Gaussian 16 GINC-GUADALIX ALCAMI Optimization Mecarbam CONF305 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C10H20NO5PS2)] C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.21446099999986 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2699,-.4216,-1.6144;-.6384,-1.5697,1.5175;-1.8959,-.6813,.3765;-2.364,.7261,.9455;-3.3084,-1.4004,.1145;4.308,.4303,.2878;.1283,1.8521,-.458;3.1825,-.6203,-1.3307;2.1966,1.0403,-.0775;.5179,-.312,-1.3655;.9117,.9542,-.6221;-3.1695,1.6588,.2158;-3.3743,-2.7845,-.2392;2.456,2.116,.8777;3.2306,.1976,-.4503;-3.0776,2.9981,.9052;-4.8203,-3.2167,-.2023;5.4713,-.3523,-.0022;6.545,.0461,.9809;.9585,-.3295,-2.3622;.8554,-1.2075,-.8487;-4.2009,1.2988,.1918;-2.8084,1.737,-.8121;-2.7734,-3.3686,.4624;-2.9509,-2.9262,-1.2377;3.1833,2.8253,.4868;2.8234,1.7101,1.8166;1.528,2.6418,1.064;-2.0517,3.3622,.9034;-3.4293,2.9434,1.935;-3.6971,3.7227,.3765;-5.4281,-2.6412,-.8998;-5.2411,-3.1052,.7963;-4.8934,-4.2676,-.4824;5.7907,-.17,-1.0306;5.2333,-1.4142,.0841;6.24,-.1497,2.0083;7.4469,-.5332,.7847;6.8006,1.1015,.8924; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488914/Gau-3283990.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488914/" 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 Mecarbam CONF305 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1031 1.8083 1.9164 1.5886 1.6065 1.4322 1.4301 1.3266 1.4317 1.2029 1.2027 1.3982 1.4618 1.385 1.5202 1.0899 1.0876 1.5091 1.0927 1.0922 1.5096 1.0929 1.0938 1.0886 1.0869 1.0828 1.0886 1.0896 1.0902 1.0895 1.0894 1.09 1.5094 1.0922 1.0916 1.0894 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 99.8749 115.1863 108.5049 99.3571 113.0038 117.8099 101.2978 124.0712 120.9389 116.8323 117.5722 122.9402 119.4179 111.9567 105.8362 108.8041 110.8436 111.9009 107.2071 119.9618 121.3135 118.6744 108.1157 109.1128 109.8868 111.0984 110.2611 108.3553 108.3749 109.4555 109.4636 110.9783 110.8521 107.7003 111.3083 110.471 108.5273 109.1224 108.5431 108.8116 123.988 110.4795 125.5227 110.7035 111.5679 109.4916 108.8196 108.2047 107.9536 111.5611 111.2872 109.513 108.4943 107.9021 107.9564 107.5693 109.7025 109.7915 111.1723 111.1206 107.4874 111.571 109.3403 111.6904 107.8226 108.4421 107.8287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 -29.5503 98.2412 -156.4201 -67.6754 171.4517 56.5274 43.1464 172.1692 -60.8407 77.4114 -47.6558 -171.4305 -164.2467 74.8086 -43.8617 171.1285 49.9684 -67.8605 0.0638 -178.8508 -178.1053 60.8444 -57.0656 10.9191 -166.5345 -166.0231 16.5234 -114.7794 123.8256 4.609 62.2745 -59.1205 -178.337 -175.3803 5.7254 7.7315 -171.1627 -12.2951 165.1226 105.6306 -76.9517 -134.7507 42.667 61.7234 -59.6233 -179.0636 -178.5746 60.0787 -59.3616 -58.4272 -179.7739 60.7858 59.8676 -61.4652 179.2533 -179.9173 58.7499 -60.5316 -60.2809 178.3863 59.1048 60.8937 -179.9257 -60.6629 -178.9826 -59.802 59.4608 -59.3083 59.8723 179.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 581 A 562 A 886 581 2079.3507845337 39 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= 562 RedAO= T EigKep= 9.50D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 22 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00123 0.00318 0.00633 0.00640 0.00650 0.00779 0.00906 0.01174 0.01408 0.01584 0.01800 0.02184 0.02624 0.02816 0.03228 0.03848 0.04885 0.05457 0.05488 0.05503 0.05651 0.05740 0.05760 0.05780 0.05811 0.05881 0.05883 0.05978 0.06015 0.07212 0.07526 0.07764 0.08005 0.10990 0.11293 0.11308 0.11812 0.12167 0.13530 0.13562 0.13604 0.13739 0.14142 0.14973 0.15656 0.15974 0.15997 0.16000 0.16000 0.16002 0.16005 0.16011 0.16021 0.16034 0.16073 0.16366 0.19720 0.21329 0.21456 0.21912 0.21985 0.22174 0.23638 0.24350 0.24789 0.25002 0.25102 0.25197 0.25899 0.26829 0.27851 0.28801 0.30640 0.31351 0.31418 0.32778 0.33512 0.34098 0.34426 0.34484 0.34558 0.34590 0.34707 0.34802 0.34829 0.34839 0.34867 0.34870 0.34875 0.34878 0.34888 0.34946 0.34983 0.35072 0.35148 0.35315 0.35709 0.36179 0.38425 0.41141 0.42793 0.45510 0.46042 0.48471 0.50083 0.55982 0.59905 0.73475 1.03497 1.04895 -5.17263266e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.05125 3.46193 3.66750 3.01900 3.06132 2.75363 2.74664 2.53978 2.74551 2.28834 2.28675 2.66566 2.78895 2.63716 2.89054 2.06019 2.05487 2.85913 2.06574 2.06278 2.86061 2.06537 2.06780 2.06031 2.05759 2.05036 2.06140 2.06391 2.06704 2.06383 2.06352 2.06637 2.86060 2.06406 2.06364 2.06375 2.06550 2.06400 1.73553 2.02083 1.88966 1.73301 1.96037 2.06277 1.76764 2.17774 2.12581 2.02097 2.05477 2.14828 2.07900 1.97357 1.85418 1.90151 1.91750 1.94267 1.86954 2.09242 2.13562 2.05403 1.86671 1.88279 1.89483 1.96275 1.93825 1.91589 1.87273 1.89281 1.89950 1.95347 1.94875 1.89511 1.92639 1.91293 1.88030 1.90610 1.91383 1.92426 2.16408 1.92346 2.19544 1.91500 1.93528 1.91308 1.90663 1.89757 1.89578 1.93252 1.92953 1.91497 1.89672 1.89441 1.89488 1.86792 1.89450 1.89303 1.96112 1.96027 1.88503 1.93505 1.91248 1.93586 1.89201 1.89534 1.89202 -0.68549 1.53339 -2.91316 -1.21565 2.96298 0.95423 0.79024 3.04352 -1.02217 1.39649 -0.80264 -2.95133 -2.89254 1.27542 -0.79978 -3.12542 1.04456 -1.01409 -0.00348 -3.12477 3.13043 1.00990 -1.03408 0.18768 -2.90430 -2.90212 0.28909 -2.04816 2.13500 0.04099 1.04376 -1.05627 3.13292 -3.03510 0.12725 0.15897 -2.96186 -0.26974 2.82092 1.79839 -1.39413 -2.41698 0.67369 1.08182 -1.02588 -3.11881 -3.13759 1.03789 -1.05504 -0.98283 -3.09054 1.09972 1.05723 -1.04583 -3.13525 3.13175 1.02869 -1.06073 -1.02274 -3.12579 1.06797 1.05142 3.13915 -1.05579 3.12937 -1.06609 1.02216 -1.02424 1.06349 -3.13145 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00003 -0.00003 -0.00003 0.00025 0.00028 0.00026 0.00029 0.00027 0.00029 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00007 -0.00006 -0.00007 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 4.05121 3.46194 3.66750 3.01901 3.06135 2.75357 2.74660 2.53980 2.74554 2.28833 2.28674 2.66568 2.78898 2.63712 2.89052 2.06019 2.05488 2.85915 2.06574 2.06278 2.86063 2.06537 2.06780 2.06030 2.05758 2.05036 2.06140 2.06390 2.06703 2.06382 2.06352 2.06636 2.86060 2.06405 2.06364 2.06374 2.06549 2.06400 1.73555 2.02085 1.88968 1.73301 1.96035 2.06276 1.76762 2.17774 2.12577 2.02095 2.05476 2.14830 2.07898 1.97357 1.85418 1.90151 1.91752 1.94267 1.86953 2.09241 2.13564 2.05402 1.86672 1.88281 1.89487 1.96273 1.93823 1.91587 1.87273 1.89284 1.89951 1.95346 1.94874 1.89510 1.92637 1.91292 1.88030 1.90611 1.91385 1.92426 2.16408 1.92344 2.19546 1.91499 1.93528 1.91308 1.90664 1.89757 1.89578 1.93252 1.92953 1.91498 1.89671 1.89441 1.89489 1.86790 1.89450 1.89301 1.96114 1.96028 1.88504 1.93505 1.91248 1.93586 1.89201 1.89534 1.89202 -0.68544 1.53345 -2.91310 -1.21566 2.96294 0.95421 0.79015 3.04347 -1.02225 1.39655 -0.80260 -2.95125 -2.89237 1.27559 -0.79961 -3.12556 1.04441 -1.01424 -0.00345 -3.12474 3.13010 1.00957 -1.03442 0.18753 -2.90447 -2.90226 0.28892 -2.04817 2.13500 0.04099 1.04375 -1.05627 3.13291 -3.03513 0.12722 0.15894 -2.96189 -0.26949 2.82120 1.79865 -1.39384 -2.41671 0.67398 1.08179 -1.02591 -3.11884 -3.13760 1.03789 -1.05504 -0.98290 -3.09060 1.09966 1.05722 -1.04583 -3.13525 3.13176 1.02871 -1.06071 -1.02275 -3.12580 1.06796 1.05138 3.13911 -1.05583 3.12933 -1.06613 1.02212 -1.02424 1.06348 -3.13146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001759 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.331752e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1438 1.832 1.9408 1.5976 1.62 1.4572 1.4535 1.344 1.4529 1.2109 1.2101 1.4106 1.4758 1.3955 1.5296 1.0902 1.0874 1.513 1.0931 1.0916 1.5138 1.0929 1.0942 1.0903 1.0888 1.085 1.0908 1.0922 1.0938 1.0921 1.092 1.0935 1.5138 1.0923 1.092 1.0921 1.093 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 99.4386 115.7849 108.2695 99.2944 112.3209 118.1882 101.2782 124.7753 121.8 115.793 117.7297 123.0872 119.1178 113.0773 106.2364 108.9488 109.8645 111.3071 107.1165 119.8866 122.3623 117.687 106.9545 107.8759 108.5659 112.4573 111.0536 109.7723 107.2997 108.4502 108.8334 111.9258 111.655 108.5821 110.3741 109.6026 107.7335 109.2114 109.6543 110.2517 123.9929 110.2064 125.7894 109.7217 110.8831 109.6111 109.2421 108.7226 108.6202 110.7253 110.5542 109.7198 108.6738 108.5417 108.5689 107.0242 108.5468 108.4627 112.3642 112.3154 108.004 110.87 109.5771 110.9168 108.4044 108.5948 108.405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 -39.2759 87.8567 -166.9117 -69.6515 169.7663 54.6734 45.2773 174.3808 -58.5658 80.0131 -45.9878 -169.0985 -165.7301 73.076 -45.8241 -179.0735 59.8487 -58.103 -0.1993 -179.0359 179.3602 57.8631 -59.2482 10.7533 -166.404 -166.2791 16.5636 -117.3508 122.3263 2.3488 59.8033 -60.5197 179.5029 -173.8982 7.2909 9.1086 -169.7023 -15.4551 161.6269 103.0401 -79.8779 -138.4827 38.5993 61.9837 -58.7788 -178.6945 -179.7708 59.4667 -60.4491 -56.3122 -177.0747 63.0096 60.5747 -59.9216 -179.6366 179.4359 58.9396 -60.7753 -58.5984 -179.0947 61.1903 60.242 179.8598 -60.4923 179.2998 -61.0824 58.5654 -58.6845 60.9333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0430378550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2699,-.4216,-1.6144;-.6384,-1.5697,1.5175;-1.8959,-.6813,.3765;-2.364,.7261,.9455;-3.3084,-1.4004,.1145;4.308,.4303,.2878;.1283,1.8521,-.458;3.1825,-.6203,-1.3307;2.1966,1.0403,-.0775;.5179,-.312,-1.3655;.9117,.9542,-.6221;-3.1695,1.6588,.2158;-3.3743,-2.7845,-.2392;2.456,2.116,.8777;3.2306,.1976,-.4503;-3.0776,2.9981,.9052;-4.8203,-3.2167,-.2023;5.4713,-.3523,-.0022;6.545,.0461,.9809;.9585,-.3295,-2.3622;.8554,-1.2075,-.8487;-4.2009,1.2988,.1917;-2.8084,1.737,-.8121;-2.7734,-3.3686,.4624;-2.9509,-2.9262,-1.2377;3.1833,2.8253,.4868;2.8234,1.7101,1.8166;1.528,2.6418,1.064;-2.0517,3.3622,.9034;-3.4293,2.9434,1.935;-3.6971,3.7227,.3765;-5.4281,-2.6412,-.8998;-5.2411,-3.1052,.7963;-4.8934,-4.2676,-.4824;5.7907,-.17,-1.0306;5.2333,-1.4142,.0841;6.24,-.1497,2.0083;7.4469,-.5332,.7847;6.8006,1.1015,.8924; 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5.517609 8.580421 9.906464 10.309842 12.896714 12.980375 13.256789 2.522979 3.081810 1.773784 1.772421 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.5040014 0.1459058 0.1316647 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= 570 566 567 567 570 MxSgAt= 39 MxSgA2= 39. 