 0.003940350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1524.40004219680 -1524.40004335618 -0.000001159381 -1524.40004335221 0.000000003964 -1524.40004337260 -0.000000020388 -1524.40004337315 -0.000000000548 -1524.40004337332 -0.000000000172 -1524.40004337349 -0.000000000169 -1524.40004337340 0.000000000089 -1524.40004337350 -0.000000000102 -1524.40004337343 0.000000000073 -1524.40004337 10 1.520195876946e+03 -6.978312603909e+03 2.240783989384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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) PT32887.800S 2024-09-24T19:01:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.293111 0.296109 0.119820 -0.209021 -0.037424 -0.271448 -0.643067 -0.070558 1.009971 -0.105968 -0.489984 -0.290847 -0.555690 -0.135131 -0.233205 -0.419228 -0.097086 -0.350853 0.166958 0.144225 0.160862 0.152950 0.150403 0.146156 0.156879 0.142302 0.175843 0.128881 0.135446 0.309842 0.309001 0.165945 0.159650 0.171378 -0.00000 -88.79884 -77.19101 -19.18572 -19.16626 -19.15165 -19.13411 -14.31880 -10.32921 -10.26462 -10.25347 -10.22695 -10.21156 -10.20189 -10.19932 -10.19341 -10.19109 -10.18278 -10.17965 -7.88692 -6.67200 -5.85155 -5.84357 -5.84315 -4.83490 -4.83358 -4.83193 -1.13029 -1.09241 -1.04790 -1.04192 -0.89919 -0.88076 -0.82342 -0.78414 -0.77227 -0.74498 -0.71575 -0.69309 -0.68190 -0.64594 -0.63444 -0.59275 -0.57738 -0.55490 -0.53833 -0.53338 -0.51643 -0.50874 -0.49139 -0.49048 -0.48412 -0.46833 -0.46451 -0.45638 -0.45160 -0.44409 -0.43470 -0.42160 -0.41208 -0.40504 -0.39187 -0.38798 -0.38450 -0.37872 -0.36921 -0.35827 -0.35280 -0.34226 -0.32698 -0.32617 -0.30461 -0.29747 -0.28049 -0.26451 -0.24058 -0.23706 -0.06658 -0.03159 -0.00995 0.00109 0.00417 0.01123 0.01459 0.01853 0.02088 0.03159 0.03463 0.03715 0.03918 0.04387 0.04665 0.05170 0.05388 0.05676 0.06177 0.06397 0.06994 0.07293 0.07400 0.07600 0.07939 0.08949 0.09256 0.09801 0.09905 0.10150 0.10414 0.11188 0.11516 0.11793 0.12151 0.12380 0.12694 0.13170 0.13344 0.13567 0.13968 0.14279 0.14856 0.15066 0.15521 0.16132 0.16374 0.16699 0.16866 0.17548 0.17991 0.18014 0.18450 0.19225 0.19626 0.19860 0.20172 0.20355 0.20766 0.20886 0.21454 0.21782 0.22172 0.22194 0.22784 0.23039 0.23339 0.23515 0.23898 0.24114 0.24642 0.24873 0.25509 0.25605 0.26128 0.26308 0.26654 0.27047 0.27805 0.28274 0.28420 0.28651 0.28773 0.30002 0.30758 0.31205 0.31706 0.32137 0.32703 0.32787 0.33020 0.33838 0.34446 0.34579 0.34973 0.35751 0.36214 0.37060 0.37628 0.37865 0.38607 0.39190 0.39423 0.40294 0.40404 0.40953 0.41118 0.42015 0.43380 0.45011 0.45215 0.45928 0.47058 0.47308 0.48277 0.49214 0.50028 0.51389 0.51983 0.52519 0.53362 0.53778 0.54491 0.54968 0.55733 0.56257 0.56912 0.57179 0.58758 0.59809 0.60493 0.60933 0.61825 0.62141 0.62942 0.63311 0.63952 0.65510 0.65734 0.66168 0.66876 0.67507 0.67889 0.68817 0.69642 0.69897 0.70625 0.70684 0.71223 0.72008 0.72859 0.73452 0.74540 0.75446 0.76248 0.77466 0.78024 0.78832 0.79923 0.80929 0.81483 0.82665 0.82875 0.84092 0.84683 0.85357 0.85659 0.86235 0.87367 0.88212 0.89065 0.89665 0.90763 0.91891 0.92486 0.93076 0.93443 0.95883 0.96920 0.97704 0.99617 0.99959 1.01207 1.01785 1.02635 1.02872 1.04501 1.05010 1.05595 1.07939 1.09535 1.10434 1.11262 1.12318 1.13389 1.14609 1.16769 1.17091 1.19907 1.20616 1.21307 1.23034 1.25749 1.26451 1.27929 1.28112 1.29992 1.30305 1.31738 1.32446 1.34515 1.36854 1.38850 1.40539 1.42385 1.43484 1.44067 1.44360 1.46169 1.46467 1.47328 1.48742 1.49552 1.50529 1.50935 1.51482 1.53148 1.53497 1.54947 1.55256 1.56194 1.56764 1.57237 1.57525 1.58536 1.60251 1.61674 1.63009 1.63334 1.64025 1.64817 1.66246 1.66703 1.67818 1.68666 1.69598 1.70689 1.72277 1.73057 1.73241 1.74700 1.75848 1.76452 1.77539 1.77967 1.78745 1.80112 1.81230 1.81759 1.83118 1.84351 1.85876 1.88220 1.88489 1.90076 1.91118 1.91782 1.93686 1.94456 1.94617 1.95240 1.95514 1.98179 1.98796 2.00863 2.01384 2.02328 2.03213 2.04708 2.05427 2.06953 2.07866 2.09876 2.10870 2.12556 2.14398 2.17051 2.20588 2.21495 2.25213 2.25845 2.27588 2.30187 2.32489 2.35034 2.36254 2.38481 2.39925 2.44160 2.44897 2.45717 2.46115 2.47130 2.48603 2.49621 2.50517 2.51133 2.51937 2.54371 2.54875 2.55169 2.56426 2.56988 2.59003 2.59094 2.62400 2.65116 2.66084 2.67753 2.68254 2.68880 2.70097 2.70949 2.71902 2.72739 2.74000 2.75432 2.75607 2.78845 2.79752 2.80685 2.80807 2.81578 2.82674 2.85931 2.86190 2.87361 2.88931 2.89937 2.91508 2.92057 2.93850 2.95416 2.97843 3.00297 3.01151 3.03298 3.06192 3.07001 3.08329 3.09764 3.10606 3.13022 3.13077 3.13608 3.15835 3.20708 3.21864 3.23270 3.29461 3.33283 3.35635 3.36629 3.38658 3.39904 3.42927 3.53049 3.53275 3.57025 3.62926 3.68481 3.76378 3.77467 3.78368 3.78589 3.82215 3.82763 3.83501 3.94634 3.98500 4.01748 4.02048 4.04081 4.10144 4.15567 4.17639 4.19596 4.28576 4.29445 4.33941 4.75686 4.82815 5.02630 5.06897 5.09594 5.11632 5.11893 5.21603 5.32758 5.35841 5.47807 5.62677 5.69742 5.91222 7.20195 7.97059 13.94858 13.98344 14.06998 17.37125 17.39443 17.49117 23.58736 23.79293 23.84964 23.90581 23.92158 23.94219 23.95213 23.96295 24.03252 24.07895 24.17320 35.58163 49.89764 49.91024 49.95567 50.00299 163.31781 189.16413 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 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276348 0.337841 0.099050 -0.239403 -0.059045 -0.271486 -0.634552 -0.066763 0.658905 -0.023948 -0.396271 -0.286218 -0.559389 -0.209740 -0.039361 -0.456067 -0.014824 -0.369519 0.169474 0.145564 0.162348 0.152662 0.151464 0.147714 0.157457 0.146311 0.174505 0.131389 0.138210 0.318443 0.301972 0.171452 0.163185 0.174988 -0.00000 2.71594644e+00 2.68461924e-01 3.53339364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9032 0.6824 0.8981 6.9948 -130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377 -9.9373 11.0490 -1.1117 -6.4670 0.1550 1.2377 157.6166 2.8013 14.7944 8.0971 -4.3369 8.9313 0.4480 -14.4436 -12.5131 8.5339 -5303.0162 -2263.2932 -420.5388 -135.5622 35.8945 6.9528 23.4879 -17.8657 3.6068 -1262.0275 -939.4536 -526.7703 -12.2021 36.8663 4.6403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1524.4000434 2.824E-9 1.097E-5 -8.4090259,7.7364757,0.6725502,-2.3956003,-0.2425935,3.7477405 C01 [X(C11H16N1O4P1S1)] 2.736765 -0.1991788 0.2091192 -0.000013575 0.000012499 -0.000001766 0.000013608 0.000003112 -0.000017421 0.000033744 -0.000012333 -0.000013016 -0.000014731 0.000014571 0.000000772 0.000028423 -0.000032925 0.000001872 -0.000003160 -0.000009055 -0.000000801 -0.000010556 -0.000009072 0.000027939 -0.000014620 0.000021605 0.000018751 0.000008136 -0.000004935 0.000005335 0.000019299 0.000003839 0.000006991 -0.000031921 0.000018212 0.000009031 0.000001135 -0.000016518 -0.000023360 0.000016295 -0.000002850 0.000000753 0.000000064 -0.000005540 0.000000469 -0.000007989 -0.000008567 -0.000006940 -0.000009820 0.000004482 -0.000001376 0.000010506 -0.000000094 0.000005908 -0.000028299 0.000023643 -0.000003301 0.000000170 -0.000003062 -0.000002854 -0.000000699 0.000003803 0.000001293 -0.000000309 0.000003888 0.000003896 -0.000000030 0.000003200 0.000003359 -0.000004430 0.000000222 -0.000000241 -0.000003907 -0.000000032 0.000000003 -0.000003619 0.000000111 0.000000368 -0.000000108 -0.000002741 -0.000000327 -0.000001293 -0.000002946 0.000000590 0.000000673 -0.000002209 0.000002323 0.000000937 -0.000000711 0.000001621 0.000002515 -0.000004821 -0.000016898 0.000005887 0.000003439 -0.000001068 0.000005648 -0.000001451 0.000002597 0.000001119 0.000004439 -0.000003949 0.000000909 -0.000001202 -0.000000552 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9441,.5099,.4409;-2.3808,-.528,-.0199;2.8972,-.2299,-.3105;-1.1006,.2659,-.7255;-2.6363,-1.572,-1.2111;1.0373,-1.3785,.2166;-1.6735,-1.3511,1.2375;3.6579,-1.4749,-.4529;.9863,1.0282,.1955;-.3627,1.2588,-.1222;1.6053,-.317,.0352;3.3729,-2.0808,-1.82;5.1121,-1.0887,-.2472;1.7543,2.0929,.689;-.9263,2.5201,.0631;1.1876,3.3431,.8995;-.1557,3.5528,.5862;-1.6171,-2.4957,-1.6476;3.3209,-2.1535,.3339;3.9495,-3.001,-1.9452;2.3141,-2.3221,-1.9204;3.6579,-1.3828,-2.6114;5.7451,-1.9766,-.3196;5.2591,-.6386,.7367;5.431,-.373,-1.0091;2.7991,1.9195,.9118;-1.9626,2.6689,-.2083;1.7901,4.1509,1.2971;-.6045,4.528,.7362;-.6689,-1.5035,1.1817;-2.0509,-1.1785,2.1561;-.769,-1.9517,-2.0665;-2.0852,-3.1139,-2.4111;-1.2838,-3.1183,-.814; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization isocarbophos CONF73 gas EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9441,.5099,.4409;-2.3808,-.528,-.0199;2.8972,-.2299,-.3105;-1.1006,.2659,-.7255;-2.6363,-1.572,-1.2111;1.0373,-1.3785,.2166;-1.6735,-1.3511,1.2375;3.6579,-1.4749,-.4529;.9863,1.0282,.1955;-.3627,1.2588,-.1222;1.6053,-.317,.0352;3.3729,-2.0808,-1.82;5.1121,-1.0887,-.2472;1.7543,2.0929,.689;-.9263,2.5201,.0631;1.1876,3.3431,.8995;-.1557,3.5528,.5862;-1.6171,-2.4957,-1.6476;3.3209,-2.1535,.3339;3.9495,-3.001,-1.9452;2.3141,-2.3221,-1.9204;3.6579,-1.3828,-2.6114;5.7451,-1.9766,-.3196;5.2591,-.6386,.7367;5.431,-.373,-1.0091;2.7991,1.9195,.9118;-1.9626,2.6689,-.2083;1.7901,4.1509,1.2971;-.6045,4.528,.7362;-.6689,-1.5035,1.1817;-2.0509,-1.1785,2.1561;-.769,-1.9517,-2.0665;-2.0852,-3.1139,-2.4111;-1.2838,-3.1183,-.814; Optimization isocarbophos CONF73 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 2 4 5 7 8 11 10 18 11 30 31 12 13 19 10 11 14 15 20 21 22 23 24 25 16 26 17 27 17 28 29 32 33 34 1.9322 1.6634 1.6044 1.661 1.4659 1.3402 1.3763 1.4431 1.2175 1.0177 1.008 1.5223 1.5186 1.0923 1.405 1.4895 1.4024 1.3939 1.0931 1.0905 1.0931 1.0928 1.092 1.0929 1.3886 1.0822 1.3906 1.0816 1.3953 1.0833 1.084 1.0912 1.0883 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 4 4 5 8 2 2 2 2 30 3 3 3 12 12 13 10 10 11 4 4 9 3 3 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 10 10 17 14 14 17 15 15 16 5 5 5 32 32 33 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 5 7 5 7 7 11 10 18 30 31 31 12 13 19 13 19 19 11 14 14 9 15 15 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 17 27 27 17 28 28 16 29 29 32 33 34 33 34 34 117.8693 113.4399 115.479 96.7893 103.2901 107.8995 118.036 124.8226 121.9111 116.9389 116.4601 116.4374 109.1565 105.5312 107.3143 113.7102 109.9891 110.8452 121.5277 118.7354 119.7327 119.7035 119.6236 120.4427 123.0129 111.6959 125.2751 109.8271 110.6434 110.3171 108.3809 108.4861 109.1324 109.8241 110.8399 110.581 108.4569 108.4754 108.5984 120.887 118.6492 120.4617 119.863 118.5888 121.5482 119.6152 119.9991 120.3837 120.4211 119.3874 120.1862 110.2407 105.7867 110.4575 110.3727 109.868 110.0492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 7 1 4 7 1 1 4 4 5 5 11 11 11 8 8 2 2 2 2 2 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 11 11 14 14 10 10 14 14 10 10 11 11 4 4 9 9 9 9 26 26 10 10 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 11 11 10 10 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 18 18 18 30 31 30 31 30 31 12 13 19 6 9 9 15 32 33 34 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 15 4 15 3 6 3 6 16 26 16 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 63.3758 -175.5526 -65.3001 -176.1989 59.4184 -46.9452 -150.0475 -5.8754 -19.9098 124.2623 81.8578 -133.9702 81.1011 -156.327 -38.0655 -1.0154 177.594 113.2742 -72.213 -64.2518 176.4189 57.3598 178.951 -61.4426 59.4189 61.4247 -178.9689 -58.1074 -63.5573 56.0491 176.9106 178.8759 59.053 -61.4418 -61.5178 178.6593 58.1645 63.0048 -56.818 -177.3129 -6.8887 178.6443 173.8602 -0.6068 146.8723 -34.556 -33.884 144.6877 1.9095 -178.6083 -177.3554 2.1268 -175.5146 4.428 -1.0432 178.8995 -1.5452 178.9623 178.982 -0.5106 1.4298 -179.4066 -178.5111 0.6525 -0.1443 -179.3012 179.3463 0.1893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00233 0.00255 0.00304 0.00381 0.00511 0.00651 0.00701 0.01150 0.01697 0.01771 0.01831 0.02108 0.02187 0.02198 0.02468 0.02732 0.02804 0.03073 0.03731 0.04388 0.04472 0.04483 0.04624 0.05773 0.06661 0.06919 0.07518 0.08325 0.08491 0.08705 0.09826 0.11021 0.11051 0.11648 0.12201 0.12219 0.12269 0.12465 0.12594 0.12644 0.12650 0.13532 0.13630 0.14710 0.14909 0.15294 0.16326 0.17608 0.18630 0.18758 0.18968 0.19144 0.19306 0.19402 0.19419 0.20156 0.21888 0.22751 0.24078 0.25637 0.26388 0.28507 0.28916 0.28963 0.29989 0.31661 0.32417 0.33376 0.33497 0.33521 0.33587 0.33761 0.34078 0.34167 0.34422 0.34494 0.34691 0.35399 0.35705 0.35949 0.36011 0.36248 0.36781 0.39060 0.40167 0.41841 0.43577 0.44784 0.46126 0.46706 0.47557 0.47745 0.51046 0.75480 0.82859 Angle between quadratic step and forces= 73.44 degrees. 1 2 3 0.00176644 0.00000283 0.00000000 0.00000257 0.00000008 0.00000008 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 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 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 3.65135 3.14344 3.03189 3.13885 2.77018 2.53260 2.60089 2.72699 2.30081 1.92314 1.90490 2.87666 2.86979 2.06412 2.65505 2.81467 2.65019 2.63406 2.06570 2.06081 2.06569 2.06510 2.06352 2.06525 2.62413 2.04515 2.62786 2.04389 2.63669 2.04723 2.04838 2.06207 2.05661 2.06449 2.05721 1.97990 2.01549 1.68929 1.80275 1.88320 2.06012 2.17856 2.12775 2.04097 2.03261 2.03222 1.90514 1.84187 1.87299 1.98462 1.91967 1.93461 2.12106 2.07232 2.08973 2.08922 2.08783 2.10212 2.14698 1.94946 2.18646 1.91684 1.93109 1.92540 1.89160 1.89344 1.90472 1.91679 1.93452 1.93000 1.89293 1.89325 1.89540 2.10988 2.07082 2.10245 2.09200 2.06976 2.12142 2.08768 2.09438 2.10109 2.10175 2.08370 2.09764 1.92406 1.84633 1.92785 1.92637 1.91756 1.92072 1.10612 -3.06397 -1.13970 -3.07525 1.03705 -0.81935 -2.61882 -0.10254 -0.34749 2.16879 1.42869 -2.33822 1.41548 -2.72842 -0.66437 -0.01772 3.09960 1.97701 -1.26036 -1.12141 3.07909 1.00112 3.12328 -1.07237 1.03706 1.07206 -3.12360 -1.01417 -1.10928 0.97824 3.08767 3.12197 1.03067 -1.07236 -1.07369 3.11819 1.01516 1.09964 -0.99166 -3.09469 -0.12023 3.11793 3.03443 -0.01059 2.56340 -0.60312 -0.59139 2.52528 0.03333 -3.11730 -3.09544 0.03712 -3.06331 0.07728 -0.01821 3.12239 -0.02697 3.12348 3.12382 -0.00891 0.02495 -3.13124 -3.11561 0.01139 -0.00252 -3.12940 3.13018 0.00330 0.00002 -0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00007 0.00018 -0.00010 0.00009 -0.00001 -0.00010 0.00001 0.00003 0.00002 0.00008 0.00003 -0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00032 0.00023 -0.00002 0.00004 0.00036 -0.00029 0.00001 -0.00014 0.00016 -0.00053 -0.00018 -0.00035 -0.00000 0.00002 0.00005 -0.00003 -0.00003 -0.00000 -0.00004 -0.00001 0.00005 0.00005 -0.00008 0.00003 -0.00003 -0.00000 0.00003 0.00001 -0.00006 -0.00005 0.00005 0.00005 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00020 -0.00001 -0.00015 0.00000 -0.00008 0.00003 0.00143 0.00159 0.00138 0.00064 0.00089 0.00055 -0.00173 -0.00351 -0.00186 -0.00365 -0.00177 -0.00356 0.00019 0.00017 0.00020 -0.00010 -0.00005 -0.00055 -0.00046 0.00422 0.00412 0.00417 -0.00009 -0.00006 -0.00012 -0.00009 -0.00007 -0.00012 -0.00004 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00004 -0.00006 -0.00002 -0.00010 -0.00012 -0.00009 0.00013 0.00005 0.00005 -0.00002 0.00018 0.00024 0.00026 0.00032 0.00001 0.00003 -0.00006 -0.00004 -0.00007 -0.00004 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00005 -0.00007 0.00018 -0.00010 0.00009 -0.00001 -0.00010 0.00001 0.00003 0.00002 0.00008 0.00003 -0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00032 0.00023 -0.00002 0.00004 0.00036 -0.00029 0.00001 -0.00014 0.00016 -0.00053 -0.00018 -0.00035 -0.00000 0.00002 0.00005 -0.00003 -0.00003 -0.00000 -0.00004 -0.00001 0.00005 0.00005 -0.00008 0.00003 -0.00003 -0.00000 0.00003 0.00001 -0.00006 -0.00005 0.00005 0.00005 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00020 -0.00001 -0.00015 0.00000 -0.00008 0.00003 0.00143 0.00159 0.00138 0.00064 0.00089 0.00055 -0.00173 -0.00351 -0.00186 -0.00365 -0.00177 -0.00356 0.00019 0.00017 0.00020 -0.00010 -0.00005 -0.00055 -0.00046 0.00422 0.00412 0.00417 -0.00009 -0.00006 -0.00012 -0.00009 -0.00007 -0.00012 -0.00004 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00004 -0.00006 -0.00002 -0.00010 -0.00012 -0.00009 0.00013 0.00005 0.00005 -0.00002 0.00018 0.00024 0.00026 0.00032 0.00001 0.00003 -0.00006 -0.00004 -0.00007 -0.00004 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 3.65138 3.14349 3.03182 3.13903 2.77008 2.53269 2.60088 2.72690 2.30082 1.92318 1.90492 2.87674 2.86982 2.06412 2.65505 2.81461 2.65018 2.63404 2.06568 2.06081 2.06568 2.06509 2.06352 2.06525 2.62414 2.04515 2.62787 2.04389 2.63667 2.04723 2.04838 2.06206 2.05660 2.06450 2.05689 1.98013 2.01546 1.68933 1.80312 1.88291 2.06013 2.17842 2.12791 2.04044 2.03243 2.03187 1.90514 1.84188 1.87304 1.98459 1.91964 1.93461 2.12102 2.07231 2.08978 2.08927 2.08775 2.10215 2.14695 1.94946 2.18649 1.91685 1.93103 1.92535 1.89165 1.89348 1.90473 1.91678 1.93448 1.92997 1.89297 1.89329 1.89541 2.10987 2.07081 2.10247 2.09198 2.06973 2.12148 2.08769 2.09436 2.10110 2.10174 2.08371 2.09764 1.92427 1.84632 1.92770 1.92637 1.91748 1.92075 1.10755 -3.06238 -1.13832 -3.07461 1.03794 -0.81880 -2.62055 -0.10606 -0.34936 2.16514 1.42692 -2.34178 1.41567 -2.72825 -0.66416 -0.01783 3.09956 1.97646 -1.26082 -1.11718 3.08321 1.00528 3.12320 -1.07244 1.03694 1.07197 -3.12366 -1.01429 -1.10933 0.97822 3.08760 3.12194 1.03062 -1.07237 -1.07373 3.11814 1.01514 1.09954 -0.99179 -3.09478 -0.12010 3.11798 3.03449 -0.01062 2.56359 -0.60287 -0.59113 2.52560 0.03334 -3.11727 -3.09550 0.03708 -3.06338 0.07725 -0.01819 3.12243 -0.02696 3.12347 3.12381 -0.00894 0.02496 -3.13124 -3.11563 0.01135 -0.00254 -3.12941 3.13018 0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.011157 0.001766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067379e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 526 A 508 A 508 804 526 76 76 1692.9708607267 34 34 34 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 -0.0381665212 0.000000 1.932209 0.000000 6.922128 5.294468 0.000000 3.083078 1.663437 4.049795 0.000000 2.962072 1.604407 5.764773 2.443800 0.000000 5.332081 3.530320 2.248677 2.857001 3.946063 0.000000 3.041978 1.661008 4.954344 2.606969 2.640303 2.896832 0.000000 7.907482 6.127805 1.465917 5.074232 6.340423 2.706435 5.594327 0.000000 4.963656 3.715638 2.343181 2.405133 4.675821 2.407375 3.717787 3.717960 0.000000 3.701943 2.697410 3.588713 1.376332 3.790589 3.005067 3.221655 4.873139 1.404991 0.000000 5.625345 3.992117 1.340195 2.870610 4.595613 1.217537 3.642251 2.406631 1.489459 2.526074 0.000000 8.084635 6.225461 2.435310 5.168850 6.061325 3.177368 5.945286 1.522263 4.407266 5.290550 3.110750 0.000000 9.221946 7.517338 2.376409 6.376655 7.823080 4.111333 6.951137 1.518627 4.658303 5.958209 3.601797 2.546109 0.000000 5.919360 4.946791 2.774996 3.672740 6.026539 3.576005 4.890004 4.201984 1.402421 2.415652 2.501444 5.131732 4.719580 0.000000 3.645632 3.378392 4.724578 2.394530 4.614475 4.367931 4.113906 6.102554 2.429290 1.393883 3.802521 6.572494 7.041509 2.785643 0.000000 5.879759 5.344553 4.141573 4.164782 6.575334 4.773056 5.507815 5.580646 2.427860 2.791323 3.783839 6.448967 6.029708 1.388630 2.417743 0.000000 4.861255 4.687343 4.942998 3.662900 5.970520 5.087013 5.174602 6.395377 2.798269 2.409769 4.287205 7.069526 7.070266 2.406246 1.390601 1.395274 0.000000 4.337073 2.665381 5.225045 2.956935 1.443062 3.430640 3.104270 5.504062 4.753194 4.242234 4.238202 5.010157 7.015901 6.154747 5.344354 6.960247 6.611309 0.000000 7.738579 5.939473 2.072455 5.150304 6.181715 2.414354 5.138546 1.092283 3.948768 5.041914 2.530856 2.155726 2.163294 4.540061 6.320987 5.923063 6.686724 5.331733 0.000000 8.962631 7.063667 3.385055 6.137096 6.778910 3.973238 6.668563 2.154299 5.440380 6.329631 4.076861 1.093119 2.809165 6.140496 7.634766 7.481118 8.137133 