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= 562 RedAO= T EigKep= 9.64D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 569 566 568 568 569 MxSgAt= 39 MxSgA2= 39. 1 -8.38206950e-01 7.13765316e-02 3.43369735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004528824 -0.001733675 -0.012828822 0.008821605 -0.006134546 0.010638713 0.000205027 0.002289738 -0.000545767 0.001592246 -0.000367536 0.006259768 -0.007829341 0.005000499 0.002212327 0.005289789 0.007477762 0.010477571 -0.009019588 0.012365838 0.002838249 -0.000446931 -0.010619859 -0.011201339 0.000058675 0.001015733 0.001803377 0.004894078 -0.003571084 -0.002780369 0.002361928 -0.005416528 -0.003721061 -0.007611240 0.008249868 -0.005596111 -0.001253404 -0.012018334 -0.003332043 0.000414104 0.006894821 0.006430577 -0.004501325 0.000857314 -0.000628140 0.000699972 0.002936147 0.001554650 -0.002893709 -0.001091582 0.000360186 0.009228212 -0.006050054 -0.002002758 0.002690688 0.000667650 0.002006672 0.001181593 0.000593968 0.000254050 0.001799801 0.000951952 -0.000009087 -0.000692115 -0.002216107 0.000829530 0.001773997 -0.000883207 -0.000055374 0.000383047 0.000520333 0.001207923 0.000620574 0.001310612 -0.000946297 0.001877162 -0.000148454 -0.001314080 0.001635202 -0.001916324 0.000336110 -0.002372769 -0.000050705 -0.001039199 0.002288635 -0.000557005 -0.000159207 -0.000385928 -0.001329923 0.001849060 -0.001618082 0.001491907 -0.001587593 -0.000221928 0.001939238 -0.001276628 0.000002118 0.001091028 0.001957757 0.000182300 -0.002533553 -0.000755893 -0.001923195 0.000842520 -0.001279485 -0.002487036 -0.000249469 -0.000217856 -0.001641029 -0.000242292 0.001518134 0.002012583 -0.001482354 -0.000661840 -0.000586892 0.002115662 -0.000595705 0.012828822 0.004150167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.17729462931 -1962.17729618606 -0.000001556746 -1962.17729618409 0.000000001970 -1962.17729620444 -0.000000020353 -1962.17729620517 -0.000000000729 -1962.17729620529 -0.000000000117 -1962.17729620547 -0.000000000181 -1962.17729620553 -0.000000000061 -1962.17729621 8 1.957270792273e+03 -8.761218826956e+03 2.778436481099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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) PT40622.500S 2024-09-20T05:08:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.571162 0.016976 -0.741421 0.123407 -0.003615 -0.114519 -0.160207 -0.280770 -0.098575 -0.569957 -0.099626 -0.283447 -0.155978 -0.243057 -0.058342 -0.431975 -0.471016 0.073460 -0.510993 0.230177 0.268234 0.171373 0.204304 0.190150 0.181014 0.158356 0.176856 0.188029 0.163664 0.148129 0.138173 0.145511 0.151036 0.146112 0.164696 0.167974 0.149355 0.149796 0.145556 -0.00000 -88.85870 -88.80575 -77.18615 -19.18523 -19.15906 -19.15321 -19.12268 -19.12233 -14.38186 -10.34650 -10.30752 -10.24514 -10.23776 -10.22822 -10.22032 -10.21147 -10.18190 -10.17279 -10.16140 -7.94534 -7.89358 -6.66836 -5.90890 -5.90571 -5.89913 -5.85807 -5.85034 -5.84991 -4.83071 -4.82984 -4.82847 -1.13739 -1.07973 -1.07643 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5.51613 5.67879 5.83828 5.88536 7.19234 7.93867 7.99589 13.95299 14.01106 14.02209 17.35435 17.38455 17.41635 17.46248 17.50744 17.52460 23.82046 23.82715 23.84507 23.84739 23.86225 23.86877 23.94522 23.96291 23.96398 23.98168 35.53141 49.89814 49.90515 49.91970 50.01161 50.03167 163.32464 189.12522 189.19264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.569027 0.007831 -0.813759 0.076001 0.015257 -0.120388 -0.183705 -0.273127 -0.096135 -0.459411 -0.145478 -0.244278 -0.189147 -0.221355 -0.061482 -0.426349 -0.438832 0.074271 -0.517356 0.229705 0.251930 0.174220 0.210293 0.196908 0.177248 0.158459 0.177776 0.185022 0.165288 0.148588 0.139683 0.147500 0.152725 0.147815 0.166642 0.170434 0.150563 0.151378 0.146237 -0.00000 -7.78506785e-01 2.29332022e-01 2.90967506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9788 0.5829 0.7396 2.1914 -103.1284 -134.1004 -143.7277 -2.1342 6.2446 -1.4139 23.8571 -7.1149 -16.7422 -2.1342 6.2446 -1.4139 -83.8814 16.5721 11.7919 13.9097 -35.0649 -12.3468 -13.4266 4.6547 -8.2610 -9.7032 -7376.4328 -2015.7149 -969.1798 47.6115 52.0125 13.6989 -10.5563 -2.1893 -10.8137 -1575.5137 -1587.9091 -520.5236 41.2045 23.4116 2.2194 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2615,-.6524,-1.6713;-.6142,-1.9277,1.481;-1.8426,-.9094,.3762;-2.1606,.5305,.9911;-3.3363,-1.4953,.1527;4.2588,.541,.3078;.0561,1.8494,-.6944;3.2208,-.6179,-1.3259;2.1419,1.0999,-.198;.5365,-.3865,-1.4422;.8648,.952,-.7786;-2.9531,1.5596,.3307;-3.5697,-2.8907,-.1805;2.3591,2.2512,.6995;3.2108,.2485,-.4812;-2.7078,2.8524,1.0774;-5.0645,-3.0725,-.3356;5.4512,-.2622,.0984;6.4997,.2398,1.068;.9796,-.425,-2.4375;.9474,-1.2193,-.8765;-4.0009,1.2498,.365;-2.6252,1.6381,-.7075;-3.1644,-3.5107,.6232;-3.036,-3.1269,-1.1061;3.1228,2.9129,.29;2.6794,1.8965,1.6778;1.4192,2.7867,.7834;-1.6527,3.1212,1.0112;-2.9891,2.7545,2.1282;-3.303,3.6535,.6297;-5.4501,-2.4375,-1.1361;-5.5801,-2.817,.5924;-5.2859,-4.1147,-.5813;5.7633,-.1559,-.943;5.1966,-1.3103,.2691;6.158,.1336,2.0998;7.4181,-.3403,.9471;6.7294,1.2916,.8837; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Mecarbam CONF305 gas EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2615,-.6524,-1.6713;-.6142,-1.9277,1.481;-1.8426,-.9094,.3762;-2.1606,.5305,.9911;-3.3363,-1.4953,.1527;4.2588,.541,.3078;.0561,1.8494,-.6944;3.2208,-.6179,-1.3259;2.1419,1.0999,-.198;.5365,-.3865,-1.4422;.8648,.952,-.7786;-2.9531,1.5596,.3307;-3.5697,-2.8907,-.1805;2.3591,2.2512,.6995;3.2108,.2485,-.4812;-2.7078,2.8524,1.0774;-5.0645,-3.0725,-.3356;5.4512,-.2622,.0984;6.4997,.2398,1.068;.9796,-.425,-2.4375;.9474,-1.2193,-.8765;-4.0009,1.2498,.365;-2.6252,1.6381,-.7075;-3.1644,-3.5107,.6232;-3.036,-3.1269,-1.1061;3.1228,2.9129,.29;2.6794,1.8965,1.6778;1.4192,2.7867,.7834;-1.6527,3.1212,1.0112;-2.9891,2.7545,2.1282;-3.303,3.6535,.6297;-5.4501,-2.4375,-1.1361;-5.5801,-2.817,.5924;-5.2859,-4.1147,-.5813;5.7633,-.1559,-.943;5.1966,-1.3103,.2691;6.158,.1336,2.0998;7.4181,-.3403,.9471;6.7294,1.2916,.8837; Optimization Mecarbam CONF305 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1438 1.832 1.9408 1.5976 1.62 1.4572 1.4535 1.344 1.4529 1.2109 1.2101 1.4106 1.4758 1.3955 1.5296 1.0902 1.0874 1.513 1.0931 1.0916 1.5138 1.0929 1.0942 1.0903 1.0888 1.085 1.0908 1.0922 1.0938 1.0921 1.092 1.0935 1.5138 1.0923 1.092 1.0921 1.093 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 99.4386 115.7849 108.2695 99.2944 112.3209 118.1882 101.2782 124.7753 121.8 115.793 117.7297 123.0872 119.1178 113.0773 106.2364 108.9488 109.8645 111.3071 107.1165 119.8866 122.3623 117.687 106.9545 107.8759 108.5659 112.4573 111.0536 109.7723 107.2997 108.4502 108.8334 111.9258 111.655 108.5821 110.3741 109.6026 107.7335 109.2114 109.6543 110.2517 123.9929 110.2064 125.7894 109.7217 110.8831 109.6111 109.2421 108.7226 108.6202 110.7253 110.5542 109.7198 108.6738 108.5417 108.5689 107.0242 108.5468 108.4627 112.3642 112.3154 108.004 110.87 109.5771 110.9168 108.4044 108.5948 108.405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 -39.2759 87.8567 -166.9117 -69.6515 169.7663 54.6734 45.2773 174.3808 -58.5658 80.0131 -45.9878 -169.0985 -165.7301 73.076 -45.8241 -179.0735 59.8487 -58.103 -0.1993 -179.0359 179.3602 57.8631 -59.2482 10.7533 -166.404 -166.2791 16.5636 -117.3508 122.3263 2.3488 59.8033 -60.5197 179.5029 -173.8982 7.2909 9.1086 -169.7023 -15.4551 161.6269 103.0401 -79.8779 -138.4827 38.5993 61.9837 -58.7788 -178.6945 -179.7708 59.4667 -60.4491 -56.3122 -177.0747 63.0096 60.5747 -59.9216 -179.6366 179.4359 58.9396 -60.7753 -58.5984 -179.0947 61.1903 60.242 179.8598 -60.4923 179.2998 -61.0824 58.5654 -58.6845 60.9333 -179.4189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00096 0.00109 0.00253 0.00256 0.00278 0.00282 0.00294 0.00503 0.00642 0.00721 0.00862 0.01321 0.01554 0.01790 0.02546 0.03966 0.04360 0.04370 0.04389 0.04480 0.04491 0.04502 0.04589 0.04676 0.04684 0.04998 0.05418 0.06038 0.06173 0.06191 0.06247 0.06360 0.08017 0.09094 0.09515 0.09545 0.09596 0.10541 0.11613 0.11872 0.12175 0.12189 0.12300 0.12445 0.12469 0.12497 0.12688 0.12878 0.13509 0.13516 0.13606 0.13739 0.14640 0.14884 0.16592 0.16598 0.16640 0.17659 0.18064 0.18124 0.19289 0.20019 0.20812 0.21750 0.22454 0.22982 0.24073 0.24167 0.24426 0.24952 0.26348 0.27440 0.27771 0.27943 0.29573 0.30577 0.30922 0.31344 0.31498 0.32758 0.32780 0.33136 0.33152 0.33489 0.33549 0.33594 0.33606 0.33630 0.33746 0.33767 0.34072 0.34184 0.34207 0.34357 0.34443 0.34532 0.34692 0.34887 0.35237 0.35487 0.35840 0.37058 0.39996 0.41483 0.45213 0.46562 0.52214 0.73522 0.83630 0.84567 Angle between quadratic step and forces= 81.53 degrees. 1 2 0.00048105 0.00000013 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.05125 3.46193 3.66750 3.01900 3.06132 2.75363 2.74664 2.53978 2.74551 2.28834 2.28675 2.66566 2.78895 2.63716 2.89054 2.06019 2.05487 2.85913 2.06574 2.06278 2.86061 2.06537 2.06780 2.06031 2.05759 2.05036 2.06140 2.06391 2.06704 2.06383 2.06352 2.06637 2.86060 2.06406 2.06364 2.06375 2.06550 2.06400 1.73553 2.02083 1.88966 1.73301 1.96037 2.06277 1.76764 2.17774 2.12581 2.02097 2.05477 2.14828 2.07900 1.97357 1.85418 1.90151 1.91750 1.94267 1.86954 2.09242 2.13562 2.05403 1.86671 1.88279 1.89483 1.96275 1.93825 1.91589 1.87273 1.89281 1.89950 1.95347 1.94875 1.89511 1.92639 1.91293 1.88030 1.90610 1.91383 1.92426 2.16408 1.92346 2.19544 1.91500 1.93528 1.91308 1.90663 1.89757 1.89578 1.93252 1.92953 1.91497 1.89672 1.89441 1.89488 1.86792 1.89450 1.89303 1.96112 1.96027 1.88503 1.93505 1.91248 1.93586 1.89201 1.89534 1.89202 -0.68549 1.53339 -2.91316 -1.21565 2.96298 0.95423 0.79024 3.04352 -1.02217 1.39649 -0.80264 -2.95133 -2.89254 1.27542 -0.79978 -3.12542 1.04456 -1.01409 -0.00348 -3.12477 3.13043 1.00990 -1.03408 0.18768 -2.90430 -2.90212 0.28909 -2.04816 2.13500 0.04099 1.04376 -1.05627 3.13292 -3.03510 0.12725 0.15897 -2.96186 -0.26974 2.82092 1.79839 -1.39413 -2.41698 0.67369 1.08182 -1.02588 -3.11881 -3.13759 1.03789 -1.05504 -0.98283 -3.09054 1.09972 1.05723 -1.04583 -3.13525 3.13175 1.02869 -1.06073 -1.02274 -3.12579 1.06797 1.05142 3.13915 -1.05579 3.12937 -1.06609 1.02216 -1.02424 1.06349 -3.13145 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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8.841006 7.066117 6.608183 6.695414 0.000000 5.334792 5.122609 4.201741 4.801814 2.640998 10.400058 7.429549 9.272124 8.694613 6.889135 7.590948 5.111145 2.155132 9.419617 9.371755 6.373922 1.091967 11.334080 12.469634 7.611327 6.878854 4.368588 5.501740 2.513548 3.074649 10.424182 9.571560 8.968179 7.131763 6.333454 6.859596 1.774490 0.000000 5.419511 5.555308 4.800770 5.815311 3.346800 10.656783 8.007548 9.227463 9.083581 6.967160 7.971345 6.202537 2.145747 10.030535 9.552033 7.611750 1.093474 11.427562 12.672094 7.504396 6.879272 5.596927 6.339589 2.513246 2.512584 10.993306 10.231547 9.718581 8.251990 7.733210 8.108311 1.774244 1.774415 0.000000 7.079881 7.048873 7.756130 8.185306 9.262644 2.076859 6.054281 2.612335 3.904665 5.255613 5.024846 8.974454 9.755260 4.481108 2.625286 9.213651 11.230139 1.092255 2.177782 5.018916 4.932344 9.951200 8.581349 9.664938 9.288750 4.231991 4.537691 5.523643 8.339968 9.721419 9.959061 11.444719 11.752083 11.742532 0.000000 6.775310 5.967805 7.051418 7.618257 8.535659 2.075630 6.110329 2.631970 3.918989 5.049571 4.997964 8.640491 8.918934 4.573987 2.633721 8.970032 10.428826 1.092033 2.177014 5.088438 4.401842 9.547649 8.415841 8.652922 8.542036 4.704948 4.313257 5.596364 8.191590 9.326522 9.849533 10.797948 10.886314 10.884385 1.767172 0.000000 8.359941 7.105952 8.250386 8.401568 9.827847 2.642801 6.927060 4.574670 4.726812 6.664649 6.080500 9.390236 10.439110 4.569149 3.919317 9.329555 11.922892 2.159171 1.092088 6.907624 6.151368 10.366266 9.342840 10.117773 10.268345 4.495784 3.922557 5.588250 8.433168 9.515222 10.201091 12.321901 12.196822 12.498009 3.081879 2.522093 0.000000 9.071308 8.204987 9.295706 9.618273 10.845338 3.341619 7.854118 4.781295 5.587794 7.284688 6.898751 10.561800 11.336104 5.689531 4.481986 10.618119 12.842300 2.143589 1.093014 7.274372 6.779956 11.543861 10.369098 11.051935 11.012194 5.428105 5.290743 6.766976 9.709037 10.921619 11.445235 13.203278 13.236801 13.340651 2.518855 2.517084 1.772306 0.000000 8.611753 8.040452 8.864628 8.923181 10.469945 2.645589 6.879966 4.564973 4.717211 6.824791 6.105048 9.702032 11.166745 4.478230 3.915587 9.567404 12.634416 2.159857 1.092222 6.858393 6.544823 10.742938 9.495258 11.000813 10.901652 3.998569 4.171189 5.517609 8.580421 9.906464 10.309842 12.896714 12.980375 13.256789 2.522979 3.081810 1.773784 1.772421 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3793,-.3919,1.6305;.9837,-1.394,-1.6591;1.9798,-.2763,-.4243;1.9785,1.2605,-.8607;3.5661,-.5546,-.2493;-4.2893,-.1702,-.2754;-.4494,1.8713,.9354;-3.0117,-1.2674,1.2257;-2.3339,.7609,.3237;-.4366,-.4878,1.4078;-1.0484,.8195,.9015;2.5417,2.3489,-.0722;4.0938,-1.8982,-.0792;-2.7999,1.9378,-.4352;-3.1947,-.325,.489;2.0198,3.6393,-.6652;5.5947,-1.7761,.0755;-5.2819,-1.2268,-.1795;-6.4233,-.8474,-1.0986;-.8508,-.7366,2.3851;-.6674,-1.316,.7421;3.6309,2.2745,-.1274;2.2156,2.233,.963;3.8207,-2.4906,-.956;3.6322,-2.3497,.8043;-3.6822,2.3695,.0379;-3.0481,1.6412,-1.4531;-1.996,2.6663,-.4418;.9324,3.6687,-.5834;2.3042,3.7279,-1.716;2.4362,4.4898,-.1177;5.8452,-1.1729,.9507;6.0344,-1.3094,-.8084;6.0347,-2.7693,.2001;-5.5983,-1.3128,.8624;-4.8125,-2.1695,-.4686;-6.0779,-.7563,-2.1307;-7.1963,-1.6192,-1.0604;-6.8689,.1025,-.7953; 0.5040014 0.1459058 0.1316647 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= 562 RedAO= T EigKep= 9.64D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 569 566 568 568 569 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.17729620537 -1962.17729621 1 1.957270792132e+03 -8.761218827263e+03 2.778436481547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.49% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.78D+02 3.88D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 3.99D+01 9.26D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.10D-01 6.33D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 2.02D-03 3.35D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 1.47D-05 3.96D-04. 101 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 2.87D-08 2.00D-05. 35 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 3.36D-11 8.05D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 3.75D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 724 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.222 6.952 202.274 11.043 1.429 182.402 307.845 26.256 300.306 21.453 8.580 304.066 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT21770.900S 2024-09-20T05:56:55.000 -88.85870 -88.80575 -77.18615 -19.18523 -19.15906 -19.15321 -19.12268 -19.12233 -14.38186 -10.34650 -10.30752 -10.24514 -10.23776 -10.22822 -10.22032 -10.21147 -10.18190 -10.17279 -10.16140 -7.94534 -7.89358 -6.66836 -5.90890 -5.90571 -5.89913 -5.85807 -5.85034 -5.84991 -4.83071 -4.82984 -4.82847 -1.13739 -1.07973 -1.07643 -1.04327 -1.03822 -0.95899 -0.81628 -0.79490 -0.78580 -0.76523 -0.73783 -0.72097 -0.69964 -0.66636 -0.64505 -0.62965 -0.62160 -0.57413 -0.57126 -0.53530 -0.52849 -0.52463 -0.50713 -0.50114 -0.49054 -0.48317 -0.47934 -0.46512 -0.45282 -0.44753 -0.44082 -0.43221 -0.42635 -0.42093 -0.41823 -0.41234 -0.40681 -0.39791 -0.39362 -0.38585 -0.38286 -0.38023 -0.37592 -0.37415 -0.35833 -0.34883 -0.33926 -0.32612 -0.31290 -0.30583 -0.30390 -0.29147 -0.28849 -0.26729 -0.24609 -0.23746 -0.03805 -0.02005 -0.00507 0.00199 0.01122 0.01549 0.01965 0.02009 0.02079 0.02430 0.03159 0.03389 0.03532 0.04021 0.04499 0.04572 0.04757 0.05081 0.05703 0.06139 0.06263 0.06672 0.07143 0.07418 0.07545 0.07802 0.08150 0.08167 0.08717 0.09070 0.09213 0.09898 0.10277 0.10528 0.10747 0.10821 0.10941 0.11651 0.12092 0.12454 0.12737 0.12842 0.13276 0.13457 0.14020 0.14403 0.14833 0.15254 0.15762 0.15976 0.16205 0.16832 0.17179 0.17252 0.17492 0.17598 0.17842 0.18761 0.18925 0.19300 0.19344 0.19537 0.20061 0.20205 0.20489 0.20952 0.21107 0.21461 0.21864 0.22060 0.22320 0.22939 0.23053 0.23371 0.23919 0.24087 0.24223 0.24695 0.24803 0.25369 0.25438 0.25688 0.26236 0.26816 0.27281 0.27583 0.28026 0.28839 0.29236 0.29677 0.30245 0.30347 0.30596 0.30951 0.31834 0.31903 0.32452 0.33173 0.33651 0.33886 0.34204 0.34328 0.35041 0.35730 0.36086 0.36635 0.37426 0.37827 0.38324 0.38717 0.38804 0.38838 0.39373 0.39529 0.40752 0.40989 0.41871 0.42147 0.42363 0.42928 0.43685 0.44006 0.44851 0.45504 0.46042 0.46939 0.47741 0.48028 0.49427 0.50237 0.50887 0.51688 0.52078 0.52802 0.53255 0.53574 0.54033 0.55672 0.55866 0.56695 0.57454 0.57880 0.58687 0.59423 0.60286 0.60781 0.61778 0.61969 0.62570 0.62714 0.63865 0.64653 0.64943 0.65514 0.65752 0.66454 0.66890 0.67380 0.67914 0.68278 0.69148 0.69510 0.70013 0.70492 0.71228 0.71384 0.71948 0.72597 0.72844 0.73599 0.74019 0.74432 0.75707 0.75969 0.76669 0.77743 0.78693 0.80327 0.81362 0.82016 0.84192 0.84344 0.85982 0.86767 0.87369 0.88855 0.89584 0.90080 0.90533 0.91107 0.92591 0.94587 0.95037 0.96131 0.96669 0.97548 0.98914 0.99152 0.99759 1.00421 1.02555 1.03158 1.03959 1.06026 1.06458 1.07574 1.08787 1.09788 1.10809 1.12302 1.13581 1.15496 1.16437 1.17376 1.18279 1.18596 1.19815 1.21069 1.22090 1.23192 1.23970 1.25025 1.25253 1.25296 1.25705 1.28154 1.28924 1.31131 1.31627 1.32861 1.33617 1.34614 1.35195 1.36060 1.39314 1.42931 1.44058 1.45068 1.45433 1.45910 1.47404 1.48241 1.48504 1.49352 1.51250 1.51412 1.52541 1.52745 1.54228 1.54901 1.55220 1.55686 1.56488 1.57053 1.57305 1.57572 1.59036 1.59506 1.59797 1.60928 1.62399 1.62552 1.63067 1.63532 1.64072 