5.597413 2.511508 0.000000 7.263698 5.373371 2.703577 4.448150 5.056911 2.662224 5.178435 2.162654 4.179113 4.818902 2.889135 1.090533 3.485610 5.158947 6.154840 6.427671 6.848188 3.944500 2.474669 1.770869 0.000000 8.407665 6.626640 2.683645 5.377554 6.450842 3.855528 6.575622 2.160490 4.563885 5.416552 3.514707 1.093114 2.791154 5.157202 6.587912 6.384519 7.009145 5.476596 3.063081 1.774135 1.779206 0.000000 10.032048 8.259496 3.340887 7.215092 8.438405 4.775825 7.606047 2.150830 5.651589 6.914642 4.474150 2.808844 1.092803 5.788334 8.054499 7.110240 8.137236 7.499023 2.516961 2.629874 3.801814 3.156217 0.000000 9.279324 7.678127 2.615746 6.588037 8.185533 4.317584 6.987151 2.162988 4.618219 5.995228 3.734411 3.489201 1.091966 4.443777 6.977873 5.697099 6.849154 7.511064 2.492754 3.806389 4.309003 3.785183 1.772622 0.000000 9.527579 7.875741 2.632212 6.568919 8.158415 4.670961 7.515213 2.160435 4.813524 6.084125 3.966045 2.794612 1.092882 4.741616 7.066519 5.954710 7.012059 7.388443 3.070218 3.158662 3.787381 2.594373 1.773571 1.774262 0.000000 6.904990 5.804279 2.474554 4.541192 6.800042 3.803144 5.550447 3.757900 2.143227 3.391520 2.682423 4.877941 3.967760 1.082248 3.867730 2.150191 3.391817 6.748836 4.146752 5.804922 5.123259 4.904639 5.037374 3.553363 3.984079 0.000000 3.001458 3.229615 5.659664 2.604781 4.409612 5.055880 4.281901 6.987201 3.398719 2.134374 4.658881 7.322899 8.010842 3.866849 1.081579 3.406764 2.162745 5.372499 7.173936 8.373637 6.792057 7.333561 9.000144 7.999150 8.034973 4.948745 0.000000 6.846240 6.404936 4.795910 5.247861 7.657398 5.684019 6.501751 6.180603 3.407399 3.874671 4.646317 7.145268 6.393265 2.146222 3.400156 1.083349 2.156271 8.028509 6.558635 8.143966 7.247493 7.027508 7.470017 5.940251 6.248224 2.478969 4.306499 0.000000 5.233044 5.412018 5.999610 4.532981 6.717897 6.152443 5.996540 7.457661 3.882207 3.388640 5.371110 8.125892 8.074344 3.390575 2.141980 2.154684 1.083955 7.485971 7.759719 9.198628 7.905695 8.019462 9.151096 7.815120 7.968326 4.291801 2.488536 2.488247 0.000000 3.915315 2.307868 4.070102 2.637097 3.098523 1.964176 1.017684 4.625277 3.181445 3.069876 2.809655 5.067408 5.969380 4.364414 4.184102 5.197587 5.116992 3.144540 4.130316 5.774859 4.380762 5.755227 6.604293 6.007249 6.579199 4.880178 4.584163 6.166964 6.048241 0.000000 3.062164 2.295030 5.609689 3.360501 3.440280 3.652253 1.008029 6.283725 4.235391 3.739197 4.313809 6.785343 7.556027 5.228206 4.396050 5.701922 5.333069 4.048570 5.755672 7.493145 6.081063 7.440529 8.218542 7.466144 8.163766 5.888011 4.516730 6.625260 6.055790 1.721995 0.000000 4.735813 2.968737 4.414703 2.612695 2.088709 2.967152 3.477789 4.735846 4.132551 3.775288 3.567444 4.151195 6.216257 5.506232 4.955549 6.376531 6.141047 1.091202 4.746576 4.835272 3.108710 4.496423 6.744328 6.776457 6.484609 6.048763 5.121295 7.423229 7.061782 3.280466 4.480122 0.000000 4.972126 3.534465 6.128250 3.903125 2.030117 4.434760 4.072990 6.285236 5.778121 5.227553 5.237115 5.586353 7.783658 7.173828 6.261625 7.960199 7.559918 1.088310 6.138720 6.053716 4.496867 6.001673 8.184259 8.365133 8.122285 7.761031 6.189407 9.030327 8.396276 4.184242 4.960516 1.789408 0.000000 4.670758 2.922955 5.106581 3.390287 2.092359 3.078374 2.735539 5.220229 4.833825 4.526127 4.112792 4.875688 6.734048 6.216503 5.717398 7.126888 6.909124 1.092481 4.842676 5.355394 3.847415 5.537358 7.138131 7.166784 7.256880 6.710214 5.858241 8.169810 7.831336 2.639767 3.629427 1.787325 1.786939 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0344,.1015,.2303;-2.3217,-.7905,.164;2.8828,.163,-.0239;-1.1023,-.0687,-.7071;-2.3513,-2.1686,-.657;1.1485,-1.0302,.7667;-1.614,-1.0888,1.6368;3.8035,-.9445,.2489;.7949,1.2263,.0059;-.5442,1.1546,-.4131;1.5897,-.0015,.2875;3.7027,-1.9663,-.875;5.1772,-.3095,.3754;1.3819,2.4887,.1745;-1.2755,2.3187,-.6433;.6472,3.6494,-.0285;-.6841,3.5602,-.4367;-1.193,-3.0239,-.7537;3.4962,-1.3975,1.194;4.3991,-2.7888,-.6919;2.6938,-2.3763,-.9325;3.9566,-1.5038,-1.8324;5.9212,-1.0775,.6008;5.1905,.4308,1.178;5.4601,.1834,-.5581;2.4202,2.5422,.4752;-2.2986,2.2286,-.9825;1.1104,4.617,.1221;-1.2629,4.4603,-.6088;-.5968,-1.1046,1.6647;-2.0792,-.7052,2.4446;-.3911,-2.5142,-1.2903;-1.5194,-3.903,-1.3061;-.8481,-3.3136,.2416; 0.5036188 0.2477417 0.1796990 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= 508 RedAO= T EigKep= 2.78D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 9.99D-07 NBFU= 506 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= 517 517 517 517 517 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40004337341 -1524.40004337 1 1.520195876932e+03 -6.978312605009e+03 2.240783990498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10518 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8430699591. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 129286 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 2.21D+02 7.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 6.30D+01 1.74D+00. 102 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 5.56D-01 8.10D-02. 102 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 2.66D-03 3.99D-03. 102 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 9.98D-06 2.99D-04. 90 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 2.17D-08 1.96D-05. 36 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 3.05D-11 6.30D-07. 3 vectors produced by pass 7 Test12= 3.27D-14 1.00D-09 XBig12= 3.61D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 639 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.463 -10.158 216.825 5.455 -0.710 135.917 327.980 -17.943 319.575 14.779 -6.549 214.062 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17205.100S 2024-09-24T19:38:37.000 -88.79884 -77.19101 -19.18572 -19.16626 -19.15165 -19.13411 -14.31880 -10.32921 -10.26462 -10.25347 -10.22695 -10.21156 -10.20189 -10.19932 -10.19341 -10.19109 -10.18278 -10.17965 -7.88692 -6.67200 -5.85155 -5.84357 -5.84315 -4.83490 -4.83358 -4.83193 -1.13029 -1.09241 -1.04790 -1.04192 -0.89919 -0.88076 -0.82342 -0.78414 -0.77227 -0.74498 -0.71575 -0.69309 -0.68190 -0.64594 -0.63444 -0.59275 -0.57738 -0.55490 -0.53833 -0.53338 -0.51643 -0.50874 -0.49139 -0.49048 -0.48412 -0.46833 -0.46451 -0.45638 -0.45160 -0.44409 -0.43470 -0.42160 -0.41208 -0.40504 -0.39187 -0.38798 -0.38450 -0.37872 -0.36921 -0.35827 -0.35280 -0.34226 -0.32698 -0.32617 -0.30461 -0.29747 -0.28049 -0.26451 -0.24058 -0.23706 -0.06658 -0.03159 -0.00995 0.00109 0.00417 0.01123 0.01459 0.01853 0.02088 0.03159 0.03463 0.03715 0.03918 0.04387 0.04665 0.05170 0.05388 0.05676 0.06177 0.06397 0.06994 0.07293 0.07400 0.07600 0.07939 0.08949 0.09256 0.09801 0.09905 0.10150 0.10414 0.11188 0.11516 0.11793 0.12151 0.12380 0.12694 0.13170 0.13344 0.13567 0.13968 0.14279 0.14856 0.15066 0.15521 0.16132 0.16374 0.16699 0.16866 0.17548 0.17991 0.18014 0.18450 0.19225 0.19626 0.19860 0.20172 0.20355 0.20766 0.20886 0.21454 0.21782 0.22172 0.22194 0.22784 0.23039 0.23339 0.23515 0.23898 0.24114 0.24642 0.24873 0.25509 0.25605 0.26128 0.26308 0.26654 0.27047 0.27805 0.28274 0.28420 0.28651 0.28773 0.30002 0.30758 0.31205 0.31706 0.32137 0.32703 0.32787 0.33020 0.33838 0.34446 0.34579 0.34973 0.35751 0.36214 0.37060 0.37628 0.37865 0.38607 0.39190 0.39423 0.40294 0.40404 0.40953 0.41118 0.42015 0.43380 0.45011 0.45215 0.45928 0.47058 0.47308 0.48277 0.49214 0.50028 0.51389 0.51983 0.52519 0.53362 0.53778 0.54491 0.54968 0.55733 0.56257 0.56912 0.57179 0.58758 0.59809 0.60493 0.60933 0.61825 0.62141 0.62942 0.63311 0.63952 0.65510 0.65734 0.66168 0.66876 0.67507 0.67889 0.68817 0.69642 0.69897 0.70625 0.70684 0.71223 0.72008 0.72859 0.73452 0.74540 0.75446 0.76248 0.77466 0.78024 0.78832 0.79923 0.80929 0.81483 0.82665 0.82875 0.84092 0.84683 0.85357 0.85659 0.86235 0.87367 0.88212 0.89065 0.89665 0.90763 0.91891 0.92486 0.93076 0.93443 0.95883 0.96920 0.97704 0.99617 0.99959 1.01207 1.01785 1.02635 1.02872 1.04501 1.05010 1.05595 1.07939 1.09535 1.10434 1.11262 1.12318 1.13389 1.14609 1.16769 1.17091 1.19907 1.20616 1.21307 1.23034 1.25749 1.26451 1.27929 1.28112 1.29992 1.30305 1.31738 1.32446 1.34515 1.36854 1.38850 1.40539 1.42385 1.43484 1.44067 1.44360 1.46169 1.46467 1.47328 1.48742 1.49552 1.50529 1.50935 1.51482 1.53148 1.53497 1.54947 1.55256 1.56194 1.56764 1.57237 1.57525 1.58536 1.60251 1.61674 1.63009 1.63334 1.64025 1.64817 1.66246 1.66703 1.67818 1.68666 1.69598 1.70689 1.72277 1.73057 1.73241 1.74700 1.75848 1.76452 1.77539 1.77967 1.78745 1.80112 1.81230 1.81759 1.83118 1.84351 1.85876 1.88220 1.88489 1.90076 1.91118 1.91782 1.93686 1.94456 1.94617 1.95240 1.95514 1.98179 1.98796 2.00863 2.01384 2.02328 2.03213 2.04708 2.05427 2.06953 2.07866 2.09876 2.10870 2.12556 2.14398 2.17051 2.20588 2.21495 2.25213 2.25845 2.27588 2.30187 2.32489 2.35034 2.36254 2.38481 2.39925 2.44160 2.44897 2.45717 2.46115 2.47130 2.48603 2.49621 2.50517 2.51133 2.51937 2.54371 2.54875 2.55169 2.56426 2.56988 2.59003 2.59094 2.62400 2.65116 2.66084 2.67753 2.68254 2.68880 2.70097 2.70949 2.71902 2.72739 2.74000 2.75432 2.75607 2.78845 2.79752 2.80685 2.80807 2.81578 2.82674 2.85931 2.86190 2.87361 2.88931 2.89937 2.91508 2.92057 2.93850 2.95416 2.97843 3.00297 3.01151 3.03298 3.06192 3.07001 3.08329 3.09764 3.10606 3.13022 3.13077 3.13608 3.15835 3.20708 3.21864 3.23270 3.29461 3.33283 3.35635 3.36629 3.38658 3.39904 3.42927 3.53049 3.53275 3.57025 3.62926 3.68481 3.76378 3.77467 3.78368 3.78589 3.82215 3.82763 3.83501 3.94634 3.98500 4.01748 4.02048 4.04081 4.10144 4.15567 4.17639 4.19596 4.28576 4.29445 4.33941 4.75686 4.82815 5.02630 5.06897 5.09594 5.11632 5.11893 5.21603 5.32758 5.35841 5.47807 5.62677 5.69742 5.91222 7.20195 7.97059 13.94858 13.98344 14.06998 17.37125 17.39443 17.49117 23.58736 23.79293 23.84964 23.90581 23.92158 23.94219 23.95213 23.96295 24.03252 24.07895 