1.64479 1.65001 1.65495 1.65916 1.66603 1.67974 1.68697 1.69431 1.70416 1.71623 1.71805 1.72328 1.73251 1.74747 1.75732 1.76447 1.78709 1.79095 1.80194 1.81735 1.83522 1.83699 1.84655 1.84700 1.85000 1.86590 1.87822 1.88853 1.89476 1.90110 1.91054 1.95387 1.97531 1.98018 1.98638 1.99863 2.00938 2.02694 2.03258 2.03791 2.04899 2.06405 2.07845 2.08218 2.09617 2.10712 2.11264 2.13009 2.15990 2.17006 2.17577 2.18864 2.22510 2.23329 2.24148 2.25164 2.26149 2.28993 2.32582 2.33006 2.33143 2.34885 2.43743 2.43993 2.44990 2.45487 2.45982 2.46697 2.47062 2.48155 2.49442 2.49695 2.51139 2.52677 2.53494 2.54272 2.54832 2.56211 2.56614 2.56654 2.57354 2.57413 2.58256 2.59415 2.60387 2.61763 2.62361 2.62834 2.63608 2.64649 2.65408 2.66088 2.66548 2.67058 2.70144 2.72086 2.72955 2.74653 2.77967 2.78893 2.80524 2.81038 2.82913 2.84773 2.85606 2.87772 2.88852 2.89289 2.89579 2.91493 2.91942 2.94282 2.94390 2.95420 2.96727 2.97839 3.01279 3.03249 3.05078 3.09560 3.09799 3.11577 3.13201 3.16736 3.20127 3.23525 3.23948 3.25549 3.26942 3.29695 3.32318 3.36118 3.37264 3.43180 3.46109 3.49486 3.58731 3.59522 3.67610 3.72653 3.76103 3.78143 3.79518 3.79823 3.80290 3.80732 3.80982 3.81386 3.82229 3.82653 3.83103 3.86275 3.91769 3.96988 3.98687 4.00941 4.05301 4.11479 4.12092 4.21916 4.23272 4.25617 4.84413 4.89967 5.00018 5.03265 5.06405 5.10632 5.10686 5.13052 5.14383 5.25504 5.26914 5.39595 5.47448 5.51613 5.67879 5.83828 5.88536 7.19234 7.93868 7.99589 13.95299 14.01106 14.02209 17.35435 17.38455 17.41635 17.46248 17.50744 17.52460 23.82046 23.82715 23.84507 23.84739 23.86225 23.86877 23.94522 23.96291 23.96398 23.98168 35.53141 49.89814 49.90515 49.91970 50.01161 50.03167 163.32464 189.12522 189.19264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.569027 0.007831 -0.813759 0.076000 0.015257 -0.120388 -0.183705 -0.273127 -0.096135 -0.459411 -0.145478 -0.244278 -0.189147 -0.221355 -0.061482 -0.426349 -0.438832 0.074271 -0.517356 0.229705 0.251930 0.174220 0.210293 0.196908 0.177248 0.158459 0.177776 0.185022 0.165288 0.148588 0.139683 0.147500 0.152725 0.147815 0.166642 0.170434 0.150563 0.151378 0.146237 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O N C C C C C C C C C C 0.569027 0.007831 -0.813759 0.076000 0.015257 -0.120388 -0.183705 -0.273127 -0.096135 0.022223 -0.145478 0.140234 0.185009 0.299902 -0.061482 0.027210 0.009208 0.411348 -0.069178 -0.00000 -7.78506807e-01 2.29332193e-01 2.90968107e-01 2.50222221e+02 6.95215823e+00 2.02273915e+02 1.10433616e+01 1.42872967e+00 1.82402107e+02 -3.5487 0.0019 0.0024 0.0025 2.0873 3.1550 11.4700 18.3926 26.0658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4579 18.3220 26.0581 32.3246 45.7496 48.5815 74.3867 78.8940 81.1082 91.0586 104.1073 117.9165 134.3592 136.3517 142.6881 173.1970 203.3627 218.2727 237.8193 247.4962 254.8805 265.2586 273.6756 285.4577 310.3585 313.7590 343.2999 348.5285 382.6714 396.9210 402.7432 453.0411 456.9604 483.3322 553.7000 597.4983 661.7418 703.7151 764.1482 775.5661 784.7328 794.4105 825.3703 827.1006 829.5905 846.4217 886.1518 906.5465 956.2582 974.4395 979.0800 1034.1279 1041.4513 1052.5890 1087.7398 1122.5713 1123.8211 1134.1150 1152.4870 1174.2393 1176.2431 1177.6521 1184.1172 1206.1974 1258.6040 1303.6233 1309.3526 1310.0559 1322.7531 1352.8143 1396.3779 1399.2625 1402.2533 1419.1816 1424.6247 1427.9526 1430.9831 1459.7070 1482.0541 1483.1338 1485.9557 1499.7103 1501.0470 1501.7197 1503.2273 1508.8094 1510.9774 1520.8380 1522.1391 1758.1867 1777.5133 3033.1848 3034.1699 3034.6939 3036.2675 3044.9442 3054.0809 3063.2827 3078.7371 3090.4955 3091.4852 3093.4351 3102.9115 3104.1875 3105.8040 3115.0343 3117.4719 3126.5415 3129.9551 3144.2252 3181.2338 5.1501 4.9842 2.5807 3.2438 3.4749 2.6707 2.6212 2.8584 3.1897 4.6391 3.1996 1.8311 2.2952 2.6716 5.1057 5.3175 3.2919 3.7674 3.0429 2.2040 1.3369 1.8898 1.8679 2.5178 4.5495 3.5090 5.8197 5.8213 4.6968 4.9749 4.1280 7.0060 6.6773 8.5267 3.0513 4.6451 10.8644 5.9464 5.9577 4.2124 7.3756 5.1402 1.1464 1.0927 1.1046 7.2400 2.7739 2.2619 3.3547 3.1464 3.0232 4.5006 3.6069 5.0052 2.1839 2.0232 2.0425 2.1653 1.2943 1.5202 1.5239 1.5666 5.1397 1.1533 2.8850 1.0903 1.1028 1.0921 2.4245 1.9851 1.2078 1.2094 1.3035 1.0946 1.2978 1.3062 1.3475 1.2527 1.0376 1.0378 1.0377 1.0528 1.0485 1.0473 1.0515 1.0558 1.0851 1.0902 1.0847 11.2734 11.9257 1.0497 1.0361 1.0431 1.0349 1.0579 1.0582 1.0356 1.1074 1.1073 1.0611 1.1058 1.1008 1.1006 1.1009 1.1049 1.1061 1.1049 1.1047 1.1029 1.1020 0.0004 0.0010 0.0010 0.0020 0.0043 0.0037 0.0085 0.0105 0.0124 0.0227 0.0204 0.0150 0.0244 0.0293 0.0612 0.0940 0.0802 0.1058 0.1014 0.0795 0.0512 0.0783 0.0824 0.1209 0.2582 0.2035 0.4041 0.4166 0.4052 0.4618 0.3945 0.8472 0.8215 1.1736 0.5512 0.9770 2.8031 1.7350 2.0497 1.4928 2.6760 1.9113 0.4601 0.4404 0.4479 3.0561 1.2834 1.0952 1.8074 1.7603 1.7075 2.8358 2.3050 3.2673 1.5224 1.5022 1.5199 1.6409 1.0129 1.2350 1.2422 1.2801 4.2460 0.9886 2.6926 1.0917 1.1139 1.1043 2.4994 2.1404 1.3875 1.3951 1.5101 1.2989 1.5518 1.5692 1.6257 1.5726 1.3428 1.3450 1.3501 1.3952 1.3918 1.3916 1.3999 1.4161 1.4597 1.4856 1.4807 20.5321 22.2004 5.6902 5.6201 5.6601 5.6210 5.7792 5.8151 5.7254 6.1843 6.2315 5.9751 6.2345 6.2445 6.2487 6.2565 6.3169 6.3335 6.3634 6.3765 6.4240 6.5707 2.0749 1.0459 0.0283 1.2816 0.0146 1.1278 2.4642 1.0442 0.8684 3.3874 1.7189 2.8226 0.5942 1.2542 2.6936 2.2912 4.3487 3.2568 0.6329 0.3653 2.0183 6.2742 0.5138 1.8356 6.7993 10.2122 3.4257 18.1741 5.6551 4.9730 11.6714 0.7777 5.2246 76.3144 5.5910 23.3327 136.9403 7.3565 44.1033 29.8426 19.3515 123.0071 0.1790 0.7597 2.1615 3.9723 10.3667 27.0509 188.8834 150.1765 2.9257 353.1930 270.0055 165.6356 75.7682 4.8715 14.7014 29.0107 2.7881 17.1014 3.2007 14.2219 603.5366 6.4873 18.1892 1.1809 0.7156 1.9123 314.4788 290.4184 0.7739 0.3554 31.6885 19.9445 13.6907 22.1241 6.3055 49.2773 5.4820 8.6012 8.2143 20.8276 0.9532 3.4332 14.8701 35.1569 3.4751 13.1611 4.1282 247.1778 305.3562 16.0528 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Mecarbam CONF305 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2063.3777215600 39 39 39 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 -0.0434641807 0.000000 3.461539 0.000000 2.143830 1.940756 0.000000 3.048875 2.945153 1.597586 0.000000 2.888282 3.059596 1.619983 2.487757 0.000000 5.984538 5.587175 6.271798 6.455668 7.864849 0.000000 2.991602 4.409953 3.515994 3.081248 4.838729 4.514258 0.000000 4.495727 4.929644 5.349801 5.970456 6.778760 2.255930 4.062159 0.000000 4.101775 4.425056 4.499253 4.499945 6.071965 2.247099 2.271232 2.320985 0.000000 1.831973 3.499198 3.039780 3.746432 4.332648 4.216377 2.406034 2.696744 2.516865 0.000000 2.809378 3.947875 3.482623 3.530234 4.950386 3.587194 1.210940 2.883496 1.410608 1.529608 0.000000 3.429635 4.353731 2.707601 1.457157 3.083996 7.283552 3.192245 6.752992 5.142971 4.371236 4.022007 0.000000 3.544028 3.524646 2.686709 3.881040 1.453458 8.561554 5.989933 7.251809 6.967617 4.972335 5.898256 4.521777 0.000000 5.211574 5.187895 5.267658 4.844953 6.839075 2.585993 2.721728 3.616130 1.475849 3.855630 2.470894 5.369740 7.897110 0.000000 4.714806 4.818327 5.254769 5.576600 6.804911 1.343992 3.543972 1.210098 1.395523 2.911767 2.467105 6.353862 7.477976 2.475888 0.000000 4.683041 5.234054 3.923157 2.387102 4.489181 7.380317 3.432891 7.277856 5.312035 5.231083 4.451979 1.512988 5.942069 5.116438 6.651240 0.000000 4.701430 4.941257 3.945411 4.813936 2.390103 10.019720 7.111579 8.697813 8.328264 6.309559 7.179831 5.133996 1.513770 9.193637 8.917984 6.531056 0.000000 6.953035 6.440060 7.327756 7.704865 8.873763 1.452861 5.847571 2.670176 3.590930 5.151993 4.824741 8.602678 9.400198 4.029891 2.369892 8.788030 10.893398 0.000000 8.278631 7.448188 8.449436 8.665482 10.029683 2.385391 6.871349 4.149389 4.618709 6.500186 5.972276 9.572922 10.618443 4.617990 3.635502 9.570977 12.110803 1.513765 0.000000 2.379398 4.489212 4.014575 4.746479 5.146066 4.384371 3.010705 2.509124 2.948198 1.090207 2.159058 5.202702 5.645375 4.348102 3.042854 6.057512 6.925213 5.143188 6.572786 0.000000 2.415014 2.915126 3.073983 4.026013 4.414209 3.932724 3.200650 2.394181 2.695521 1.087393 2.175061 4.938957 4.866432 4.064593 2.726475 5.810053 6.314240 4.706460 6.061172 1.751795 0.000000 3.907631 4.776189 3.052968 2.072718 2.832463 8.290276 4.235742 7.648575 6.170383 5.150900 5.007214 1.093143 4.198529 6.447034 7.329870 2.178914 4.506076 9.576024 10.572438 5.955274 5.667765 0.000000 2.834575 4.642005 2.876871 2.080317 3.326264 7.044377 2.689643 6.296568 4.824318 3.825525 3.557507 1.091575 4.656160 5.215189 6.003328 2.160386 5.317730 8.335965 9.400519 4.499305 4.577780 1.787123 0.000000 4.129809 3.121787 2.928314 4.180197 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9.213651 11.230139 1.092255 2.177782 5.018916 4.932344 9.951200 8.581349 9.664938 9.288750 4.231991 4.537691 5.523643 8.339968 9.721419 9.959061 11.444719 11.752083 11.742532 0.000000 6.775310 5.967805 7.051418 7.618257 8.535659 2.075630 6.110329 2.631970 3.918989 5.049571 4.997964 8.640491 8.918934 4.573987 2.633721 8.970032 10.428826 1.092033 2.177014 5.088438 4.401842 9.547649 8.415841 8.652922 8.542036 4.704948 4.313257 5.596364 8.191590 9.326522 9.849533 10.797948 10.886314 10.884385 1.767172 0.000000 8.359941 7.105952 8.250386 8.401568 9.827847 