24.17320 35.58163 49.89764 49.91024 49.95567 50.00299 163.31781 189.16413 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 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276348 0.337841 0.099050 -0.239403 -0.059045 -0.271486 -0.634552 -0.066763 0.658905 -0.023948 -0.396271 -0.286218 -0.559389 -0.209740 -0.039361 -0.456067 -0.014824 -0.369519 0.169474 0.145564 0.162348 0.152662 0.151464 0.147714 0.157457 0.146311 0.174505 0.131389 0.138210 0.318443 0.301972 0.171452 0.163185 0.174988 -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 S P O O O O N C C C C C C C C C C C -0.276348 0.337841 0.099050 -0.239403 -0.059045 -0.271486 -0.014137 0.102712 0.658905 -0.023948 -0.396271 0.174355 -0.102754 -0.063429 0.135144 -0.324678 0.123387 0.140106 -0.00000 2.71594661e+00 2.68461627e-01 3.53339387e-01 2.34463464e+02 -1.01582112e+01 2.16825450e+02 5.45487725e+00 -7.10308002e-01 1.35917284e+02 -5.0451 -2.4427 -0.8006 -0.0025 -0.0021 -0.0015 20.2840 37.3475 55.2593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2251 37.3462 55.2589 59.3930 76.4374 87.6960 107.9154 117.5181 143.0084 153.8932 178.9226 190.0462 222.8602 234.2612 244.9484 267.5749 272.2871 288.4543 318.3549 328.7377 374.4922 391.7706 415.3172 429.5108 438.2829 461.3299 485.8072 507.5431 556.0243 583.1327 589.9677 640.6698 671.9527 721.9880 726.2081 776.2374 796.0401 806.0330 828.9108 863.7546 890.6204 901.6545 908.9877 926.6266 946.9633 960.2318 976.4462 1004.7026 1028.1618 1059.6962 1067.4775 1105.8140 1133.4662 1165.1253 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0.000004439 -0.000003949 0.000000909 -0.000001202 -0.000000553 273.1607609999998 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EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9441,.5099,.4409;-2.3808,-.528,-.0199;2.8972,-.2299,-.3105;-1.1006,.2659,-.7255;-2.6363,-1.572,-1.2111;1.0373,-1.3785,.2166;-1.6735,-1.3511,1.2375;3.6579,-1.4749,-.4529;.9863,1.0282,.1955;-.3627,1.2588,-.1222;1.6053,-.317,.0352;3.3729,-2.0808,-1.82;5.1121,-1.0887,-.2472;1.7543,2.0929,.689;-.9263,2.5201,.0631;1.1876,3.3431,.8995;-.1557,3.5528,.5862;-1.6171,-2.4957,-1.6476;3.3209,-2.1535,.3339;3.9495,-3.001,-1.9452;2.3141,-2.3221,-1.9204;3.6579,-1.3828,-2.6114;5.7451,-1.9766,-.3196;5.2591,-.6386,.7367;5.431,-.373,-1.0091;2.7991,1.9195,.9118;-1.9626,2.6689,-.2083;1.7901,4.1509,1.2971;-.6045,4.528,.7362;-.6689,-1.5035,1.1817;-2.0509,-1.1785,2.1561;-.769,-1.9517,-2.0665;-2.0852,-3.1139,-2.4111;-1.2838,-3.1183,-.814; 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 isocarbophos CONF73 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 526 A 508 A 508 804 526 76 76 1692.9708607267 34 34 34 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 -0.0381665212 0.000000 1.932209 0.000000 6.922128 5.294468 0.000000 3.083078 1.663437 4.049795 0.000000 2.962072 1.604407 5.764773 2.443800 0.000000 5.332081 3.530320 2.248677 2.857001 3.946063 0.000000 3.041978 1.661008 4.954344 2.606969 2.640303 2.896832 0.000000 7.907482 6.127805 1.465917 5.074232 6.340423 2.706435 5.594327 0.000000 4.963656 3.715638 2.343181 2.405133 4.675821 2.407375 3.717787 3.717960 0.000000 3.701943 2.697410 3.588713 1.376332 3.790589 3.005067 3.221655 4.873139 1.404991 0.000000 5.625345 3.992117 1.340195 2.870610 4.595613 1.217537 3.642251 2.406631 1.489459 2.526074 0.000000 8.084635 6.225461 2.435310 5.168850 6.061325 3.177368 5.945286 1.522263 4.407266 5.290550 3.110750 0.000000 9.221946 7.517338 2.376409 6.376655 7.823080 4.111333 6.951137 1.518627 4.658303 5.958209 3.601797 2.546109 0.000000 5.919360 4.946791 2.774996 3.672740 6.026539 3.576005 4.890004 4.201984 1.402421 2.415652 2.501444 5.131732 4.719580 0.000000 3.645632 3.378392 4.724578 2.394530 4.614475 4.367931 4.113906 6.102554 2.429290 1.393883 3.802521 6.572494 7.041509 2.785643 0.000000 5.879759 5.344553 4.141573 4.164782 6.575334 4.773056 5.507815 5.580646 2.427860 2.791323 3.783839 6.448967 6.029708 1.388630 2.417743 0.000000 4.861255 4.687343 4.942998 3.662900 5.970520 5.087013 5.174602 6.395377 2.798269 2.409769 4.287205 7.069526 7.070266 2.406246 1.390601 1.395274 0.000000 4.337073 2.665381 5.225045 2.956935 1.443062 3.430640 3.104270 5.504062 4.753194 4.242234 4.238202 5.010157 7.015901 6.154747 5.344354 6.960247 6.611309 0.000000 7.738579 5.939473 2.072455 5.150304 6.181715 2.414354 5.138546 1.092283 3.948768 5.041914 2.530856 2.155726 2.163294 4.540061 6.320987 5.923063 6.686724 5.331733 0.000000 8.962631 7.063667 3.385055 6.137096 6.778910 3.973238 6.668563 2.154299 5.440380 6.329631 4.076861 1.093119 2.809165 6.140496 7.634766 7.481118 8.137133 5.597413 2.511508 0.000000 7.263698 5.373371 2.703577 4.448150 5.056911 2.662224 5.178435 2.162654 4.179113 4.818902 2.889135 1.090533 3.485610 5.158947 6.154840 6.427671 6.848188 3.944500 2.474669 1.770869 0.000000 8.407665 6.626640 2.683645 5.377554 6.450842 3.855528 6.575622 2.160490 4.563885 5.416552 3.514707 1.093114 2.791154 5.157202 6.587912 6.384519 7.009145 5.476596 3.063081 1.774135 1.779206 0.000000 10.032048 8.259496 3.340887 7.215092 8.438405 4.775825 7.606047 2.150830 5.651589 6.914642 4.474150 2.808844 1.092803 5.788334 8.054499 7.110240 8.137236 7.499023 2.516961 2.629874 3.801814 3.156217 0.000000 9.279324 7.678127 2.615746 6.588037 8.185533 4.317584 6.987151 2.162988 4.618219 5.995228 3.734411 3.489201 1.091966 4.443777 6.977873 5.697099 6.849154 7.511064 2.492754 3.806389 4.309003 3.785183 1.772622 0.000000 9.527579 7.875741 2.632212 6.568919 8.158415 4.670961 7.515213 2.160435 4.813524 6.084125 3.966045 2.794612 1.092882 4.741616 7.066519 5.954710 7.012059 7.388443 3.070218 3.158662 3.787381 2.594373 1.773571 1.774262 0.000000 6.904990 5.804279 2.474554 4.541192 6.800042 3.803144 5.550447 3.757900 2.143227 3.391520 2.682423 4.877941 3.967760 1.082248 3.867730 2.150191 3.391817 6.748836 4.146752 5.804922 5.123259 4.904639 5.037374 3.553363 3.984079 0.000000 3.001458 3.229615 5.659664 2.604781 4.409612 5.055880 4.281901 6.987201 3.398719 2.134374 4.658881 7.322899 8.010842 3.866849 1.081579 3.406764 2.162745 5.372499 7.173936 8.373637 6.792057 7.333561 9.000144 7.999150 8.034973 4.948745 0.000000 6.846240 6.404936 4.795910 5.247861 7.657398 5.684019 6.501751 6.180603 3.407399 3.874671 4.646317 7.145268 6.393265 2.146222 3.400156 1.083349 2.156271 8.028509 6.558635 8.143966 7.247493 7.027508 7.470017 5.940251 6.248224 2.478969 4.306499 0.000000 5.233044 5.412018 5.999610 4.532981 6.717897 6.152443 5.996540 7.457661 3.882207 3.388640 5.371110 8.125892 8.074344 3.390575 2.141980 2.154684 1.083955 7.485971 7.759719 9.198628 7.905695 8.019462 9.151096 7.815120 7.968326 4.291801 2.488536 2.488247 0.000000 3.915315 2.307868 4.070102 2.637097 3.098523 1.964176 1.017684 4.625277 3.181445 3.069876 2.809655 5.067408 5.969380 4.364414 4.184102 5.197587 5.116992 3.144540 4.130316 5.774859 4.380762 5.755227 6.604293 6.007249 6.579199 4.880178 4.584163 6.166964 6.048241 0.000000 3.062164 2.295030 5.609689 3.360501 3.440280 3.652253 1.008029 6.283725 4.235391 3.739197 4.313809 6.785343 7.556027 5.228206 4.396050 5.701922 5.333069 4.048570 5.755672 7.493145 6.081063 7.440529 8.218542 7.466144 8.163766 5.888011 4.516730 6.625260 6.055790 1.721995 0.000000 4.735813 2.968737 4.414703 2.612695 2.088709 2.967152 3.477789 4.735846 4.132551 3.775288 3.567444 4.151195 6.216257 5.506232 4.955549 6.376531 6.141047 1.091202 4.746576 4.835272 3.108710 4.496423 6.744328 6.776457 6.484609 6.048763 5.121295 7.423229 7.061782 3.280466 4.480122 0.000000 4.972126 3.534465 6.128250 3.903125 2.030117 4.434760 4.072990 6.285236 5.778121 5.227553 5.237115 5.586353 7.783658 7.173828 6.261625 7.960199 7.559918 1.088310 6.138720 6.053716 4.496867 6.001673 8.184259 8.365133 8.122285 7.761031 6.189407 9.030327 8.396276 4.184242 4.960516 1.789408 0.000000 4.670758 2.922955 5.106581 3.390287 2.092359 3.078374 2.735539 5.220229 4.833825 4.526127 4.112792 4.875688 6.734048 6.216503 5.717398 7.126888 6.909124 1.092481 4.842676 5.355394 3.847415 5.537358 7.138131 7.166784 7.256880 6.710214 5.858241 8.169810 7.831336 2.639767 3.629427 1.787325 1.786939 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0344,.1015,.2303;-2.3217,-.7905,.164;2.8828,.163,-.0239;-1.1023,-.0687,-.7071;-2.3513,-2.1686,-.657;1.1485,-1.0302,.7667;-1.614,-1.0888,1.6368;3.8035,-.9445,.2489;.7949,1.2263,.0059;-.5442,1.1546,-.4131;1.5897,-.0015,.2875;3.7027,-1.9663,-.875;5.1772,-.3095,.3754;1.3819,2.4887,.1745;-1.2755,2.3187,-.6433;.6472,3.6494,-.0285;-.6841,3.5602,-.4367;-1.193,-3.0239,-.7537;3.4962,-1.3975,1.194;4.3991,-2.7888,-.6919;2.6938,-2.3763,-.9325;3.9566,-1.5038,-1.8324;5.9212,-1.0775,.6008;5.1905,.4308,1.178;5.4601,.1834,-.5581;2.4202,2.5422,.4752;-2.2986,2.2286,-.9825;1.1104,4.617,.1221;-1.2629,4.4603,-.6088;-.5968,-1.1046,1.6647;-2.0792,-.7052,2.4446;-.3911,-2.5142,-1.2903;-1.5194,-3.903,-1.3061;-.8481,-3.3136,.2416; 0.5036188 0.2477417 0.1796990 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= 508 RedAO= T EigKep= 2.78D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 9.99D-07 NBFU= 506 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= 521 521 521 521 521 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40004337348 -1524.40004337 1 1.520195877043e+03 -6.978312604565e+03 2.240783989942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 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. PT147.400S 2024-09-24T19:38:56.000 -88.79884 -77.19101 -19.18572 -19.16626 -19.15165 -19.13411 -14.31880 -10.32921 -10.26462 -10.25347 -10.22695 -10.21156 -10.20189 -10.19932 -10.19341 -10.19109 -10.18278 -10.17965 -7.88692 -6.67200 -5.85155 -5.84357 -5.84315 -4.83490 -4.83358 -4.83193 -1.13029 -1.09241 -1.04790 -1.04192 -0.89919 -0.88076 -0.82342 -0.78414 -0.77227 -0.74498 -0.71575 -0.69309 -0.68190 -0.64594 -0.63444 -0.59275 -0.57738 -0.55490 -0.53833 -0.53338 -0.51643 -0.50874 -0.49139 -0.49048 -0.48412 -0.46833 -0.46451 -0.45638 -0.45160 -0.44409 -0.43470 -0.42160 -0.41208 -0.40504 -0.39187 -0.38798 -0.38450 -0.37872 -0.36921 -0.35827 -0.35280 -0.34226 -0.32698 -0.32617 -0.30461 -0.29747 -0.28049 -0.26451 -0.24058 -0.23706 -0.06658 -0.03159 -0.00995 0.00109 0.00417 0.01123 0.01459 0.01853 0.02088 0.03159 0.03463 0.03715 0.03918 0.04387 0.04665 0.05170 0.05388 0.05676 0.06177 0.06397 0.06994 0.07293 0.07400 0.07600 0.07939 0.08949 0.09256 0.09801 0.09905 0.10150 0.10414 0.11188 0.11516 0.11793 0.12151 0.12380 0.12694 0.13170 0.13344 0.13567 0.13968 0.14279 0.14856 0.15066 0.15521 0.16132 0.16374 0.16699 0.16866 0.17548 0.17991 0.18014 0.18450 0.19225 0.19626 0.19860 0.20172 0.20355 0.20766 0.20886 0.21454 0.21782 0.22172 0.22194 0.22784 0.23039 0.23339 0.23515 0.23898 0.24114 0.24642 0.24873 0.25509 0.25605 0.26128 0.26308 0.26654 0.27047 0.27805 0.28274 0.28420 0.28651 0.28773 0.30002 0.30758 0.31205 0.31706 0.32137 0.32703 0.32787 0.33020 0.33838 0.34446 0.34579 0.34973 0.35751 0.36214 0.37060 0.37628 0.37865 0.38607 0.39190 0.39423 0.40294 0.40404 0.40953 0.41118 0.42015 0.43380 0.45011 0.45215 0.45928 0.47058 0.47308 0.48277 0.49214 0.50028 0.51389 0.51983 0.52519 0.53362 0.53778 0.54491 0.54968 0.55733 0.56257 0.56912 0.57179 0.58758 0.59809 0.60493 0.60933 0.61825 0.62141 0.62942 0.63311 0.63952 0.65510 0.65734 0.66168 0.66876 0.67507 0.67889 0.68817 0.69642 0.69897 0.70625 0.70684 0.71223 0.72008 0.72859 0.73452 0.74540 0.75446 0.76248 0.77466 0.78024 0.78832 0.79923 0.80929 0.81483 0.82665 0.82875 0.84092 0.84683 0.85357 0.85659 0.86235 0.87367 0.88212 0.89065 0.89665 0.90763 0.91891 0.92486 0.93076 0.93443 0.95883 0.96920 0.97704 0.99617 0.99959 1.01207 1.01785 1.02635 1.02872 1.04501 1.05010 1.05595 1.07939 1.09535 1.10434 1.11262 1.12318 1.13389 1.14609 1.16769 1.17091 1.19907 1.20616 1.21307 1.23034 1.25749 1.26451 1.27929 1.28112 1.29992 1.30305 1.31738 1.32446 1.34515 1.36854 1.38850 1.40539 1.42385 1.43484 1.44067 1.44360 1.46169 1.46467 1.47328 1.48742 1.49552 1.50529 1.50935 1.51482 1.53148 1.53497 1.54947 1.55256 1.56194 1.56764 1.57237 1.57525 1.58536 1.60251 1.61674 1.63009 1.63334 1.64025 1.64817 1.66246 1.66703 1.67818 1.68666 1.69598 1.70689 1.72277 1.73057 1.73241 1.74700 1.75848 1.76452 1.77539 1.77967 1.78745 1.80112 1.81230 1.81759 1.83118 1.84351 1.85876 1.88220 1.88489 1.90076 1.91118 1.91782 1.93686 1.94456 1.94617 1.95240 1.95514 1.98179 1.98796 2.00863 2.01384 2.02328 2.03213 2.04708 2.05427 2.06953 2.07866 2.09876 2.10870 2.12556 2.14398 2.17051 2.20588 2.21495 2.25213 2.25845 2.27588 2.30187 2.32489 2.35034 2.36254 2.38481 2.39925 2.44160 2.44897 2.45717 2.46115 2.47130 2.48603 2.49621 2.50517 2.51133 2.51937 2.54371 2.54875 2.55169 2.56426 2.56988 2.59003 2.59094 2.62400 2.65116 2.66084 2.67753 2.68254 2.68880 2.70097 2.70949 2.71902 2.72739 2.74000 2.75432 2.75607 2.78845 2.79752 2.80685 2.80807 2.81578 2.82674 2.85931 2.86190 2.87361 2.88931 2.89937 2.91508 2.92057 2.93850 2.95416 2.97843 3.00297 3.01151 3.03298 3.06192 3.07001 3.08329 3.09764 3.10606 3.13022 3.13077 3.13608 3.15835 3.20708 3.21864 3.23270 3.29461 3.33283 3.35635 3.36629 3.38658 3.39904 3.42927 3.53049 3.53275 3.57025 3.62926 3.68481 3.76378 3.77467 3.78368 3.78589 3.82215 3.82763 3.83501 3.94634 3.98500 4.01748 4.02048 4.04081 4.10144 4.15567 4.17639 4.19596 4.28576 4.29445 4.33941 4.75686 4.82815 5.02630 5.06897 5.09594 5.11632 5.11893 5.21603 5.32758 5.35841 5.47807 5.62677 5.69742 5.91222 7.20195 7.97059 13.94858 13.98344 14.06998 17.37125 17.39443 17.49117 23.58736 23.79293 23.84964 23.90581 23.92158 23.94219 23.95213 23.96295 24.03252 24.07895 24.17320 35.58163 49.89764 49.91024 49.95567 50.00299 163.31781 189.16413 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 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276348 0.337841 0.099050 -0.239403 -0.059045 -0.271486 -0.634552 -0.066763 0.658905 -0.023948 -0.396271 -0.286218 -0.559389 -0.209740 -0.039361 -0.456067 -0.014824 -0.369519 0.169474 0.145564 0.162348 0.152662 0.151464 0.147714 0.157457 0.146311 0.174505 0.131389 0.138210 0.318443 0.301972 0.171452 0.163185 0.174988 -0.00000 6.9032 0.6824 0.8981 6.9948 -130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377 -9.9373 11.0490 -1.1117 -6.4670 0.1550 1.2377 157.6166 2.8013 14.7944 8.0971 -4.3369 8.9313 0.4480 -14.4436 -12.5131 8.5339 -5303.0161 -2263.2932 -420.5388 -135.5622 35.8945 6.9528 23.4879 -17.8657 3.6068 -1262.0275 -939.4536 -526.7703 -12.2021 36.8663 4.6403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction isocarbophos CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4000434 RMSD=2.631e-09 Dipole=2.7367648,-0.1991786,0.2091193 Quadrupole=-8.4090258,7.7364767,0.672549,-2.3956009,-0.242594,3.7477411 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.9441002862 0.5099421218 0.440877733 0 -2.3808334857 -0.5279744505 -0.0199456648 0 2.8972435983 -0.2298560018 -0.3104969761 0 -1.1006098222 0.2659234347 -0.7254775968 0 -2.6363044265 -1.5720003696 -1.2111080402 0 1.0373234691 -1.3785018057 0.2166267795 0 -1.6735392462 -1.3511421091 1.2374636162 0 3.6578692308 -1.4748808287 -0.4528831609 0 0.9863207405 1.0282405527 0.1955305261 0 -0.3626975386 1.2588347348 -0.1222342905 0 1.6053230717 -0.3169742442 0.0351526222 0 3.3728612792 -2.0808124942 -1.8199609347 0 5.1121141671 -1.0887301749 -0.2472431637 0 1.7542760156 2.0929006602 0.6890176103 0 -0.9263107555 2.5201391027 0.0631337234 0 1.1876305668 3.3430589343 0.8995162209 0 -0.1557356708 3.5527988451 0.5862017076 0 -1.6171118348 -2.495681489 -1.6475554957 0 3.3209093498 -2.1534756738 0.3339133254 0 3.9494949268 -3.0009876288 -1.9451822996 0 2.3141103059 -2.3221057491 -1.9203955895 0 3.6578763846 -1.3827618395 -2.6114085162 0 5.7451126024 -1.9765926027 -0.3195721003 0 5.2591200156 -0.6385733389 0.7366971373 0 5.4310022005 -0.3730399562 -1.0091419038 0 2.7990613447 1.9195204141 0.911778824 0 -1.9626468071 2.668906511 -0.2083242875 0 1.7901441026 4.1508667438 1.297095106 0 -0.6045393254 4.5280117263 0.7361785318 0 -0.6688666897 -1.5034580853 1.181659006 0 -2.0509480553 -1.1785050377 2.1560938343 0 -0.7689951335 -1.9517062932 -2.0664946963 0 -2.0852049345 -3.1139429252 -2.4111399833 0 -1.283759604 -3.1182551991 -0.8140125029 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9441,.5099,.4409;-2.3808,-.528,-.0199;2.8972,-.2299,-.3105;-1.1006,.2659,-.7255;-2.6363,-1.572,-1.2111;1.0373,-1.3785,.2166;-1.6735,-1.3511,1.2375;3.6579,-1.4749,-.4529;.9863,1.0282,.1955;-.3627,1.2588,-.1222;1.6053,-.317,.0352;3.3729,-2.0808,-1.82;5.1121,-1.0887,-.2472;1.7543,2.0929,.689;-.9263,2.5201,.0631;1.1876,3.3431,.8995;-.1557,3.5528,.5862;-1.6171,-2.4957,-1.6476;3.3209,-2.1535,.3339;3.9495,-3.001,-1.9452;2.3141,-2.3221,-1.9204;3.6579,-1.3828,-2.6114;5.7451,-1.9766,-.3196;5.2591,-.6386,.7367;5.431,-.373,-1.0091;2.7991,1.9195,.9118;-1.9626,2.6689,-.2083;1.7901,4.1509,1.2971;-.6045,4.528,.7362;-.6689,-1.5035,1.1817;-2.0509,-1.1785,2.1561;-.769,-1.9517,-2.0665;-2.0852,-3.1139,-2.4111;-1.2838,-3.1183,-.814; 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 isocarbophos CONF73 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 526 A 508 A 508 804 526 76 76 1692.9708607267 34 34 34 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 -0.0381665212 0.000000 1.932209 0.000000 6.922128 5.294468 0.000000 3.083078 1.663437 4.049795 0.000000 2.962072 1.604407 5.764773 2.443800 0.000000 5.332081 3.530320 2.248677 2.857001 3.946063 0.000000 3.041978 1.661008 4.954344 2.606969 2.640303 2.896832 0.000000 7.907482 6.127805 1.465917 5.074232 6.340423 2.706435 5.594327 0.000000 4.963656 3.715638 2.343181 2.405133 4.675821 2.407375 3.717787 3.717960 0.000000 3.701943 2.697410 3.588713 1.376332 3.790589 3.005067 3.221655 4.873139 1.404991 0.000000 5.625345 3.992117 1.340195 2.870610 4.595613 1.217537 3.642251 2.406631 1.489459 2.526074 0.000000 8.084635 6.225461 2.435310 5.168850 6.061325 3.177368 5.945286 1.522263 4.407266 5.290550 3.110750 0.000000 9.221946 7.517338 2.376409 6.376655 7.823080 4.111333 6.951137 1.518627 4.658303 5.958209 3.601797 2.546109 0.000000 5.919360 4.946791 2.774996 3.672740 6.026539 3.576005 4.890004 4.201984 1.402421 2.415652 2.501444 5.131732 4.719580 0.000000 3.645632 3.378392 4.724578 2.394530 4.614475 4.367931 4.113906 6.102554 2.429290 1.393883 3.802521 6.572494 7.041509 2.785643 0.000000 5.879759 5.344553 4.141573 4.164782 6.575334 4.773056 5.507815 5.580646 2.427860 2.791323 3.783839 6.448967 6.029708 1.388630 2.417743 0.000000 4.861255 4.687343 4.942998 3.662900 5.970520 5.087013 5.174602 6.395377 2.798269 2.409769 4.287205 7.069526 7.070266 2.406246 1.390601 1.395274 0.000000 4.337073 2.665381 5.225045 2.956935 1.443062 3.430640 3.104270 5.504062 4.753194 4.242234 4.238202 5.010157 7.015901 6.154747 5.344354 6.960247 6.611309 0.000000 7.738579 5.939473 2.072455 5.150304 6.181715 2.414354 5.138546 1.092283 3.948768 5.041914 2.530856 2.155726 2.163294 4.540061 6.320987 5.923063 6.686724 5.331733 0.000000 8.962631 7.063667 3.385055 6.137096 6.778910 3.973238 6.668563 2.154299 5.440380 6.329631 4.076861 1.093119 2.809165 6.140496 7.634766 7.481118 8.137133 5.597413 2.511508 0.000000 7.263698 5.373371 2.703577 4.448150 5.056911 2.662224 5.178435 2.162654 4.179113 4.818902 2.889135 1.090533 3.485610 5.158947 6.154840 6.427671 6.848188 3.944500 2.474669 1.770869 0.000000 8.407665 6.626640 2.683645 5.377554 6.450842 3.855528 6.575622 2.160490 4.563885 5.416552 3.514707 1.093114 2.791154 5.157202 6.587912 6.384519 7.009145 5.476596 3.063081 1.774135 1.779206 0.000000 10.032048 8.259496 3.340887 7.215092 8.438405 4.775825 7.606047 2.150830 5.651589 6.914642 4.474150 2.808844 1.092803 5.788334 8.054499 7.110240 8.137236 7.499023 2.516961 2.629874 3.801814 3.156217 0.000000 9.279324 7.678127 2.615746 6.588037 8.185533 4.317584 6.987151 2.162988 4.618219 5.995228 3.734411 3.489201 1.091966 4.443777 6.977873 5.697099 6.849154 7.511064 2.492754 3.806389 4.309003 3.785183 1.772622 0.000000 9.527579 7.875741 2.632212 6.568919 8.158415 4.670961 7.515213 2.160435 4.813524 6.084125 3.966045 2.794612 1.092882 4.741616 7.066519 5.954710 7.012059 7.388443 3.070218 3.158662 3.787381 2.594373 1.773571 1.774262 0.000000 6.904990 5.804279 2.474554 4.541192 6.800042 3.803144 5.550447 3.757900 2.143227 3.391520 2.682423 4.877941 3.967760 1.082248 3.867730 2.150191 3.391817 6.748836 4.146752 5.804922 5.123259 4.904639 5.037374 3.553363 3.984079 0.000000 3.001458 3.229615 5.659664 2.604781 4.409612 5.055880 4.281901 6.987201 3.398719 2.134374 4.658881 7.322899 8.010842 3.866849 1.081579 3.406764 2.162745 5.372499 7.173936 8.373637 6.792057 7.333561 9.000144 7.999150 8.034973 4.948745 0.000000 6.846240 6.404936 4.795910 5.247861 7.657398 5.684019 6.501751 6.180603 3.407399 3.874671 4.646317 7.145268 6.393265 2.146222 3.400156 1.083349 2.156271 8.028509 6.558635 8.143966 7.247493 7.027508 7.470017 5.940251 6.248224 2.478969 4.306499 0.000000 5.233044 5.412018 5.999610 4.532981 6.717897 6.152443 5.996540 7.457661 3.882207 3.388640 5.371110 8.125892 8.074344 3.390575 2.141980 2.154684 1.083955 7.485971 7.759719 9.198628 7.905695 8.019462 9.151096 7.815120 7.968326 4.291801 2.488536 2.488247 0.000000 3.915315 2.307868 4.070102 2.637097 3.098523 1.964176 1.017684 4.625277 3.181445 3.069876 2.809655 5.067408 5.969380 4.364414 4.184102 5.197587 5.116992 3.144540 4.130316 5.774859 4.380762 5.755227 6.604293 6.007249 6.579199 4.880178 4.584163 6.166964 6.048241 0.000000 3.062164 2.295030 5.609689 3.360501 3.440280 3.652253 1.008029 6.283725 4.235391 3.739197 4.313809 6.785343 7.556027 5.228206 4.396050 5.701922 5.333069 4.048570 5.755672 7.493145 6.081063 7.440529 8.218542 7.466144 8.163766 5.888011 4.516730 6.625260 6.055790 1.721995 0.000000 4.735813 2.968737 4.414703 2.612695 2.088709 2.967152 3.477789 4.735846 4.132551 3.775288 3.567444 4.151195 6.216257 5.506232 4.955549 6.376531 6.141047 1.091202 4.746576 4.835272 3.108710 4.496423 6.744328 6.776457 6.484609 6.048763 5.121295 7.423229 7.061782 3.280466 4.480122 0.000000 4.972126 3.534465 6.128250 3.903125 2.030117 4.434760 4.072990 6.285236 5.778121 5.227553 5.237115 5.586353 7.783658 7.173828 6.261625 7.960199 7.559918 1.088310 6.138720 6.053716 4.496867 6.001673 8.184259 8.365133 8.122285 7.761031 6.189407 9.030327 8.396276 4.184242 4.960516 1.789408 0.000000 4.670758 2.922955 5.106581 3.390287 2.092359 3.078374 2.735539 5.220229 4.833825 4.526127 4.112792 4.875688 6.734048 6.216503 5.717398 7.126888 6.909124 1.092481 4.842676 5.355394 3.847415 5.537358 7.138131 7.166784 7.256880 6.710214 5.858241 8.169810 7.831336 2.639767 3.629427 1.787325 1.786939 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0344,.1015,.2303;-2.3217,-.7905,.164;2.8828,.163,-.0239;-1.1023,-.0687,-.7071;-2.3513,-2.1686,-.657;1.1485,-1.0302,.7667;-1.614,-1.0888,1.6368;3.8035,-.9445,.2489;.7949,1.2263,.0059;-.5442,1.1546,-.4131;1.5897,-.0015,.2875;3.7027,-1.9663,-.875;5.1772,-.3095,.3754;1.3819,2.4887,.1745;-1.2755,2.3187,-.6433;.6472,3.6494,-.0285;-.6841,3.5602,-.4367;-1.193,-3.0239,-.7537;3.4962,-1.3975,1.194;4.3991,-2.7888,-.6919;2.6938,-2.3763,-.9325;3.9566,-1.5038,-1.8324;5.9212,-1.0775,.6008;5.1905,.4308,1.178;5.4601,.1834,-.5581;2.4202,2.5422,.4752;-2.2986,2.2286,-.9825;1.1104,4.617,.1221;-1.2629,4.4603,-.6088;-.5968,-1.1046,1.6647;-2.0792,-.7052,2.4446;-.3911,-2.5142,-1.2903;-1.5194,-3.903,-1.3061;-.8481,-3.3136,.2416; 0.5036188 0.2477417 0.1796990 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= 508 RedAO= T EigKep= 2.78D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 9.99D-07 NBFU= 506 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= 521 521 521 521 521 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40004337348 -1524.40004337 1 1.520195877044e+03 -6.978312604565e+03 2.240783989942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324057388 LenY= 11323780186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0402 306.88 0.0074 0.000 75 77 0.10927 76 77 0.69643 -1524.25156820 2 Singlet-A 4.1231 300.71 0.0026 0.000 75 77 0.69706 76 77 -0.11030 3 Singlet-A 4.6636 265.86 0.0427 0.000 73 78 0.20233 74 77 0.65615 4 Singlet-A 4.9387 251.04 0.0117 0.000 76 78 0.70004 5 Singlet-A 5.0116 247.40 0.0233 0.000 71 77 0.10599 73 77 -0.10822 75 78 0.68120 6 Singlet-A 5.0689 244.60 0.0275 0.000 71 77 0.50341 72 77 0.17471 73 77 -0.38450 74 78 0.10325 75 78 -0.16407 7 Singlet-A 5.3494 231.77 0.0923 0.000 71 77 0.42682 73 77 0.45330 74 77 0.12824 74 78 -0.27935 8 Singlet-A 5.5872 221.91 0.0195 0.000 71 77 -0.12910 72 77 0.67041 73 77 0.12423 9 Singlet-A 5.6502 219.43 0.0190 0.000 76 79 0.54721 76 80 0.20143 76 81 -0.35891 10 Singlet-A 5.7517 215.56 0.0208 0.000 75 79 0.56985 75 80 0.16480 75 81 -0.35432 PT7727.200S 2024-09-24T19:55:16.000 -88.79884 -77.19101 -19.18572 -19.16626 -19.15165 -19.13411 -14.31880 -10.32921 -10.26462 -10.25347 -10.22695 -10.21156 -10.20189 -10.19932 -10.19341 -10.19109 -10.18278 -10.17965 -7.88692 -6.67200 -5.85155 -5.84357 -5.84315 -4.83490 -4.83358 -4.83193 -1.13029 -1.09241 -1.04790 -1.04192 -0.89919 -0.88076 -0.82342 -0.78414 -0.77227 -0.74498 -0.71575 -0.69309 -0.68190 -0.64594 -0.63444 -0.59275 -0.57738 -0.55490 -0.53833 -0.53338 -0.51643 -0.50874 -0.49139 -0.49048 -0.48412 -0.46833 -0.46451 -0.45638 -0.45160 -0.44409 -0.43470 -0.42160 -0.41208 -0.40504 -0.39187 -0.38798 -0.38450 -0.37872 -0.36921 -0.35827 -0.35280 -0.34226 -0.32698 -0.32617 -0.30461 -0.29747 -0.28049 -0.26451 -0.24058 -0.23706 -0.06658 -0.03159 -0.00995 0.00109 0.00417 0.01123 0.01459 0.01853 0.02088 0.03159 0.03463 0.03715 0.03918 0.04387 0.04665 0.05170 0.05388 0.05676 0.06177 0.06397 0.06994 0.07293 0.07400 0.07600 0.07939 0.08949 0.09256 0.09801 0.09905 0.10150 0.10414 0.11188 0.11516 0.11793 0.12151 0.12380 0.12694 0.13170 0.13344 0.13567 0.13968 0.14279 0.14856 0.15066 0.15521 0.16132 0.16374 0.16699 0.16866 0.17548 0.17991 0.18014 0.18450 0.19225 0.19626 0.19860 0.20172 0.20355 0.20766 0.20886 0.21454 0.21782 0.22172 0.22194 0.22784 0.23039 0.23339 0.23515 0.23898 0.24114 0.24642 0.24873 0.25509 0.25605 0.26128 0.26308 0.26654 0.27047 0.27805 0.28274 0.28420 0.28651 0.28773 0.30002 0.30758 0.31205 0.31706 0.32137 0.32703 0.32787 0.33020 0.33838 0.34446 0.34579 0.34973 0.35751 0.36214 0.37060 0.37628 0.37865 0.38607 0.39190 0.39423 0.40294 0.40404 0.40953 0.41118 0.42015 0.43380 0.45011 0.45215 0.45928 0.47058 0.47308 0.48277 0.49214 0.50028 0.51389 0.51983 0.52519 0.53362 0.53778 0.54491 0.54968 0.55733 0.56257 0.56912 0.57179 0.58758 0.59809 0.60493 0.60933 0.61825 0.62141 0.62942 0.63311 0.63952 0.65510 0.65734 0.66168 0.66876 0.67507 0.67889 0.68817 0.69642 0.69897 0.70625 0.70684 0.71223 0.72008 0.72859 0.73452 0.74540 0.75446 0.76248 0.77466 0.78024 0.78832 0.79923 0.80929 0.81483 0.82665 0.82875 0.84092 0.84683 0.85357 0.85659 0.86235 0.87367 0.88212 0.89065 0.89665 0.90763 0.91891 0.92486 0.93076 0.93443 0.95883 0.96920 0.97704 0.99617 0.99959 1.01207 1.01785 1.02635 1.02872 1.04501 1.05010 1.05595 1.07939 1.09535 1.10434 1.11262 1.12318 1.13389 1.14609 1.16769 1.17091 1.19907 1.20616 1.21307 1.23034 1.25749 1.26451 1.27929 1.28112 1.29992 1.30305 1.31738 1.32446 1.34515 1.36854 1.38850 1.40539 1.42385 1.43484 1.44067 1.44360 1.46169 1.46467 1.47328 1.48742 1.49552 1.50529 1.50935 1.51482 1.53148 1.53497 1.54947 1.55256 1.56194 1.56764 1.57237 1.57525 1.58536 1.60251 1.61674 1.63009 1.63334 1.64025 1.64817 1.66246 1.66703 1.67818 1.68666 1.69598 1.70689 1.72277 1.73057 1.73241 1.74700 1.75848 1.76452 1.77539 1.77967 1.78745 1.80112 1.81230 1.81759 1.83118 1.84351 1.85876 1.88220 1.88489 1.90076 1.91118 1.91782 1.93686 1.94456 1.94617 1.95240 1.95514 1.98179 1.98796 2.00863 2.01384 2.02328 2.03213 2.04708 2.05427 2.06953 2.07866 2.09876 2.10870 2.12556 2.14398 2.17051 2.20588 2.21495 2.25213 2.25845 2.27588 2.30187 2.32489 2.35034 2.36254 2.38481 2.39925 2.44160 2.44897 2.45717 2.46115 2.47130 2.48603 2.49621 2.50517 2.51133 2.51937 2.54371 2.54875 2.55169 2.56426 2.56988 2.59003 2.59094 2.62400 2.65116 2.66084 2.67753 2.68254 2.68880 2.70097 2.70949 2.71902 2.72739 2.74000 2.75432 2.75607 2.78845 2.79752 2.80685 2.80807 2.81578 2.82674 2.85931 2.86190 2.87361 2.88931 2.89937 2.91508 2.92057 2.93850 2.95416 2.97843 3.00297 3.01151 3.03298 3.06192 3.07001 3.08329 3.09764 3.10606 3.13022 3.13077 3.13608 3.15835 3.20708 3.21864 3.23270 3.29461 3.33283 3.35635 3.36629 3.38658 3.39904 3.42927 3.53049 3.53275 3.57025 3.62926 3.68481 3.76378 3.77467 3.78368 3.78589 3.82215 3.82763 3.83501 3.94634 3.98500 4.01748 4.02048 4.04081 4.10144 4.15567 4.17639 4.19596 4.28576 4.29445 4.33941 4.75686 4.82815 5.02630 5.06897 5.09594 5.11632 5.11893 5.21603 5.32758 5.35841 5.47807 5.62677 5.69742 5.91222 7.20195 7.97059 13.94858 13.98344 14.06998 17.37125 17.39443 17.49117 23.58736 23.79293 23.84964 23.90581 23.92158 23.94219 23.95213 23.96295 24.03252 24.07895 24.17320 35.58163 49.89764 49.91024 49.95567 50.00299 163.31781 189.16413 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 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276348 0.337841 0.099050 -0.239403 -0.059045 -0.271486 -0.634552 -0.066763 0.658905 -0.023948 -0.396271 -0.286218 -0.559389 -0.209740 -0.039361 -0.456067 -0.014824 -0.369519 0.169474 0.145564 0.162348 0.152662 0.151464 0.147714 0.157457 0.146311 0.174505 0.131389 0.138210 0.318443 0.301972 0.171452 0.163185 0.174988 -0.00000 6.9032 0.6824 0.8981 6.9948 -130.0367 -109.0504 -121.2111 -6.4670 0.1550 1.2377 -9.9373 11.0490 -1.1117 -6.4670 0.1550 1.2377 157.6166 2.8013 14.7944 8.0971 -4.3369 8.9313 0.4480 -14.4436 -12.5131 8.5339 -5303.0161 -2263.2932 -420.5388 -135.5622 35.8945 6.9528 23.4879 -17.8657 3.6068 -1262.0275 -939.4536 -526.7703 -12.2021 36.8663 4.6403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum isocarbophos CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.4000434 RMSD=2.891e-09 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.9441002862 0.5099421218 0.440877733 0 -2.3808334857 -0.5279744505 -0.0199456648 0 2.8972435983 -0.2298560018 -0.3104969761 0 -1.1006098222 0.2659234347 -0.7254775968 0 -2.6363044265 -1.5720003696 -1.2111080402 0 1.0373234691 -1.3785018057 0.2166267795 0 -1.6735392462 -1.3511421091 1.2374636162 0 3.6578692308 -1.4748808287 -0.4528831609 0 0.9863207405 1.0282405527 0.1955305261 0 -0.3626975386 1.2588347348 -0.1222342905 0 1.6053230717 -0.3169742442 0.0351526222 0 3.3728612792 -2.0808124942 -1.8199609347 0 5.1121141671 -1.0887301749 -0.2472431637 0 1.7542760156 2.0929006602 0.6890176103 0 -0.9263107555 2.5201391027 0.0631337234 0 1.1876305668 3.3430589343 0.8995162209 0 -0.1557356708 3.5527988451 0.5862017076 0 -1.6171118348 -2.495681489 -1.6475554957 0 3.3209093498 -2.1534756738 0.3339133254 0 3.9494949268 -3.0009876288 -1.9451822996 0 2.3141103059 -2.3221057491 -1.9203955895 0 3.6578763846 -1.3827618395 -2.6114085162 0 5.7451126024 -1.9765926027 -0.3195721003 0 5.2591200156 -0.6385733389 0.7366971373 0 5.4310022005 -0.3730399562 -1.0091419038 0 2.7990613447 1.9195204141 0.911778824 0 -1.9626468071 2.668906511 -0.2083242875 0 1.7901441026 4.1508667438 1.297095106 0 -0.6045393254 4.5280117263 0.7361785318 0 -0.6688666897 -1.5034580853 1.181659006 0 -2.0509480553 -1.1785050377 2.1560938343 0 -0.7689951335 -1.9517062932 -2.0664946963 0 -2.0852049345 -3.1139429252 -2.4111399833 0 -1.283759604 -3.1182551991 -0.8140125029 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H16NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9441,.5099,.4409;-2.3808,-.528,-.0199;2.8972,-.2299,-.3105;-1.1006,.2659,-.7255;-2.6363,-1.572,-1.2111;1.0373,-1.3785,.2166;-1.6735,-1.3511,1.2375;3.6579,-1.4749,-.4529;.9863,1.0282,.1955;-.3627,1.2588,-.1222;1.6053,-.317,.0352;3.3729,-2.0808,-1.82;5.1121,-1.0887,-.2472;1.7543,2.0929,.689;-.9263,2.5201,.0631;1.1876,3.3431,.8995;-.1557,3.5528,.5862;-1.6171,-2.4957,-1.6476;3.3209,-2.1535,.3339;3.9495,-3.001,-1.9452;2.3141,-2.3221,-1.9204;3.6579,-1.3828,-2.6114;5.7451,-1.9766,-.3196;5.2591,-.6386,.7367;5.431,-.373,-1.0091;2.7991,1.9195,.9118;-1.9626,2.6689,-.2083;1.7901,4.1509,1.2971;-.6045,4.528,.7362;-.6689,-1.5035,1.1817;-2.0509,-1.1785,2.1561;-.769,-1.9517,-2.0665;-2.0852,-3.1139,-2.4111;-1.2838,-3.1183,-.814; 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 isocarbophos CONF73 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 970 A 862 A 862 1248 970 76 76 1692.9708607267 34 34 34 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 -0.0381665212 0.000000 1.932209 0.000000 6.922128 5.294468 0.000000 3.083078 1.663437 4.049795 0.000000 2.962072 1.604407 5.764773 2.443800 0.000000 5.332081 3.530320 2.248677 2.857001 3.946063 0.000000 3.041978 1.661008 4.954344 2.606969 2.640303 2.896832 0.000000 7.907482 6.127805 1.465917 5.074232 6.340423 2.706435 5.594327 0.000000 4.963656 3.715638 2.343181 2.405133 4.675821 2.407375 3.717787 3.717960 0.000000 3.701943 2.697410 3.588713 1.376332 3.790589 3.005067 3.221655 4.873139 1.404991 0.000000 5.625345 3.992117 1.340195 2.870610 4.595613 1.217537 3.642251 2.406631 1.489459 2.526074 0.000000 8.084635 6.225461 2.435310 5.168850 6.061325 3.177368 5.945286 1.522263 4.407266 5.290550 3.110750 0.000000 9.221946 7.517338 2.376409 6.376655 7.823080 4.111333 6.951137 1.518627 4.658303 5.958209 3.601797 2.546109 0.000000 5.919360 4.946791 2.774996 3.672740 6.026539 3.576005 4.890004 4.201984 1.402421 2.415652 2.501444 5.131732 4.719580 0.000000 3.645632 3.378392 4.724578 2.394530 4.614475 4.367931 4.113906 6.102554 2.429290 1.393883 3.802521 6.572494 7.041509 2.785643 0.000000 5.879759 5.344553 4.141573 4.164782 6.575334 4.773056 5.507815 5.580646 2.427860 2.791323 3.783839 6.448967 6.029708 1.388630 2.417743 0.000000 4.861255 4.687343 4.942998 3.662900 5.970520 5.087013 5.174602 6.395377 2.798269 2.409769 4.287205 7.069526 7.070266 2.406246 1.390601 1.395274 0.000000 4.337073 2.665381 5.225045 2.956935 1.443062 3.430640 3.104270 5.504062 4.753194 4.242234 4.238202 5.010157 7.015901 6.154747 5.344354 6.960247 6.611309 0.000000 7.738579 5.939473 2.072455 5.150304 6.181715 2.414354 5.138546 1.092283 3.948768 5.041914 2.530856 2.155726 2.163294 4.540061 6.320987 5.923063 6.686724 5.331733 0.000000 8.962631 7.063667 3.385055 6.137096 6.778910 3.973238 6.668563 2.154299 5.440380 6.329631 4.076861 1.093119 2.809165 6.140496 7.634766 7.481118 8.137133 5.597413 2.511508 0.000000 7.263698 5.373371 2.703577 4.448150 5.056911 2.662224 5.178435 2.162654 4.179113 4.818902 2.889135 1.090533 3.485610 5.158947 6.154840 6.427671 6.848188 3.944500 2.474669 1.770869 0.000000 8.407665 6.626640 2.683645 5.377554 6.450842 3.855528 6.575622 2.160490 4.563885 5.416552 3.514707 1.093114 2.791154 5.157202 6.587912 6.384519 7.009145 5.476596 3.063081 1.774135 1.779206 0.000000 10.032048 8.259496 3.340887 7.215092 8.438405 4.775825 7.606047 2.150830 5.651589 6.914642 4.474150 2.808844 1.092803 5.788334 8.054499 7.110240 8.137236 7.499023 2.516961 2.629874 3.801814 3.156217 0.000000 9.279324 7.678127 2.615746 6.588037 8.185533 4.317584 6.987151 2.162988 4.618219 5.995228 3.734411 3.489201 1.091966 4.443777 6.977873 5.697099 6.849154 7.511064 2.492754 3.806389 4.309003 3.785183 1.772622 0.000000 9.527579 7.875741 2.632212 6.568919 8.158415 4.670961 7.515213 2.160435 4.813524 6.084125 3.966045 2.794612 1.092882 4.741616 7.066519 5.954710 7.012059 7.388443 3.070218 3.158662 3.787381 2.594373 1.773571 1.774262 0.000000 6.904990 5.804279 2.474554 4.541192 6.800042 3.803144 5.550447 3.757900 2.143227 3.391520 2.682423 4.877941 3.967760 1.082248 3.867730 2.150191 3.391817 6.748836 4.146752 5.804922 5.123259 4.904639 5.037374 3.553363 3.984079 0.000000 3.001458 3.229615 5.659664 2.604781 4.409612 5.055880 4.281901 6.987201 3.398719 2.134374 4.658881 7.322899 8.010842 3.866849 1.081579 3.406764 2.162745 5.372499 7.173936 8.373637 6.792057 7.333561 9.000144 7.999150 8.034973 4.948745 0.000000 6.846240 6.404936 4.795910 5.247861 7.657398 5.684019 6.501751 6.180603 3.407399 3.874671 4.646317 7.145268 6.393265 2.146222 3.400156 1.083349 2.156271 8.028509 6.558635 8.143966 7.247493 7.027508 7.470017 5.940251 6.248224 2.478969 4.306499 0.000000 5.233044 5.412018 5.999610 4.532981 6.717897 6.152443 5.996540 7.457661 3.882207 3.388640 5.371110 8.125892 8.074344 3.390575 2.141980 2.154684 1.083955 7.485971 7.759719 9.198628 7.905695 8.019462 9.151096 7.815120 7.968326 4.291801 2.488536 2.488247 0.000000 3.915315 2.307868 4.070102 2.637097 3.098523 1.964176 1.017684 4.625277 3.181445 3.069876 2.809655 5.067408 5.969380 4.364414 4.184102 5.197587 5.116992 3.144540 4.130316 5.774859 4.380762 5.755227 6.604293 6.007249 6.579199 4.880178 4.584163 6.166964 6.048241 0.000000 3.062164 2.295030 5.609689 3.360501 3.440280 3.652253 1.008029 6.283725 4.235391 3.739197 4.313809 6.785343 7.556027 5.228206 4.396050 5.701922 5.333069 4.048570 5.755672 7.493145 6.081063 7.440529 8.218542 7.466144 8.163766 5.888011 4.516730 6.625260 6.055790 1.721995 0.000000 4.735813 2.968737 4.414703 2.612695 2.088709 2.967152 3.477789 4.735846 4.132551 3.775288 3.567444 4.151195 6.216257 5.506232 4.955549 6.376531 6.141047 1.091202 4.746576 4.835272 3.108710 4.496423 6.744328 6.776457 6.484609 6.048763 5.121295 7.423229 7.061782 3.280466 4.480122 0.000000 4.972126 3.534465 6.128250 3.903125 2.030117 4.434760 4.072990 6.285236 5.778121 5.227553 5.237115 5.586353 7.783658 7.173828 6.261625 7.960199 7.559918 1.088310 6.138720 6.053716 4.496867 6.001673 8.184259 8.365133 8.122285 7.761031 6.189407 9.030327 8.396276 4.184242 4.960516 1.789408 0.000000 4.670758 2.922955 5.106581 3.390287 2.092359 3.078374 2.735539 5.220229 4.833825 4.526127 4.112792 4.875688 6.734048 6.216503 5.717398 7.126888 6.909124 1.092481 4.842676 5.355394 3.847415 5.537358 7.138131 7.166784 7.256880 6.710214 5.858241 8.169810 7.831336 2.639767 3.629427 1.787325 1.786939 0.000000 C11H16NO4PS 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 0 273.1607609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;7;3;4;5;6;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0344,.1015,.2303;-2.3217,-.7905,.164;2.8828,.163,-.0239;-1.1023,-.0687,-.7071;-2.3513,-2.1686,-.657;1.1485,-1.0302,.7667;-1.614,-1.0888,1.6368;3.8035,-.9445,.2489;.7949,1.2263,.0059;-.5442,1.1546,-.4131;1.5897,-.0015,.2875;3.7027,-1.9663,-.875;5.1772,-.3095,.3754;1.3819,2.4887,.1745;-1.2755,2.3187,-.6433;.6472,3.6494,-.0285;-.6841,3.5602,-.4367;-1.193,-3.0239,-.7537;3.4962,-1.3975,1.194;4.3991,-2.7888,-.6919;2.6938,-2.3763,-.9325;3.9566,-1.5038,-1.8324;5.9212,-1.0775,.6008;5.1905,.4308,1.178;5.4601,.1834,-.5581;2.4202,2.5422,.4752;-2.2986,2.2286,-.9825;1.1104,4.617,.1221;-1.2629,4.4603,-.6088;-.5968,-1.1046,1.6647;-2.0792,-.7052,2.4446;-.3911,-2.5142,-1.2903;-1.5194,-3.903,-1.3061;-.8481,-3.3136,.2416; 0.5036188 0.2477417 0.1796990 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= 862 RedAO= T EigKep= 1.08D-06 NBF= 862 NBsUse= 860 1.00D-06 EigRej= 6.39D-07 NBFU= 860 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= 954 954 954 954 954 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1524.40474895214 -1524.48986640140 -0.085117449261 -1524.48627456172 0.003591839678 -1524.49213985657 -0.005865294846 -1524.49223182814 -0.000091971577 -1524.49225819327 -0.000026365129 -1524.49225983701 -0.000001643736 -1524.49226001165 -0.000000174647 -1524.49226003780 -0.000000026148 -1524.49226004115 -0.000000003343 -1524.49226004131 -0.000000000167 -1524.49226004131 