2.642801 6.927060 4.574670 4.726812 6.664649 6.080500 9.390236 10.439110 4.569149 3.919317 9.329555 11.922892 2.159171 1.092088 6.907624 6.151368 10.366266 9.342840 10.117773 10.268345 4.495784 3.922557 5.588250 8.433168 9.515222 10.201091 12.321901 12.196822 12.498009 3.081879 2.522093 0.000000 9.071308 8.204987 9.295706 9.618273 10.845338 3.341619 7.854118 4.781295 5.587794 7.284688 6.898751 10.561800 11.336104 5.689531 4.481986 10.618119 12.842300 2.143589 1.093014 7.274372 6.779956 11.543861 10.369098 11.051935 11.012194 5.428105 5.290743 6.766976 9.709037 10.921619 11.445235 13.203278 13.236801 13.340651 2.518855 2.517084 1.772306 0.000000 8.611753 8.040452 8.864628 8.923181 10.469945 2.645589 6.879966 4.564973 4.717211 6.824791 6.105048 9.702032 11.166745 4.478230 3.915587 9.567404 12.634416 2.159857 1.092222 6.858393 6.544823 10.742938 9.495258 11.000813 10.901652 3.998569 4.171189 5.517609 8.580421 9.906464 10.309842 12.896714 12.980375 13.256789 2.522979 3.081810 1.773784 1.772421 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.5040014 0.1459058 0.1316647 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= 562 RedAO= T EigKep= 9.64D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 569 566 568 568 569 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.17729620536 -1962.17729621 1 1.957270792063e+03 -8.761218827138e+03 2.778436481490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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. PT154.200S 2024-09-20T05:57:15.000 -88.85870 -88.80575 -77.18615 -19.18523 -19.15906 -19.15321 -19.12268 -19.12233 -14.38186 -10.34650 -10.30752 -10.24514 -10.23776 -10.22822 -10.22032 -10.21147 -10.18190 -10.17279 -10.16140 -7.94534 -7.89358 -6.66836 -5.90890 -5.90571 -5.89913 -5.85807 -5.85034 -5.84991 -4.83071 -4.82984 -4.82847 -1.13739 -1.07973 -1.07643 -1.04327 -1.03822 -0.95899 -0.81628 -0.79490 -0.78580 -0.76523 -0.73783 -0.72097 -0.69964 -0.66636 -0.64505 -0.62965 -0.62160 -0.57413 -0.57126 -0.53530 -0.52849 -0.52463 -0.50713 -0.50114 -0.49054 -0.48317 -0.47934 -0.46512 -0.45282 -0.44753 -0.44082 -0.43221 -0.42635 -0.42093 -0.41823 -0.41234 -0.40681 -0.39791 -0.39362 -0.38585 -0.38286 -0.38023 -0.37592 -0.37415 -0.35833 -0.34883 -0.33926 -0.32612 -0.31290 -0.30583 -0.30390 -0.29147 -0.28849 -0.26729 -0.24609 -0.23746 -0.03805 -0.02005 -0.00507 0.00199 0.01122 0.01549 0.01965 0.02009 0.02079 0.02430 0.03159 0.03389 0.03532 0.04021 0.04499 0.04572 0.04757 0.05081 0.05703 0.06139 0.06263 0.06672 0.07143 0.07418 0.07545 0.07802 0.08150 0.08167 0.08717 0.09070 0.09213 0.09898 0.10277 0.10528 0.10747 0.10821 0.10941 0.11651 0.12092 0.12454 0.12737 0.12842 0.13276 0.13457 0.14020 0.14403 0.14833 0.15254 0.15762 0.15976 0.16205 0.16832 0.17179 0.17252 0.17492 0.17598 0.17842 0.18761 0.18925 0.19300 0.19344 0.19537 0.20061 0.20205 0.20489 0.20952 0.21107 0.21461 0.21864 0.22060 0.22320 0.22939 0.23053 0.23371 0.23919 0.24087 0.24223 0.24695 0.24803 0.25369 0.25438 0.25688 0.26236 0.26816 0.27281 0.27583 0.28026 0.28839 0.29236 0.29677 0.30245 0.30347 0.30596 0.30951 0.31834 0.31903 0.32452 0.33173 0.33651 0.33886 0.34204 0.34328 0.35041 0.35730 0.36086 0.36635 0.37426 0.37827 0.38324 0.38717 0.38804 0.38838 0.39373 0.39529 0.40752 0.40989 0.41871 0.42147 0.42363 0.42928 0.43685 0.44006 0.44851 0.45504 0.46042 0.46939 0.47741 0.48028 0.49427 0.50237 0.50887 0.51688 0.52078 0.52802 0.53255 0.53574 0.54033 0.55672 0.55866 0.56695 0.57454 0.57880 0.58687 0.59423 0.60286 0.60781 0.61778 0.61969 0.62570 0.62714 0.63865 0.64653 0.64943 0.65514 0.65752 0.66454 0.66890 0.67380 0.67914 0.68278 0.69148 0.69510 0.70013 0.70492 0.71228 0.71384 0.71948 0.72597 0.72844 0.73599 0.74019 0.74432 0.75707 0.75969 0.76669 0.77743 0.78693 0.80327 0.81362 0.82016 0.84192 0.84344 0.85982 0.86767 0.87369 0.88855 0.89584 0.90080 0.90533 0.91107 0.92591 0.94587 0.95037 0.96131 0.96669 0.97548 0.98914 0.99152 0.99759 1.00421 1.02555 1.03158 1.03959 1.06026 1.06458 1.07574 1.08787 1.09788 1.10809 1.12302 1.13581 1.15496 1.16437 1.17376 1.18279 1.18596 1.19815 1.21069 1.22090 1.23192 1.23970 1.25025 1.25253 1.25296 1.25705 1.28154 1.28924 1.31131 1.31627 1.32861 1.33617 1.34614 1.35195 1.36060 1.39314 1.42931 1.44058 1.45068 1.45433 1.45910 1.47404 1.48241 1.48504 1.49352 1.51250 1.51412 1.52541 1.52745 1.54228 1.54901 1.55220 1.55686 1.56488 1.57053 1.57305 1.57572 1.59036 1.59506 1.59797 1.60928 1.62399 1.62552 1.63067 1.63532 1.64072 1.64479 1.65001 1.65495 1.65916 1.66603 1.67974 1.68697 1.69431 1.70416 1.71623 1.71805 1.72328 1.73251 1.74747 1.75732 1.76447 1.78709 1.79095 1.80194 1.81735 1.83522 1.83699 1.84655 1.84700 1.85000 1.86590 1.87822 1.88853 1.89476 1.90110 1.91054 1.95387 1.97531 1.98018 1.98638 1.99863 2.00938 2.02694 2.03258 2.03791 2.04899 2.06405 2.07845 2.08218 2.09617 2.10712 2.11264 2.13009 2.15990 2.17006 2.17577 2.18864 2.22510 2.23329 2.24148 2.25164 2.26149 2.28993 2.32582 2.33006 2.33143 2.34885 2.43743 2.43993 2.44990 2.45487 2.45982 2.46697 2.47062 2.48155 2.49442 2.49695 2.51139 2.52677 2.53494 2.54272 2.54832 2.56211 2.56614 2.56654 2.57354 2.57413 2.58256 2.59415 2.60387 2.61763 2.62361 2.62834 2.63608 2.64649 2.65408 2.66088 2.66548 2.67058 2.70144 2.72086 2.72955 2.74653 2.77967 2.78893 2.80524 2.81038 2.82913 2.84773 2.85606 2.87772 2.88852 2.89289 2.89579 2.91493 2.91942 2.94282 2.94390 2.95420 2.96727 2.97839 3.01279 3.03249 3.05078 3.09560 3.09799 3.11577 3.13201 3.16736 3.20127 3.23525 3.23948 3.25549 3.26942 3.29695 3.32318 3.36118 3.37264 3.43180 3.46109 3.49486 3.58731 3.59522 3.67610 3.72653 3.76103 3.78143 3.79518 3.79823 3.80290 3.80732 3.80982 3.81386 3.82229 3.82653 3.83103 3.86275 3.91769 3.96988 3.98687 4.00941 4.05301 4.11479 4.12092 4.21916 4.23272 4.25617 4.84413 4.89967 5.00018 5.03265 5.06405 5.10632 5.10686 5.13052 5.14383 5.25504 5.26914 5.39595 5.47448 5.51613 5.67879 5.83828 5.88536 7.19234 7.93867 7.99589 13.95299 14.01106 14.02209 17.35435 17.38455 17.41635 17.46248 17.50744 17.52460 23.82046 23.82715 23.84507 23.84739 23.86225 23.86877 23.94522 23.96291 23.96398 23.98168 35.53141 49.89814 49.90515 49.91970 50.01161 50.03167 163.32464 189.12522 189.19264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.569027 0.007831 -0.813759 0.076001 0.015257 -0.120388 -0.183705 -0.273127 -0.096135 -0.459411 -0.145478 -0.244278 -0.189147 -0.221355 -0.061482 -0.426349 -0.438832 0.074271 -0.517356 0.229705 0.251930 0.174220 0.210292 0.196908 0.177248 0.158459 0.177776 0.185022 0.165288 0.148588 0.139683 0.147500 0.152725 0.147815 0.166642 0.170434 0.150563 0.151378 0.146237 -0.00000 -1.9788 0.5829 0.7396 2.1914 -103.1284 -134.1004 -143.7277 -2.1342 6.2446 -1.4139 23.8571 -7.1149 -16.7422 -2.1342 6.2446 -1.4139 -83.8814 16.5721 11.7919 13.9097 -35.0649 -12.3468 -13.4267 4.6547 -8.2610 -9.7032 -7376.4327 -2015.7150 -969.1798 47.6116 52.0125 13.6989 -10.5563 -2.1893 -10.8137 -1575.5137 -1587.9091 -520.5236 41.2045 23.4116 2.2194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Mecarbam CONF305 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.1772962 RMSD=2.847e-09 Dipole=0.7078655,0.4218664,-0.2535409 Quadrupole=16.1664914,-4.1710345,-11.9954569,5.740845,4.6008804,2.914464 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.2615244042 -0.6524314168 -1.6712854069 0 -0.6141832635 -1.9276683462 1.4810105696 0 -1.8426246432 -0.9093763695 0.3762273152 0 -2.1606038926 0.5304713586 0.9910513044 0 -3.3362920351 -1.495338073 0.1527262924 0 4.2587927161 0.54095662 0.3077595646 0 0.0561383987 1.8493819387 -0.6943626692 0 3.2207838608 -0.6178635442 -1.325915005 0 2.1418925134 1.0999009556 -0.1979740131 0 0.5365019449 -0.3864685021 -1.4421754652 0 0.8648419 0.9520060366 -0.7785637671 0 -2.9531420796 1.5595864566 0.3306635854 0 -3.5697174047 -2.8906999369 -0.1804688964 0 2.3590815529 2.2512252463 0.6994728722 0 3.2107564426 0.2485458031 -0.4811831065 0 -2.7078413164 2.8523951361 1.0773933284 0 -5.0645044679 -3.0724937879 -0.3355906518 0 5.4512082931 -0.2622276583 0.0983639012 0 6.4996613431 0.2398482119 1.0679781715 0 0.9796136712 -0.4250256535 -2.4375226442 0 0.9473742447 -1.2192821983 -0.8764645659 0 -4.0009213679 1.2498466097 0.3650403724 0 -2.6251592819 1.6380816786 -0.7075084095 0 -3.1644184468 -3.5107017897 0.6231869219 0 -3.0360182329 -3.1269051348 -1.1060600623 0 3.1227998578 2.9128740854 0.2900360014 0 2.6794186523 1.8964774895 1.6777790269 0 1.4191748264 2.7867315408 0.7834204717 0 -1.6527109642 3.1212184407 1.0112137206 0 -2.9891020463 2.7544527343 2.1281734373 0 -3.3030221932 3.6535411839 0.629746347 0 -5.4500587145 -2.4374781473 -1.1361224907 0 -5.5801377286 -2.816961512 0.5924274402 0 -5.2858920273 -4.1147407422 -0.5813426336 0 5.7632682879 -0.1559073632 -0.9429507857 0 5.1965683926 -1.3103454925 0.2690801395 0 6.1580217227 0.1336177886 2.0997983593 0 7.4180682137 -0.3403197004 0.9470909194 0 6.7294074538 1.2916132824 0.8837083302 