0.000000000002 -1524.49226004 12 1.519852581563e+03 -6.978699196856e+03 2.241421661046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322722300 LenY= 11321780430 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. PT8425.500S 2024-09-24T20:12:54.000 -88.79626 -77.17649 -19.18446 -19.16447 -19.15107 -19.13138 -14.31438 -10.32486 -10.26155 -10.25102 -10.22477 -10.20887 -10.19957 -10.19685 -10.19083 -10.18828 -10.18085 -10.17759 -7.88374 -6.65374 -5.84733 -5.84105 -5.84068 -4.81715 -4.81564 -4.81389 -1.12555 -1.08549 -1.04280 -1.03720 -0.89309 -0.87736 -0.82102 -0.78128 -0.76813 -0.73882 -0.71445 -0.68838 -0.67886 -0.64196 -0.63091 -0.58931 -0.57521 -0.55146 -0.53390 -0.52966 -0.51190 -0.50607 -0.48936 -0.48783 -0.48150 -0.46668 -0.46294 -0.45489 -0.44957 -0.44260 -0.43287 -0.42035 -0.41114 -0.40254 -0.38971 -0.38573 -0.38295 -0.37699 -0.36698 -0.35697 -0.35228 -0.34027 -0.32592 -0.32541 -0.30238 -0.29613 -0.27925 -0.26309 -0.23992 -0.23663 -0.06516 -0.03049 -0.01046 0.00070 0.00407 0.01096 0.01594 0.01808 0.02000 0.03026 0.03348 0.03664 0.03847 0.04271 0.04564 0.05098 0.05288 0.05571 0.06060 0.06211 0.06814 0.07145 0.07200 0.07371 0.07743 0.08822 0.09118 0.09538 0.09694 0.09884 0.10246 0.10985 0.11322 0.11656 0.11911 0.12209 0.12439 0.12931 0.13162 0.13320 0.13595 0.13775 0.14443 0.14749 0.15183 0.15673 0.16049 0.16370 0.16421 0.17088 0.17541 0.17690 0.18012 0.18462 0.18906 0.19345 0.19481 0.19884 0.20068 0.20279 0.20688 0.21085 0.21410 0.21627 0.21933 0.22337 0.22491 0.22717 0.23195 0.23299 0.23732 0.23974 0.24360 0.24723 0.25156 0.25468 0.25541 0.25845 0.26254 0.26862 0.27115 0.27404 0.27642 0.28624 0.28739 0.29132 0.29351 0.29860 0.30235 0.30406 0.30956 0.31479 0.31670 0.31847 0.32088 0.32901 0.33180 0.33537 0.34125 0.34278 0.34606 0.35337 0.35598 0.35871 0.36183 0.36509 0.36949 0.37589 0.37881 0.38212 0.38397 0.38905 0.39598 0.40145 0.40314 0.40990 0.41654 0.41849 0.41975 0.42484 0.42857 0.43768 0.43960 0.44539 0.45005 0.45422 0.46109 0.46485 0.47040 0.47166 0.47819 0.48292 0.48852 0.49775 0.49926 0.50424 0.51250 0.51804 0.52370 0.52690 0.52932 0.53847 0.54168 0.54427 0.55346 0.55516 0.56206 0.56517 0.56548 0.56906 0.57261 0.57790 0.58042 0.58907 0.59408 0.59683 0.60541 0.60857 0.61061 0.61850 0.62346 0.63049 0.63424 0.63446 0.63851 0.64559 0.64906 0.65266 0.65843 0.66270 0.66521 0.67172 0.67584 0.68266 0.68580 0.69428 0.70009 0.70091 0.70785 0.71155 0.71560 0.72877 0.73062 0.73542 0.74147 0.75019 0.75595 0.76630 0.77026 0.77274 0.77881 0.78469 0.79094 0.80039 0.80610 0.81392 0.81683 0.82545 0.82918 0.83637 0.84248 0.84314 0.85337 0.86219 0.86664 0.87528 0.87833 0.88144 0.89366 0.89920 0.90229 0.91354 0.91661 0.92299 0.93407 0.93931 0.95160 0.95810 0.96536 0.97399 0.97962 0.98548 0.99324 0.99820 0.99842 1.00454 1.00862 1.01995 1.02563 1.03368 1.04031 1.04379 1.04737 1.05713 1.06391 1.07091 1.07339 1.08040 1.08574 1.08753 1.09242 1.09615 1.10905 1.11039 1.11470 1.11901 1.12268 1.12797 1.13085 1.13352 1.14364 1.14522 1.14746 1.14939 1.15343 1.16289 1.16744 1.17013 1.17691 1.17956 1.18963 1.19417 1.19710 1.20169 1.21154 1.21379 1.21939 1.22836 1.23362 1.23424 1.23867 1.24822 1.25097 1.25454 1.26459 1.26647 1.27448 1.28327 1.28656 1.29716 1.29785 1.30162 1.30664 1.30991 1.31833 1.32277 1.33045 1.33540 1.34180 1.34963 1.35327 1.35847 1.36531 1.36714 1.36959 1.37654 1.38465 1.39268 1.39666 1.40169 1.40697 1.41064 1.41698 1.42241 1.43037 1.43695 1.44967 1.45426 1.46625 1.47285 1.47923 1.48222 1.49050 1.49458 1.50053 1.51010 1.51432 1.51998 1.52249 1.53798 1.54022 1.55091 1.55600 1.56442 1.57111 1.58222 1.59094 1.59857 1.60781 1.61320 1.62978 1.63777 1.63944 1.64518 1.66227 1.68356 1.68556 1.69365 1.69925 1.71467 1.72068 1.72642 1.73834 1.74840 1.75201 1.77038 1.77815 1.79193 1.80961 1.81306 1.82386 1.83572 1.86626 1.87216 1.88514 1.90296 1.91430 1.92489 1.92902 1.93489 1.94454 1.95134 1.95531 1.96491 1.97553 1.98197 1.99275 1.99640 2.01311 2.01628 2.02926 2.03933 2.04702 2.05081 2.06584 2.06876 2.07529 2.07929 2.09156 2.09712 2.10048 2.10763 2.10968 2.13358 2.14240 2.15323 2.15405 2.17136 2.18093 2.19541 2.21070 2.21691 2.23123 2.24339 2.25625 2.28600 2.30056 2.31474 2.32480 2.34443 2.35095 2.36472 2.39206 2.40289 2.40540 2.40920 2.43345 2.43758 2.44445 2.47059 2.48649 2.49091 2.51643 2.53919 2.54509 2.57112 2.59076 2.59994 2.63011 2.64904 2.67833 2.70080 2.72237 2.72796 2.74326 2.75102 2.76371 2.78162 2.78482 2.79076 2.79744 2.80511 2.81193 2.81293 2.83424 2.84140 2.84533 2.85408 2.86010 2.88045 2.88562 2.89290 2.90185 2.90657 2.91436 2.92467 2.93966 2.94529 2.95883 2.96885 2.99080 3.00085 3.00244 3.01051 3.02160 3.03658 3.04046 3.04472 3.06193 3.07530 3.08154 3.09286 3.10536 3.10985 3.12348 3.13657 3.15099 3.15940 3.17485 3.18529 3.20468 3.21320 3.21537 3.23445 3.24043 3.25090 3.25556 3.27506 3.27847 3.29952 3.30473 3.31744 3.32070 3.32594 3.33547 3.34815 3.35771 3.37137 3.38002 3.38969 3.39343 3.40902 3.41337 3.43881 3.44493 3.45832 3.46217 3.47726 3.50188 3.52016 3.52925 3.53359 3.53635 3.55492 3.57937 3.58488 3.58786 3.60323 3.61931 3.62517 3.63508 3.64154 3.65191 3.65533 3.67406 3.67848 3.68854 3.70808 3.71472 3.73216 3.74481 3.75809 3.77343 3.78362 3.78842 3.79292 3.79892 3.80845 3.83093 3.84359 3.85472 3.86339 3.87669 3.88266 3.88787 3.89879 3.92328 3.95027 3.96976 3.99487 4.00738 4.01128 4.04024 4.06692 4.07864 4.09297 4.11766 4.14077 4.14958 4.16581 4.18403 4.19627 4.20258 4.21811 4.22441 4.24177 4.26358 4.26701 4.27546 4.28641 4.29526 4.30138 4.30262 4.31624 4.32218 4.32641 4.33253 4.33526 4.33936 4.35181 4.37123 4.38808 4.39074 4.39693 4.41242 4.41980 4.43263 4.45064 4.45543 4.46051 4.47122 4.48271 4.49293 4.50910 4.51217 4.51945 4.52866 4.53484 4.53866 4.56211 4.56924 4.57751 4.59186 4.60430 4.63506 4.64570 4.65467 4.67224 4.68784 4.70352 4.71940 4.73001 4.73454 4.74546 4.76130 4.76581 4.79701 4.82625 4.84637 4.86313 4.87904 4.92233 4.93619 4.95443 4.99512 5.04098 5.08510 5.11088 5.12407 5.15023 5.16985 5.19119 5.19869 5.23543 5.25097 5.28068 5.28266 5.29229 5.32576 5.34393 5.37634 5.40931 5.42369 5.45210 5.46536 5.48579 5.49019 5.51037 5.55733 5.58133 5.61069 5.61636 5.63465 5.64713 5.67949 5.69338 5.71108 5.71288 5.76090 5.76539 5.76921 5.78527 5.79395 5.81012 5.83905 5.84169 5.85935 5.88099 5.91017 5.93392 5.96136 5.98831 6.00481 6.03862 6.11050 6.14320 6.16562 6.29199 6.30739 6.33891 6.34855 6.40433 6.42089 6.54415 6.63187 6.78013 7.00782 7.07816 7.09093 7.12511 7.14737 7.15856 7.16867 7.22974 7.23179 7.27433 7.27872 7.28135 7.29139 7.29808 7.33603 7.35429 7.36462 7.38384 7.41778 7.43064 7.44145 7.47798 7.49370 7.51458 7.52802 7.57666 7.59887 7.64810 7.66054 7.70434 7.70761 7.77293 7.85045 7.88033 7.92209 7.93468 7.94422 7.94544 7.95953 7.97521 7.97836 8.02703 8.07108 8.11032 8.13251 8.14337 8.15640 8.21195 8.23153 8.27914 8.33183 8.35015 8.38934 8.47601 8.47851 8.51464 8.56591 8.80090 9.37343 10.28736 10.32746 10.56629 10.73071 10.94805 14.30790 14.34274 14.38624 14.42054 14.43630 14.43749 14.44993 14.46008 14.47516 14.48351 14.50786 14.53279 14.58647 14.62220 14.69382 14.71305 14.79631 14.81107 14.91848 14.96184 15.06016 15.09088 15.23551 17.51823 17.54420 17.86256 24.03298 24.21676 24.27385 24.40124 24.52136 24.93243 24.97375 25.11689 25.35020 25.40092 25.77811 35.74827 50.15351 50.24131 50.25997 50.48591 164.21430 189.37078 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 S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.771803 1.274998 -0.497218 -0.644533 -0.511165 -0.623037 -0.782807 0.263287 0.844565 0.060375 0.435466 -0.429040 -0.442893 -0.372285 0.025943 -0.463067 -0.016839 -0.095289 0.157876 0.158942 0.171691 0.160001 0.157001 0.137493 0.161461 0.148841 0.180162 0.137764 0.137882 0.318139 0.219584 0.183793 0.147376 0.167336 -0.00000 6.6787 0.5390 0.7421 6.7414 -128.9338 -108.9628 -120.4420 -5.7401 0.3739 1.2770 -9.4876 10.4834 -0.9958 -5.7401 0.3739 1.2770 150.3610 -0.0627 14.2942 5.7163 -6.1181 7.8422 -0.5620 -14.7931 -11.8752 7.7525 -5276.6817 -2274.4207 -419.0544 -121.4360 37.4267 12.1506 22.2157 -16.4025 3.2644 -1257.1820 -936.0061 -524.6456 -10.5643 36.3179 6.1954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Single Point isocarbophos CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1524.49226 RMSD=6.951e-09 Dipole=2.6391751,-0.2223353,0.1406239 Quadrupole=-7.9255433,7.2424863,0.683057,-2.0516423,0.0278375,3.5553696 PG=C01 [X(C11H16N1O4P1S1)] 0 -3.9441002862 0.5099421218 0.440877733 0 -2.3808334857 -0.5279744505 -0.0199456648 0 2.8972435983 -0.2298560018 -0.3104969761 0 -1.1006098222 0.2659234347 -0.7254775968 0 -2.6363044265 -1.5720003696 -1.2111080402 0 1.0373234691 -1.3785018057 0.2166267795 0 -1.6735392462 -1.3511421091 1.2374636162 0 3.6578692308 -1.4748808287 -0.4528831609 0 0.9863207405 1.0282405527 0.1955305261 0 -0.3626975386 1.2588347348 -0.1222342905 0 1.6053230717 -0.3169742442 0.0351526222 0 3.3728612792 -2.0808124942 -1.8199609347 0 5.1121141671 -1.0887301749 -0.2472431637 0 1.7542760156 2.0929006602 0.6890176103 0 -0.9263107555 2.5201391027 0.0631337234 0 1.1876305668 3.3430589343 0.8995162209 0 -0.1557356708 3.5527988451 0.5862017076 0 -1.6171118348 -2.495681489 -1.6475554957 0 3.3209093498 -2.1534756738 0.3339133254 0 3.9494949268 -3.0009876288 -1.9451822996 0 2.3141103059 -2.3221057491 -1.9203955895 0 3.6578763846 -1.3827618395 -2.6114085162 0 5.7451126024 -1.9765926027 -0.3195721003 0 5.2591200156 -0.6385733389 0.7366971373 0 5.4310022005 -0.3730399562 -1.0091419038 0 2.7990613447 1.9195204141 0.911778824 0 -1.9626468071 2.668906511 -0.2083242875 0 1.7901441026 4.1508667438 1.297095106 0 -0.6045393254 4.5280117263 0.7361785318 0 -0.6688666897 -1.5034580853 1.181659006 0 -2.0509480553 -1.1785050377 2.1560938343 0 -0.7689951335 -1.9517062932 -2.0664946963 0 -2.0852049345 -3.1139429252 -2.4111399833 0 -1.283759604 -3.1182551991 -0.8140125029