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2615,-.6524,-1.6713;-.6142,-1.9277,1.481;-1.8426,-.9094,.3762;-2.1606,.5305,.9911;-3.3363,-1.4953,.1527;4.2588,.541,.3078;.0561,1.8494,-.6944;3.2208,-.6179,-1.3259;2.1419,1.0999,-.198;.5365,-.3865,-1.4422;.8648,.952,-.7786;-2.9531,1.5596,.3307;-3.5697,-2.8907,-.1805;2.3591,2.2512,.6995;3.2108,.2485,-.4812;-2.7078,2.8524,1.0774;-5.0645,-3.0725,-.3356;5.4512,-.2622,.0984;6.4997,.2398,1.068;.9796,-.425,-2.4375;.9474,-1.2193,-.8765;-4.0009,1.2498,.365;-2.6252,1.6381,-.7075;-3.1644,-3.5107,.6232;-3.036,-3.1269,-1.1061;3.1228,2.9129,.29;2.6794,1.8965,1.6778;1.4192,2.7867,.7834;-1.6527,3.1212,1.0112;-2.9891,2.7545,2.1282;-3.303,3.6535,.6297;-5.4501,-2.4375,-1.1361;-5.5801,-2.817,.5924;-5.2859,-4.1147,-.5813;5.7633,-.1559,-.943;5.1966,-1.3103,.2691;6.158,.1336,2.0998;7.4181,-.3403,.9471;6.7294,1.2916,.8837; 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 Mecarbam CONF305 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2063.3777215600 39 39 39 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 -0.0434641807 0.000000 3.461539 0.000000 2.143830 1.940756 0.000000 3.048875 2.945153 1.597586 0.000000 2.888282 3.059596 1.619983 2.487757 0.000000 5.984538 5.587175 6.271798 6.455668 7.864849 0.000000 2.991602 4.409953 3.515994 3.081248 4.838729 4.514258 0.000000 4.495727 4.929644 5.349801 5.970456 6.778760 2.255930 4.062159 0.000000 4.101775 4.425056 4.499253 4.499945 6.071965 2.247099 2.271232 2.320985 0.000000 1.831973 3.499198 3.039780 3.746432 4.332648 4.216377 2.406034 2.696744 2.516865 0.000000 2.809378 3.947875 3.482623 3.530234 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10.618119 12.842300 2.143589 1.093014 7.274372 6.779956 11.543861 10.369098 11.051935 11.012194 5.428105 5.290743 6.766976 9.709037 10.921619 11.445235 13.203278 13.236801 13.340651 2.518855 2.517084 1.772306 0.000000 8.611753 8.040452 8.864628 8.923181 10.469945 2.645589 6.879966 4.564973 4.717211 6.824791 6.105048 9.702032 11.166745 4.478230 3.915587 9.567404 12.634416 2.159857 1.092222 6.858393 6.544823 10.742938 9.495258 11.000813 10.901652 3.998569 4.171189 5.517609 8.580421 9.906464 10.309842 12.896714 12.980375 13.256789 2.522979 3.081810 1.773784 1.772421 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3793,-.3919,1.6305;.9837,-1.394,-1.6591;1.9798,-.2763,-.4243;1.9785,1.2605,-.8607;3.5661,-.5546,-.2493;-4.2893,-.1702,-.2754;-.4494,1.8713,.9354;-3.0117,-1.2674,1.2257;-2.3339,.7609,.3237;-.4366,-.4878,1.4078;-1.0484,.8195,.9015;2.5417,2.3489,-.0722;4.0938,-1.8982,-.0792;-2.7999,1.9378,-.4352;-3.1947,-.325,.489;2.0198,3.6393,-.6652;5.5947,-1.7761,.0755;-5.2819,-1.2268,-.1795;-6.4233,-.8474,-1.0986;-.8508,-.7366,2.3851;-.6674,-1.316,.7421;3.6309,2.2745,-.1274;2.2156,2.233,.963;3.8207,-2.4906,-.956;3.6322,-2.3497,.8043;-3.6822,2.3695,.0379;-3.0481,1.6412,-1.4531;-1.996,2.6663,-.4418;.9324,3.6687,-.5834;2.3042,3.7279,-1.716;2.4362,4.4898,-.1177;5.8452,-1.1729,.9507;6.0344,-1.3094,-.8084;6.0347,-2.7693,.2001;-5.5983,-1.3128,.8624;-4.8125,-2.1695,-.4686;-6.0779,-.7563,-2.1307;-7.1963,-1.6192,-1.0604;-6.8689,.1025,-.7953; 0.5040014 0.1459058 0.1316647 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= 562 RedAO= T EigKep= 9.64D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 569 566 568 568 569 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.17729620536 -1962.17729621 1 1.957270792063e+03 -8.761218827138e+03 2.778436481490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549060895 LenY= 7548722753 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 4.6429 267.04 0.0032 0.000 87 88 0.67280 87 89 0.17602 -1962.00667243 2 Singlet-A 4.8848 253.82 0.0023 0.000 86 88 0.39678 86 89 0.16639 87 88 -0.17879 87 89 0.51251 3 Singlet-A 4.9665 249.64 0.0167 0.000 86 88 0.57358 87 89 -0.37984 4 Singlet-A 5.2214 237.46 0.0061 0.000 83 88 0.58945 84 88 -0.28781 85 88 0.15622 86 89 0.12613 5 Singlet-A 5.2683 235.34 0.0333 0.000 83 88 -0.11336 86 89 0.64928 87 89 -0.15488 6 Singlet-A 5.3833 230.31 0.0069 0.000 83 88 -0.14935 85 88 0.65220 85 89 0.18822 7 Singlet-A 5.5853 221.98 0.0077 0.000 85 88 -0.18352 85 89 0.63432 87 89 0.13029 87 91 0.10405 8 Singlet-A 5.7304 216.36 0.0129 0.000 85 89 -0.13079 87 90 0.44266 87 91 0.44240 87 95 -0.17398 87 96 -0.14170 9 Singlet-A 5.8907 210.48 0.0040 0.000 87 90 0.49619 87 91 -0.39484 87 93 -0.21774 87 97 0.11053 10 Singlet-A 5.9530 208.27 0.0182 0.000 80 88 -0.15858 81 88 0.46030 82 88 -0.32287 83 88 -0.13148 84 88 -0.28177 PT10032.800S 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1.68697 1.69431 1.70416 1.71623 1.71805 1.72328 1.73251 1.74747 1.75732 1.76447 1.78709 1.79095 1.80194 1.81735 1.83522 1.83699 1.84655 1.84700 1.85000 1.86590 1.87822 1.88853 1.89476 1.90110 1.91054 1.95387 1.97531 1.98018 1.98638 1.99863 2.00938 2.02694 2.03258 2.03791 2.04899 2.06405 2.07845 2.08218 2.09617 2.10712 2.11264 2.13009 2.15990 2.17006 2.17577 2.18864 2.22510 2.23329 2.24148 2.25164 2.26149 2.28993 2.32582 2.33006 2.33143 2.34885 2.43743 2.43993 2.44990 2.45487 2.45982 2.46697 2.47062 2.48155 2.49442 2.49695 2.51139 2.52677 2.53494 2.54272 2.54832 2.56211 2.56614 2.56654 2.57354 2.57413 2.58256 2.59415 2.60387 2.61763 2.62361 2.62834 2.63608 2.64649 2.65408 2.66088 2.66548 2.67058 2.70144 2.72086 2.72955 2.74653 2.77967 2.78893 2.80524 2.81038 2.82913 2.84773 2.85606 2.87772 2.88852 2.89289 2.89579 2.91493 2.91942 2.94282 2.94390 2.95420 2.96727 2.97839 3.01279 3.03249 3.05078 3.09560 3.09799 3.11577 3.13201 3.16736 3.20127 3.23525 3.23948 3.25549 3.26942 3.29695 3.32318 3.36118 3.37264 3.43180 3.46109 3.49486 3.58731 3.59522 3.67610 3.72653 3.76103 3.78143 3.79518 3.79823 3.80290 3.80732 3.80982 3.81386 3.82229 3.82653 3.83103 3.86275 3.91769 3.96988 3.98687 4.00941 4.05301 4.11479 4.12092 4.21916 4.23272 4.25617 4.84413 4.89967 5.00018 5.03265 5.06405 5.10632 5.10686 5.13052 5.14383 5.25504 5.26914 5.39595 5.47448 5.51613 5.67879 5.83828 5.88536 7.19234 7.93867 7.99589 13.95299 14.01106 14.02209 17.35435 17.38455 17.41635 17.46248 17.50744 17.52460 23.82046 23.82715 23.84507 23.84739 23.86225 23.86877 23.94522 23.96291 23.96398 23.98168 35.53141 49.89814 49.90515 49.91970 50.01161 50.03167 163.32464 189.12522 189.19264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.569027 0.007831 -0.813759 0.076001 0.015257 -0.120388 -0.183705 -0.273127 -0.096135 -0.459411 -0.145478 -0.244278 -0.189147 -0.221355 -0.061482 -0.426349 -0.438832 0.074271 -0.517356 0.229705 0.251930 0.174220 0.210292 0.196908 0.177248 0.158459 0.177776 0.185022 0.165288 0.148588 0.139683 0.147500 0.152725 0.147815 0.166642 0.170434 0.150563 0.151378 0.146237 -0.00000 -1.9788 0.5829 0.7396 2.1914 -103.1284 -134.1004 -143.7277 -2.1342 6.2446 -1.4139 23.8571 -7.1149 -16.7422 -2.1342 6.2446 -1.4139 -83.8814 16.5721 11.7919 13.9097 -35.0649 -12.3468 -13.4267 4.6547 -8.2610 -9.7032 -7376.4327 -2015.7150 -969.1798 47.6116 52.0125 13.6989 -10.5563 -2.1893 -10.8137 -1575.5137 -1587.9091 -520.5236 41.2045 23.4116 2.2194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Mecarbam CONF305 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.1772962 RMSD=2.809e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.2615244042 -0.6524314168 -1.6712854069 0 -0.6141832635 -1.9276683462 1.4810105696 0 -1.8426246432 -0.9093763695 0.3762273152 0 -2.1606038926 0.5304713586 0.9910513044 0 -3.3362920351 -1.495338073 0.1527262924 0 4.2587927161 0.54095662 0.3077595646 0 0.0561383987 1.8493819387 -0.6943626692 0 3.2207838608 -0.6178635442 -1.325915005 0 2.1418925134 1.0999009556 -0.1979740131 0 0.5365019449 -0.3864685021 -1.4421754652 0 0.8648419 0.9520060366 -0.7785637671 0 -2.9531420796 1.5595864566 0.3306635854 0 -3.5697174047 -2.8906999369 -0.1804688964 0 2.3590815529 2.2512252463 0.6994728722 0 3.2107564426 0.2485458031 -0.4811831065 0 -2.7078413164 2.8523951361 1.0773933284 0 -5.0645044679 -3.0724937879 -0.3355906518 0 5.4512082931 -0.2622276583 0.0983639012 0 6.4996613431 0.2398482119 1.0679781715 0 0.9796136712 -0.4250256535 -2.4375226442 0 0.9473742447 -1.2192821983 -0.8764645659 0 -4.0009213679 1.2498466097 0.3650403724 0 -2.6251592819 1.6380816786 -0.7075084095 0 -3.1644184468 -3.5107017897 0.6231869219 0 -3.0360182329 -3.1269051348 -1.1060600623 0 3.1227998578 2.9128740854 0.2900360014 0 2.6794186523 1.8964774895 1.6777790269 0 1.4191748264 2.7867315408 0.7834204717 0 -1.6527109642 3.1212184407 1.0112137206 0 -2.9891020463 2.7544527343 2.1281734373 0 -3.3030221932 3.6535411839 0.629746347 0 -5.4500587145 -2.4374781473 -1.1361224907 0 -5.5801377286 -2.816961512 0.5924274402 0 -5.2858920273 -4.1147407422 -0.5813426336 0 5.7632682879 -0.1559073632 -0.9429507857 0 5.1965683926 -1.3103454925 0.2690801395 0 6.1580217227 0.1336177886 2.0997983593 0 7.4180682137 -0.3403197004 0.9470909194 0 6.7294074538 1.2916132824 0.8837083302 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2615,-.6524,-1.6713;-.6142,-1.9277,1.481;-1.8426,-.9094,.3762;-2.1606,.5305,.9911;-3.3363,-1.4953,.1527;4.2588,.541,.3078;.0561,1.8494,-.6944;3.2208,-.6179,-1.3259;2.1419,1.0999,-.198;.5365,-.3865,-1.4422;.8648,.952,-.7786;-2.9531,1.5596,.3307;-3.5697,-2.8907,-.1805;2.3591,2.2512,.6995;3.2108,.2485,-.4812;-2.7078,2.8524,1.0774;-5.0645,-3.0725,-.3356;5.4512,-.2622,.0984;6.4997,.2398,1.068;.9796,-.425,-2.4375;.9474,-1.2193,-.8765;-4.0009,1.2498,.365;-2.6252,1.6381,-.7075;-3.1644,-3.5107,.6232;-3.036,-3.1269,-1.1061;3.1228,2.9129,.29;2.6794,1.8965,1.6778;1.4192,2.7867,.7834;-1.6527,3.1212,1.0112;-2.9891,2.7545,2.1282;-3.303,3.6535,.6297;-5.4501,-2.4375,-1.1361;-5.5801,-2.817,.5924;-5.2859,-4.1147,-.5813;5.7633,-.1559,-.943;5.1966,-1.3103,.2691;6.158,.1336,2.0998;7.4181,-.3403,.9471;6.7294,1.2916,.8837; 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 Mecarbam CONF305 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1059 A 945 A 945 1364 1059 87 87 2063.3777215600 39 39 39 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 -0.0434641807 0.000000 3.461539 0.000000 2.143830 1.940756 0.000000 3.048875 2.945153 1.597586 0.000000 2.888282 3.059596 1.619983 2.487757 0.000000 5.984538 5.587175 6.271798 6.455668 7.864849 0.000000 2.991602 4.409953 3.515994 3.081248 4.838729 4.514258 0.000000 4.495727 4.929644 5.349801 5.970456 6.778760 2.255930 4.062159 0.000000 4.101775 4.425056 4.499253 4.499945 6.071965 2.247099 2.271232 2.320985 0.000000 1.831973 3.499198 3.039780 3.746432 4.332648 4.216377 2.406034 2.696744 2.516865 0.000000 2.809378 3.947875 3.482623 3.530234 4.950386 3.587194 1.210940 2.883496 1.410608 1.529608 0.000000 3.429635 4.353731 2.707601 1.457157 3.083996 7.283552 3.192245 6.752992 5.142971 4.371236 4.022007 0.000000 3.544028 3.524646 2.686709 3.881040 1.453458 8.561554 5.989933 7.251809 6.967617 4.972335 5.898256 4.521777 0.000000 5.211574 5.187895 5.267658 4.844953 6.839075 2.585993 2.721728 3.616130 1.475849 3.855630 2.470894 5.369740 7.897110 0.000000 4.714806 4.818327 5.254769 5.576600 6.804911 1.343992 3.543972 1.210098 1.395523 2.911767 2.467105 6.353862 7.477976 2.475888 0.000000 4.683041 5.234054 3.923157 2.387102 4.489181 7.380317 3.432891 7.277856 5.312035 5.231083 4.451979 1.512988 5.942069 5.116438 6.651240 0.000000 4.701430 4.941257 3.945411 4.813936 2.390103 10.019720 7.111579 8.697813 8.328264 6.309559 7.179831 5.133996 1.513770 9.193637 8.917984 6.531056 0.000000 6.953035 6.440060 7.327756 7.704865 8.873763 1.452861 5.847571 2.670176 3.590930 5.151993 4.824741 8.602678 9.400198 4.029891 2.369892 8.788030 10.893398 0.000000 8.278631 7.448188 8.449436 8.665482 10.029683 2.385391 6.871349 4.149389 4.618709 6.500186 5.972276 9.572922 10.618443 4.617990 3.635502 9.570977 12.110803 1.513765 0.000000 2.379398 4.489212 4.014575 4.746479 5.146066 4.384371 3.010705 2.509124 2.948198 1.090207 2.159058 5.202702 5.645375 4.348102 3.042854 6.057512 6.925213 5.143188 6.572786 0.000000 2.415014 2.915126 3.073983 4.026013 4.414209 3.932724 3.200650 2.394181 2.695521 1.087393 2.175061 4.938957 4.866432 4.064593 2.726475 5.810053 6.314240 4.706460 6.061172 1.751795 0.000000 3.907631 4.776189 3.052968 2.072718 2.832463 8.290276 4.235742 7.648575 6.170383 5.150900 5.007214 1.093143 4.198529 6.447034 7.329870 2.178914 4.506076 9.576024 10.572438 5.955274 5.667765 0.000000 2.834575 4.642005 2.876871 2.080317 3.326264 7.044377 2.689643 6.296568 4.824318 3.825525 3.557507 1.091575 4.656160 5.215189 6.003328 2.160386 5.317730 8.335965 9.400519 4.499305 4.577780 1.787123 0.000000 4.129809 3.121787 2.928314 4.180197 2.076672 8.462830 6.390495 7.275872 7.077351 5.265298 6.173784 5.083112 1.092947 7.982147 7.482943 6.395605 2.172926 9.222638 10.375881 6.005193 4.940283 4.840372 5.345234 0.000000 3.096987 3.741175 2.922122 4.305883 2.082479 8.286517 5.873190 6.744716 6.745463 4.515071 5.653449 4.902474 1.094233 7.828878 7.127856 6.373947 2.170562 9.038254 10.343629 5.019785 4.422573 4.717110 4.799245 1.775973 0.000000 5.981679 6.230114 6.266775 5.837947 7.821193 2.629978 3.391824 3.884200 2.118302 4.535984 3.175733 6.224959 8.870887 1.090268 2.775096 5.883873 10.161102 3.942017 4.376466 4.813979 4.813306 7.315647 5.971535 8.994578 8.738367 0.000000 5.765778 5.050804 5.478661 5.075765 7.072409 2.491749 3.537071 3.954386 2.107586 4.420187 3.196613 5.801203 8.088378 1.088827 2.767511 5.504254 9.418741 3.851932 4.208388 5.021396 4.385441 6.838739 5.821934 8.031201 8.102490 1.776367 0.000000 5.003956 5.181384 4.946348 4.236583 6.430269 3.651464 2.218183 4.391624 2.081070 3.975121 2.472508 4.563774 7.619144 1.085006 3.354307 4.137994 8.810267 5.101250 5.690249 4.569800 4.361876 5.649292 4.460819 7.790550 7.641334 1.778111 1.783436 0.000000 4.646425 5.175955 4.084724 2.640139 4.988391 6.488334 2.728869 6.572203 4.466192 4.807873 3.774501 2.143120 6.421696 4.116862 5.842329 1.090846 7.198353 7.921280 8.646773 5.603460 5.400344 3.071427 2.469687 6.813090 6.740581 4.834150 4.551005 3.098428 0.000000 5.387696 5.289737 4.219878 2.631644 4.699325 7.793937 4.249630 7.865490 5.871593 5.919684 5.152749 2.158713 6.126556 5.558551 7.178200 1.092172 6.658133 9.190176 9.873393 6.834133 6.349351 2.529082 3.069174 6.445765 6.712141 6.384293 5.750748 4.608938 1.779904 0.000000 5.291867 6.253352 4.797630 3.345030 5.171036 8.183697 4.036362 8.039251 6.070692 5.946132 5.162627 2.143948 6.599596 5.833590 7.433537 1.093830 7.019561 9.604799 10.389319 6.662118 6.639198 2.516919 2.511937 7.165587 7.004196 6.477282 6.322598 4.803553 1.775503 1.775441 0.000000 4.584388 5.522226 4.199509 4.914683 2.648918 10.257566 6.992176 8.861745 8.427983 6.335552 7.175961 4.935846 2.157398 9.291718 9.091391 6.356270 1.092130 11.184511 12.442747 6.861800 6.517559 4.236727 4.977344 3.077520 2.510738 10.205592 9.632737 8.841006 7.066117 6.608183 6.695414 0.000000 5.334792 5.122609 4.201741 4.801814 2.640998 10.400058 7.429549 9.272124 8.694613 6.889135 7.590948 5.111145 2.155132 9.419617 9.371755 6.373922 1.091967 11.334080 12.469634 7.611327 6.878854 4.368588 5.501740 2.513548 3.074649 10.424182 9.571560 8.968179 7.131763 6.333454 6.859596 1.774490 0.000000 5.419511 5.555308 4.800770 5.815311 3.346800 10.656783 8.007548 9.227463 9.083581 6.967160 7.971345 6.202537 2.145747 10.030535 9.552033 7.611750 1.093474 11.427562 12.672094 7.504396 6.879272 5.596927 6.339589 2.513246 2.512584 10.993306 10.231547 9.718581 8.251990 7.733210 8.108311 1.774244 1.774415 0.000000 7.079881 7.048873 7.756130 8.185306 9.262644 2.076859 6.054281 2.612335 3.904665 5.255613 5.024846 8.974454 9.755260 4.481108 2.625286 9.213651 11.230139 1.092255 2.177782 5.018916 4.932344 9.951200 8.581349 9.664938 9.288750 4.231991 4.537691 5.523643 8.339968 9.721419 9.959061 11.444719 11.752083 11.742532 0.000000 6.775310 5.967805 7.051418 7.618257 8.535659 2.075630 6.110329 2.631970 3.918989 5.049571 4.997964 8.640491 8.918934 4.573987 2.633721 8.970032 10.428826 1.092033 2.177014 5.088438 4.401842 9.547649 8.415841 8.652922 8.542036 4.704948 4.313257 5.596364 8.191590 9.326522 9.849533 10.797948 10.886314 10.884385 1.767172 0.000000 8.359941 7.105952 8.250386 8.401568 9.827847 2.642801 6.927060 4.574670 4.726812 6.664649 6.080500 9.390236 10.439110 4.569149 3.919317 9.329555 11.922892 2.159171 1.092088 6.907624 6.151368 10.366266 9.342840 10.117773 10.268345 4.495784 3.922557 5.588250 8.433168 9.515222 10.201091 12.321901 12.196822 12.498009 3.081879 2.522093 0.000000 9.071308 8.204987 9.295706 9.618273 10.845338 3.341619 7.854118 4.781295 5.587794 7.284688 6.898751 10.561800 11.336104 5.689531 4.481986 10.618119 12.842300 2.143589 1.093014 7.274372 6.779956 11.543861 10.369098 11.051935 11.012194 5.428105 5.290743 6.766976 9.709037 10.921619 11.445235 13.203278 13.236801 13.340651 2.518855 2.517084 1.772306 0.000000 8.611753 8.040452 8.864628 8.923181 10.469945 2.645589 6.879966 4.564973 4.717211 6.824791 6.105048 9.702032 11.166745 4.478230 3.915587 9.567404 12.634416 2.159857 1.092222 6.858393 6.544823 10.742938 9.495258 11.000813 10.901652 3.998569 4.171189 5.517609 8.580421 9.906464 10.309842 12.896714 12.980375 13.256789 2.522979 3.081810 1.773784 1.772421 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3793,-.3919,1.6305;.9837,-1.394,-1.6591;1.9798,-.2763,-.4243;1.9785,1.2605,-.8607;3.5661,-.5546,-.2493;-4.2893,-.1702,-.2754;-.4494,1.8713,.9354;-3.0117,-1.2674,1.2257;-2.3339,.7609,.3237;-.4366,-.4878,1.4078;-1.0484,.8195,.9015;2.5417,2.3489,-.0722;4.0938,-1.8982,-.0792;-2.7999,1.9378,-.4352;-3.1947,-.325,.489;2.0198,3.6393,-.6652;5.5947,-1.7761,.0755;-5.2819,-1.2268,-.1795;-6.4233,-.8474,-1.0986;-.8508,-.7366,2.3851;-.6674,-1.316,.7421;3.6309,2.2745,-.1274;2.2156,2.233,.963;3.8207,-2.4906,-.956;3.6322,-2.3497,.8043;-3.6822,2.3695,.0379;-3.0481,1.6412,-1.4531;-1.996,2.6663,-.4418;.9324,3.6687,-.5834;2.3042,3.7279,-1.716;2.4362,4.4898,-.1177;5.8452,-1.1729,.9507;6.0344,-1.3094,-.8084;6.0347,-2.7693,.2001;-5.5983,-1.3128,.8624;-4.8125,-2.1695,-.4686;-6.0779,-.7563,-2.1307;-7.1963,-1.6192,-1.0604;-6.8689,.1025,-.7953; 0.5040014 0.1459058 0.1316647 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= 945 RedAO= T EigKep= 6.53D-06 NBF= 945 NBsUse= 945 1.00D-06 EigRej= -1.00D+00 NBFU= 945 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= 1014 1014 1014 1014 1014 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.18253919231 -1962.27206457396 -0.089525381647 -1962.26708099498 0.004983578978 -1962.27466081257 -0.007579817582 -1962.27479698012 -0.000136167551 -1962.27481186446 -0.000014884341 -1962.27481314971 -0.000001285256 -1962.27481326638 -0.000000116671 -1962.27481329418 -0.000000027800 -1962.27481329604 -0.000000001858 -1962.27481329634 -0.000000000293 -1962.27481330 11 1.956910847019e+03 -8.761620476422e+03 2.779100558727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547485903 LenY= 7546363363 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. PT7822.900S 2024-09-20T06:35:22.000 -88.85574 -88.80260 -77.17285 -19.18455 -19.15754 -19.15206 -19.12048 -19.12010 -14.37989 -10.34227 -10.30394 -10.24277 -10.23450 -10.22626 -10.21659 -10.20963 -10.18034 -10.17086 -10.16028 -7.94142 -7.88990 -6.65135 -5.90457 -5.90170 -5.89614 -5.85337 -5.84725 -5.84693 -4.81397 -4.81344 -4.81162 -1.13295 -1.07341 -1.07094 -1.03871 -1.03276 -0.95582 -0.81086 -0.79261 -0.78204 -0.76314 -0.73437 -0.71562 -0.69630 -0.66220 -0.64167 -0.62755 -0.61931 -0.57181 -0.56775 -0.53259 -0.52493 -0.52313 -0.50518 -0.49846 -0.48871 -0.48186 -0.47743 -0.46260 -0.45067 -0.44559 -0.43821 -0.43101 -0.42495 -0.41932 -0.41710 -0.41152 -0.40524 -0.39675 -0.39238 -0.38455 -0.38185 -0.37942 -0.37475 -0.37208 -0.35626 -0.34701 -0.33812 -0.32523 -0.31216 -0.30418 -0.30185 -0.29003 -0.28757 -0.26558 -0.24498 -0.23674 -0.03642 -0.01894 -0.00605 0.00150 0.01024 0.01529 0.01893 0.01954 0.02032 0.02371 0.03092 0.03350 0.03441 0.03927 0.04401 0.04482 0.04597 0.04967 0.05590 0.05966 0.06080 0.06568 0.07005 0.07222 0.07394 0.07639 0.07920 0.07992 0.08515 0.08807 0.08915 0.09630 0.09980 0.10122 0.10333 0.10531 0.10719 0.11334 0.11801 0.12031 0.12301 0.12415 0.12929 0.13035 0.13745 0.14126 0.14470 0.14838 0.15297 0.15647 0.15769 0.16427 0.16641 0.16855 0.16992 0.17076 0.17390 0.18036 0.18230 0.18504 0.18817 0.19005 0.19322 0.19688 0.19821 0.20156 0.20443 0.20852 0.21084 0.21190 0.21501 0.21915 0.21950 0.22537 0.22826 0.23201 0.23294 0.23373 0.24028 0.24421 0.24452 0.24674 0.24843 0.25243 0.25837 0.26315 0.26560 0.26881 0.27333 0.27558 0.28068 0.28126 0.28384 0.28840 0.29358 0.29680 0.30129 0.30611 0.31221 0.31296 0.31561 0.31708 0.32367 0.32515 0.32819 0.32986 0.33378 0.33716 0.33876 0.34300 0.34539 0.34650 0.35000 0.35250 0.35701 0.35804 0.36391 0.36683 0.37183 0.37821 0.38110 0.38309 0.38716 0.39068 0.39279 0.39572 0.40181 0.40422 0.41012 0.41253 0.41515 0.42271 0.42541 0.43699 0.43897 0.44082 0.44435 0.44917 0.45114 0.46156 0.46602 0.46767 0.47289 0.47400 0.47704 0.48275 0.48446 0.48864 0.49162 0.49628 0.50620 0.50785 0.51122 0.51589 0.52410 0.52495 0.52892 0.53674 0.53723 0.54487 0.54854 0.55119 0.55747 0.56283 0.56819 0.57145 0.57453 0.57779 0.58097 0.58393 0.58857 0.59689 0.59794 0.60821 0.61297 0.61619 0.62313 0.62835 0.62878 0.63301 0.64088 0.64334 0.64893 0.65290 0.65711 0.66073 0.66460 0.66629 0.66871 0.67631 0.68123 0.68623 0.68712 0.68902 0.69918 0.70125 0.70373 0.70855 0.71484 0.71639 0.71890 0.72245 0.73423 0.73655 0.74700 0.75283 0.75576 0.75812 0.76974 0.77218 0.78200 0.78575 0.79383 0.79802 0.80095 0.80388 0.81237 0.82042 0.82421 0.83102 0.83701 0.83937 0.85221 0.85510 0.86013 0.86216 0.86683 0.87300 0.87940 0.89025 0.89445 0.90259 0.90597 0.91007 0.91452 0.92000 0.92418 0.92914 0.93618 0.93922 0.94879 0.95537 0.96130 0.97203 0.97770 0.98516 0.99029 0.99226 0.99521 1.00854 1.01140 1.01887 1.02484 1.02809 1.03593 1.03943 1.04339 1.05445 1.05903 1.06386 1.07045 1.07685 1.07999 1.08471 1.08770 1.08988 1.09237 1.10092 1.10964 1.11001 1.11223 1.11711 1.11947 1.12115 1.12605 1.12764 1.12981 1.13378 1.14166 1.14968 1.15188 1.15268 1.15942 1.16613 1.17397 1.17700 1.18022 1.18460 1.18946 1.19307 1.19753 1.20305 1.20830 1.21195 1.21350 1.21426 1.21843 1.22215 1.22497 1.23189 1.23961 1.24047 1.24740 1.25256 1.25428 1.25823 1.26813 1.27103 1.27650 1.28081 1.28493 1.28762 1.29458 1.29882 1.29968 1.30364 1.30499 1.31279 1.32165 1.32945 1.33355 1.34241 1.34453 1.34745 1.35430 1.35960 1.36120 1.36623 1.37102 1.37471 1.38147 1.38580 1.39834 1.40577 1.41099 1.41510 1.42549 1.43137 1.43959 1.44123 1.45142 1.45314 1.46318 1.47341 1.47901 1.48044 1.48580 1.49651 1.50265 1.50882 1.51196 1.51353 1.52062 1.53009 1.53604 1.54540 1.55549 1.56548 1.57363 1.57891 1.58795 1.59465 1.60206 1.60620 1.63070 1.64133 1.65037 1.65901 1.66650 1.67089 1.68489 1.69356 1.69781 1.70123 1.70783 1.71729 1.72542 1.73431 1.74380 1.75461 1.75810 1.76890 1.77800 1.79006 1.80301 1.80706 1.81359 1.81665 1.83197 1.84018 1.86091 1.86179 1.86817 1.87873 1.88598 1.89252 1.89818 1.91684 1.92081 1.92622 1.93349 1.93972 1.94992 1.95983 1.96898 1.98410 1.98808 1.99730 2.00320 2.01997 2.02532 2.03267 2.03874 2.04726 2.05571 2.06362 2.06787 2.07578 2.10006 2.10163 2.11089 2.12416 2.12805 2.13130 2.13403 2.14221 2.15082 2.15918 2.16342 2.17838 2.18255 2.19032 2.20613 2.21241 2.21593 2.21873 2.22520 2.23630 2.24345 2.25566 2.26584 2.27547 2.27968 2.29517 2.30755 2.32304 2.33258 2.34775 2.36462 2.37359 2.38933 2.41146 2.43107 2.45512 2.46372 2.48134 2.49478 2.50067 2.51022 2.53662 2.53783 2.56436 2.58453 2.60909 2.61862 2.65560 2.66960 2.67679 2.68702 2.72032 2.73323 2.78576 2.79217 2.79693 2.80989 2.82722 2.83447 2.83864 2.85097 2.86289 2.87139 2.87562 2.88599 2.89527 2.89926 2.91126 2.91707 2.92318 2.93019 2.94769 2.94979 2.96082 2.96472 2.97438 2.99125 2.99217 2.99647 3.00499 3.00858 3.01585 3.02154 3.03540 3.05813 3.06051 3.07245 3.08929 3.09471 3.09822 3.11756 3.12033 3.13323 3.14520 3.16601 3.17280 3.17997 3.18252 3.19079 3.19444 3.20371 3.21461 3.23169 3.23559 3.24057 3.24662 3.25336 3.25437 3.26006 3.28456 3.29357 3.30025 3.30275 3.31899 3.33083 3.33955 3.35124 3.35597 3.36115 3.37200 3.37786 3.38549 3.39751 3.40421 3.41112 3.42177 3.45735 3.46853 3.49974 3.51106 3.51573 3.52802 3.54878 3.56553 3.57559 3.58647 3.58868 3.60554 3.61145 3.61907 3.63569 3.64201 3.64909 3.65733 3.66577 3.67592 3.68334 3.68558 3.70328 3.71783 3.72651 3.75456 3.76551 3.80468 3.81949 3.82541 3.83438 3.84287 3.85583 3.86174 3.87132 3.87874 3.88877 3.91329 3.91934 3.92708 3.92904 3.95384 3.95509 3.97884 4.03181 4.05412 4.06534 4.07749 4.07907 4.10130 4.11055 4.12159 4.13626 4.14543 4.14856 4.17322 4.19454 4.20437 4.22185 4.24773 4.26505 4.26620 4.27357 4.28491 4.28671 4.29681 4.29984 4.30479 4.30627 4.30969 4.31732 4.32510 4.33039 4.34068 4.34914 4.35215 4.37315 4.37924 4.38594 4.39043 4.39417 4.40037 4.41128 4.43843 4.43874 4.46669 4.48188 4.48927 4.49475 4.50269 4.52165 4.52588 4.53475 4.53856 4.55548 4.56198 4.56887 4.57714 4.59382 4.60239 4.60871 4.61939 4.62959 4.63121 4.63887 4.64723 4.65598 4.66287 4.68328 4.68679 4.70278 4.73091 4.73521 4.75333 4.75383 4.77136 4.78448 4.80850 4.81730 4.82561 4.83253 4.84242 4.87686 4.89712 4.91130 4.95428 4.95846 4.99626 5.11527 5.11866 5.13531 5.13888 5.16244 5.16633 5.18931 5.19518 5.21260 5.22083 5.23664 5.24287 5.26065 5.26240 5.28390 5.30553 5.32142 5.33820 5.36919 5.37133 5.40941 5.42769 5.44180 5.46249 5.48472 5.48958 5.51613 5.53078 5.54668 5.55477 5.57141 5.57850 5.58523 5.60130 5.60504 5.61232 5.62444 5.63077 5.64332 5.66470 5.72430 5.72917 5.73923 5.74504 5.74707 5.75693 5.76597 5.76743 5.79918 5.81318 5.82149 5.83281 5.84410 5.85443 5.85947 5.86092 5.88781 5.91839 5.92354 5.97758 5.99462 6.01840 6.05581 6.16065 6.30173 6.33336 6.35484 6.36473 6.40275 6.44904 6.56537 6.66194 6.81283 7.05232 7.11763 7.14186 7.17740 7.19132 7.20957 7.21403 7.21704 7.23238 7.25530 7.27863 7.32030 7.34667 7.39147 7.41509 7.41776 7.42375 7.42467 7.43452 7.43666 7.44720 7.45276 7.59271 7.67384 7.73485 7.74817 7.74967 7.76037 7.78763 7.87317 7.88023 7.89402 7.91405 7.93350 7.94015 7.95325 7.96848 7.99009 8.08811 8.09291 8.16366 8.20358 8.21032 8.21839 8.22444 8.23851 8.25830 8.26929 8.28195 8.29291 8.36179 8.39753 8.41232 8.43162 8.47292 10.51641 10.58046 10.86527 11.27661 11.38671 14.22791 14.29664 14.33308 14.40219 14.40381 14.40995 14.42064 14.43600 14.44280 14.47019 14.47458 14.48509 14.49200 14.50718 14.51871 14.53879 14.68995 14.71017 14.73250 14.81809 14.82789 14.84869 14.92738 14.94274 14.98058 15.10070 15.10733 15.23078 17.50643 17.53148 17.56440 17.77043 17.84002 17.96705 24.23130 24.24156 24.25160 24.27347 24.36203 24.49167 24.49189 24.51022 25.06407 25.18341 36.07972 50.18701 50.19410 50.23082 50.48404 50.51477 164.13987 189.40178 189.44575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.441342 -0.660873 1.139200 -0.423708 -0.476448 -0.472775 -0.624130 -0.693060 -0.781805 -0.298006 0.698632 0.093190 0.057158 -0.144166 1.009928 -0.569361 -0.491572 0.144361 -0.474154 0.191599 0.267545 0.165619 0.213008 0.190665 0.179896 0.151270 0.167221 0.193626 0.180461 0.149860 0.146969 0.146691 0.147554 0.150413 0.158431 0.163436 0.148981 0.149399 0.146286 -0.00000 -1.9340 0.7009 0.6460 2.1561 -102.9314 -133.8215 -142.6575 -1.9674 6.2294 -1.5058 23.5388 -7.3514 -16.1874 -1.9674 6.2294 -1.5058 -80.7651 15.8104 11.5042 13.5760 -32.5591 -13.0538 -12.3830 4.6967 -7.9342 -9.9717 -7372.9398 -2017.5289 -964.5666 46.1437 52.7117 13.8752 -10.3302 -3.7471 -10.8479 -1582.3680 -1582.4542 -519.0195 40.1882 21.7200 2.5751 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Single Point Mecarbam CONF305 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2748133 RMSD=6.527e-09 Dipole=0.681355,0.45884,-0.2116894 Quadrupole=15.9833043,-4.4075189,-11.5757854,5.6191207,4.569575,2.9037174 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.2615244042 -0.6524314168 -1.6712854069 0 -0.6141832635 -1.9276683462 1.4810105696 0 -1.8426246432 -0.9093763695 0.3762273152 0 -2.1606038926 0.5304713586 0.9910513044 0 -3.3362920351 -1.495338073 0.1527262924 0 4.2587927161 0.54095662 0.3077595646 0 0.0561383987 1.8493819387 -0.6943626692 0 3.2207838608 -0.6178635442 -1.325915005 0 2.1418925134 1.0999009556 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-2.816961512 0.5924274402 0 -5.2858920273 -4.1147407422 -0.5813426336 0 5.7632682879 -0.1559073632 -0.9429507857 0 5.1965683926 -1.3103454925 0.2690801395 0 6.1580217227 0.1336177886 2.0997983593 0 7.4180682137 -0.3403197004 0.9470909194 0 6.7294074538 1.2916132824 0.8837083302